BerkeleyGW version 3.0 Epsilon code, Complex version, run on 14-Dec-2023 at 17:17:29 +0800 ..o. .oxxo. .oxxxxo... oxxxxxxo. .oxxxxxxx. .ooooooxxo.. .oooooooxo.. .oooooxxo... .........oxooo...... ............................ ................................. .................................... . ..oo. .... .................................oooxxxxxxxo. .............oxxxx@ox@@@x@x.....................o...........ooooooooooxx. .o.........oox@x.oo........xxx@@............ooxxxxo..........ooooxxxxxoxo .x........x@xxo...............o@xxo........oxxx@@@xoooooooooooooooxxxo... .o......ox@@o..................oox@o.....ooxxx@xoooxxxxxxxoooooooooooo.... o..ooooo@@xoooo....ooo...........x@o.....ooxxxxo .oxxxxxxxxxxooooooo.... . .oooo@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@....ooooox. .oxx@@@@@xxoo........ .ooooxxxxxxxooooooxooooooooooooooxo...oooooxx. ..ox@xxxoo......... .ooooooxxxx@xoooooooooooooxxoooooooooooxxxxx. .oxxooooooooxxo. .oooooxxxxx@@@xxxxxxxxxxxxxxxxxxxxxxxxoxxxxo. .oxxxxxxxxo. ....oooxxxxx@@@xo..oxxx@@@@@@xxxxoxxoooooooxx. .oxxxoo.. .....ooxxxx@@xo. ........ .ooooooooxxo ..oooxxxx@@@o .oooooooxoo. ....oxooxxxxx. .ooo..oooo. .....o.ooxxxxxo. .oooooooxo. ......ooooxxxxxxo. .ooooooxoo.. ........ooxxxxxxxo.. .o....oxoo... .......ooooxxxxxxxo. ........oooo. .ooooooo..ooxxxxoooo. .........ooo... ..oxo...ooooxxxoooo.. .ooo......oooo... .ooooo....o. .oxxxoo....ooo.... .oooooo... ...ooooo...ooo.. ... .oo....... ....ooo... __ __ ______ [ | [ | ._____ _ _ |_ _ \ | | _ | | / ___ \| | | | | |_) | .---. _. _.| | / | .---. | | .---. _ _ / / \_|\ \ /\ / / | __'./ /__\\[ /`\_| '' < / /__\\ | |/ /__\\| \ | | | _____ \ \/ \/ / _| |__| | \__. | | | |`\ \ | \___. | || \___. \ \/ / \ \.___| | \ /\ / |_______/ \.__./[_] [__| \_] \.__./[___]\.__./ \ / \.____./ \/ \/ / / /_/ -------------------------------------------------------------------------------- Please cite the main BerkeleyGW paper when using results from this calculation: Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. Cohen, and Steven G. Louie, "BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures," Comput. Phys. Commun. 183, 1269 (2012) Aditionally, PLEASE CITE ALL PAPERS REPORTED AT THE END OF THIS CALCULATION. -------------------------------------------------------------------------------- Running MPI version (parallel) Running with 17 MPI task(s) Using OpenMP. Number of threads per MPI task: 20 Compilation flags: - Compiler: INTEL - Para. flags: MPI, OMP - Math flags: USESCALAPACK, UNPACKED, USEFFTW3 - Debug flags: Running with verbosity level 1 (default). We will start a new calculation from scratch. We`ll perform a uniform sampling of the full BZ. Computing the static inverse dielectric matrix We are using matrix communication scheme We are communicating via MPI We are using no truncation Reading header of WFN Highest occupied band (unshifted grid) = 8 Valence max (unshifted grid) = 4.750750 eV Conduction min (unshifted grid) = 6.379462 eV Middle energy (unshifted grid) = 5.565106 eV Fermi energy (unshifted grid) = 5.565106 eV Reading header of WFNq Highest occupied band (shifted grid) = 8 Calculation parameters: - Cutoff of the dielectric matrix (Ry): 10.00 - Total number of bands in the calculation: 19 - Number of fully occupied valence bands: 8 - Number of partially occ. conduction bands: 0 - Monkhorst-Pack q-grid for epsilon(q): 6 6 6 Running with 4 valence pools Number of conduction bands per processor: 3 Number of valence bands per processor: 2 Memory available: 3639.9 MB per PE Memory required for execution: 32.5 MB per PE Memory required for vcoul: .0 MB per PE Number of electrons per unit cell (from ifmax) = 16.000000 Number of electrons per unit cell (from occupations) = 16.000000 Plasma Frequency = 1.681851 Ry Started reading wavefunctions (WFN) with 4104 state(s) at 17:17:29. WARNING: The number of cpus does not divide evenly in the optimal number of pools. 1cpus are doing no work [ 17:17:29 | 0% ] state 1 / 4104. [ 17:17:29 | 0% ] state 3 / 4104, remaining: 0 s. [ 17:17:29 | 10% ] state 411 / 4104, remaining: 0 s. [ 17:17:29 | 20% ] state 821 / 4104, remaining: 0 s. [ 17:17:29 | 30% ] state 1232 / 4104, remaining: 0 s. [ 17:17:29 | 40% ] state 1642 / 4104, remaining: 0 s. [ 17:17:29 | 50% ] state 2052 / 4104, remaining: 0 s. [ 17:17:29 | 60% ] state 2463 / 4104, remaining: 0 s. [ 17:17:29 | 70% ] state 2873 / 4104, remaining: 0 s. [ 17:17:29 | 80% ] state 3284 / 4104, remaining: 0 s. [ 17:17:29 | 90% ] state 3694 / 4104, remaining: 0 s. [ 17:17:29 | 100% ] state 4104 / 4104, remaining: 0 s. Finished reading wavefunctions (WFN) at 17:17:29. Elapsed time: 0 s. - Screened Coulomb cutoff: 10.000 Ry - Total number of bands: 19 - Number of q-points: 216 Scissors parameters: - Valence: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 - Conduction: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 Q0 and |Q0| = 0.000000 0.000000 0.001000 0.000431 Q and |Q| = 0.000000 0.000000 0.166667 0.071900 Q and |Q| = 0.000000 0.000000 0.333333 0.143800 Q and |Q| = 0.000000 0.000000 0.500000 0.215700 Q and |Q| = 0.000000 0.000000 0.666667 0.287600 Q and |Q| = 0.000000 0.000000 0.833333 0.359500 Q and |Q| = 0.000000 0.166667 0.000000 0.254686 Q and |Q| = 0.000000 0.166667 0.166667 0.264641 Q and |Q| = 0.000000 0.166667 0.333333 0.292478 Q and |Q| = 0.000000 0.166667 0.500000 0.333754 Q and |Q| = 0.000000 0.166667 0.666667 0.384160 Q and |Q| = 0.000000 0.166667 0.833333 0.440574 Q and |Q| = 0.000000 0.333333 0.000000 0.509372 Q and |Q| = 0.000000 0.333333 0.166667 0.514422 Q and |Q| = 0.000000 0.333333 0.333333 0.529281 Q and |Q| = 0.000000 0.333333 0.500000 0.553161 Q and |Q| = 0.000000 0.333333 0.666667 0.584957 Q and |Q| = 0.000000 0.333333 0.833333 0.623459 Q and |Q| = 0.000000 0.500000 0.000000 0.764059 Q and |Q| = 0.000000 0.500000 0.166667 0.767434 Q and |Q| = 0.000000 0.500000 0.333333 0.777473 Q and |Q| = 0.000000 0.500000 0.500000 0.793922 Q and |Q| = 0.000000 0.500000 0.666667 0.816394 Q and |Q| = 0.000000 0.500000 0.833333 0.844409 Q and |Q| = 0.000000 0.666667 0.000000 1.018745 Q and |Q| = 0.000000 0.666667 0.166667 1.021279 Q and |Q| = 0.000000 0.666667 0.333333 1.028844 Q and |Q| = 0.000000 0.666667 0.500000 1.041330 Q and |Q| = 0.000000 0.666667 0.666667 1.058563 Q and |Q| = 0.000000 0.666667 0.833333 1.080316 Q and |Q| = 0.000000 0.833333 0.000000 1.273431 Q and |Q| = 0.000000 0.833333 0.166667 1.275459 Q and |Q| = 0.000000 0.833333 0.333333 1.281525 Q and |Q| = 0.000000 0.833333 0.500000 1.291570 Q and |Q| = 0.000000 0.833333 0.666667 1.305504 Q and |Q| = 0.000000 0.833333 0.833333 1.323203 Q and |Q| = 0.166667 0.000000 0.000000 0.254686 Q and |Q| = 0.166667 0.000000 0.166667 0.264641 Q and |Q| = 0.166667 0.000000 0.333333 0.292478 Q and |Q| = 0.166667 0.000000 0.500000 0.333754 Q and |Q| = 0.166667 0.000000 0.666667 0.384160 Q and |Q| = 0.166667 0.000000 0.833333 0.440574 Q and |Q| = 0.166667 0.166667 0.000000 0.441129 Q and |Q| = 0.166667 0.166667 0.166667 0.446951 Q and |Q| = 0.166667 0.166667 0.333333 0.463976 Q and |Q| = 0.166667 0.166667 0.500000 0.491042 Q and |Q| = 0.166667 0.166667 0.666667 0.526602 Q and |Q| = 0.166667 0.166667 0.833333 0.569066 Q and |Q| = 0.166667 0.333333 0.000000 0.673836 Q and |Q| = 0.166667 0.333333 0.166667 0.677662 Q and |Q| = 0.166667 0.333333 0.333333 0.689009 Q and |Q| = 0.166667 0.333333 0.500000 0.707518 Q and |Q| = 0.166667 0.333333 0.666667 0.732646 Q and |Q| = 0.166667 0.333333 0.833333 0.763738 Q and |Q| = 0.166667 0.500000 0.000000 0.918284 Q and |Q| = 0.166667 0.500000 0.166667 0.921095 Q and |Q| = 0.166667 0.500000 0.333333 0.929475 Q and |Q| = 0.166667 0.500000 0.500000 0.943278 Q and |Q| = 0.166667 0.500000 0.666667 0.962268 Q and |Q| = 0.166667 0.500000 0.833333 0.986147 Q and |Q| = 0.166667 0.666667 0.000000 1.167119 Q and |Q| = 0.166667 0.666667 0.166667 1.169331 Q and |Q| = 0.166667 0.666667 0.333333 1.175944 Q and |Q| = 0.166667 0.666667 0.500000 1.186884 Q and |Q| = 0.166667 0.666667 0.666667 1.202032 Q and |Q| = 0.166667 0.666667 0.833333 1.221232 Q and |Q| = 0.166667 0.833333 0.000000 1.418033 Q and |Q| = 0.166667 0.833333 0.166667 1.419855 Q and |Q| = 0.166667 0.833333 0.333333 1.425305 Q and |Q| = 0.166667 0.833333 0.500000 1.434344 Q and |Q| = 0.166667 0.833333 0.666667 1.446904 Q and |Q| = 0.166667 0.833333 0.833333 1.462894 Q and |Q| = 0.333333 0.000000 0.000000 0.509372 Q and |Q| = 0.333333 0.000000 0.166667 0.514422 Q and |Q| = 0.333333 0.000000 0.333333 0.529281 Q and |Q| = 0.333333 0.000000 0.500000 0.553161 Q and |Q| = 0.333333 0.000000 0.666667 0.584957 Q and |Q| = 0.333333 0.000000 0.833333 0.623459 Q and |Q| = 0.333333 0.166667 0.000000 0.673836 Q and |Q| = 0.333333 0.166667 0.166667 0.677662 Q and |Q| = 0.333333 0.166667 0.333333 0.689009 Q and |Q| = 0.333333 0.166667 0.500000 0.707518 Q and |Q| = 0.333333 0.166667 0.666667 0.732646 Q and |Q| = 0.333333 0.166667 0.833333 0.763738 Q and |Q| = 0.333333 0.333333 0.000000 0.882259 Q and |Q| = 0.333333 0.333333 0.166667 0.885184 Q and |Q| = 0.333333 0.333333 0.333333 0.893901 Q and |Q| = 0.333333 0.333333 0.500000 0.908244 Q and |Q| = 0.333333 0.333333 0.666667 0.927952 Q and |Q| = 0.333333 0.333333 0.833333 0.952692 Q and |Q| = 0.333333 0.500000 0.000000 1.110152 Q and |Q| = 0.333333 0.500000 0.166667 1.112477 Q and |Q| = 0.333333 0.500000 0.333333 1.119426 Q and |Q| = 0.333333 0.500000 0.500000 1.130912 Q and |Q| = 0.333333 0.500000 0.666667 1.146800 Q and |Q| = 0.333333 0.500000 0.833333 1.166909 Q and |Q| = 0.333333 0.666667 0.000000 1.347673 Q and |Q| = 0.333333 0.666667 0.166667 1.349589 Q and |Q| = 0.333333 0.666667 0.333333 1.355323 Q and |Q| = 0.333333 0.666667 0.500000 1.364826 Q and |Q| = 0.333333 0.666667 0.666667 1.378019 Q and |Q| = 0.333333 0.666667 0.833333 1.394798 Q and |Q| = 0.333333 0.833333 0.000000 1.590515 Q and |Q| = 0.333333 0.833333 0.166667 1.592139 Q and |Q| = 0.333333 0.833333 0.333333 1.597002 Q and |Q| = 0.333333 0.833333 0.500000 1.605075 Q and |Q| = 0.333333 0.833333 0.666667 1.616308 Q and |Q| = 0.333333 0.833333 0.833333 1.630637 Q and |Q| = 0.500000 0.000000 0.000000 0.764059 Q and |Q| = 0.500000 0.000000 0.166667 0.767434 Q and |Q| = 0.500000 0.000000 0.333333 0.777473 Q and |Q| = 0.500000 0.000000 0.500000 0.793922 Q and |Q| = 0.500000 0.000000 0.666667 0.816394 Q and |Q| = 0.500000 0.000000 0.833333 0.844409 Q and |Q| = 0.500000 0.166667 0.000000 0.918284 Q and |Q| = 0.500000 0.166667 0.166667 0.921095 Q and |Q| = 0.500000 0.166667 0.333333 0.929475 Q and |Q| = 0.500000 0.166667 0.500000 0.943278 Q and |Q| = 0.500000 0.166667 0.666667 0.962268 Q and |Q| = 0.500000 0.166667 0.833333 0.986147 Q and |Q| = 0.500000 0.333333 0.000000 1.110152 Q and |Q| = 0.500000 0.333333 0.166667 1.112477 Q and |Q| = 0.500000 0.333333 0.333333 1.119426 Q and |Q| = 0.500000 0.333333 0.500000 1.130912 Q and |Q| = 0.500000 0.333333 0.666667 1.146800 Q and |Q| = 0.500000 0.333333 0.833333 1.166909 Q and |Q| = 0.500000 0.500000 0.000000 1.323388 Q and |Q| = 0.500000 0.500000 0.166667 1.325340 Q and |Q| = 0.500000 0.500000 0.333333 1.331178 Q and |Q| = 0.500000 0.500000 0.500000 1.340852 Q and |Q| = 0.500000 0.500000 0.666667 1.354279 Q and |Q| = 0.500000 0.500000 0.833333 1.371349 Q and |Q| = 0.500000 0.666667 0.000000 1.549196 Q and |Q| = 0.500000 0.666667 0.166667 1.550863 Q and |Q| = 0.500000 0.666667 0.333333 1.555855 Q and |Q| = 0.500000 0.666667 0.500000 1.564140 Q and |Q| = 0.500000 0.666667 0.666667 1.575665 Q and |Q| = 0.500000 0.666667 0.833333 1.590361 Q and |Q| = 0.500000 0.833333 0.000000 1.782804 Q and |Q| = 0.500000 0.833333 0.166667 1.784253 Q and |Q| = 0.500000 0.833333 0.333333 1.788594 Q and |Q| = 0.500000 0.833333 0.500000 1.795805 Q and |Q| = 0.500000 0.833333 0.666667 1.805852 Q and |Q| = 0.500000 0.833333 0.833333 1.818689 Q and |Q| = 0.666667 0.000000 0.000000 1.018745 Q and |Q| = 0.666667 0.000000 0.166667 1.021279 Q and |Q| = 0.666667 0.000000 0.333333 1.028844 Q and |Q| = 0.666667 0.000000 0.500000 1.041330 Q and |Q| = 0.666667 0.000000 0.666667 1.058563 Q and |Q| = 0.666667 0.000000 0.833333 1.080316 Q and |Q| = 0.666667 0.166667 0.000000 1.167119 Q and |Q| = 0.666667 0.166667 0.166667 1.169331 Q and |Q| = 0.666667 0.166667 0.333333 1.175944 Q and |Q| = 0.666667 0.166667 0.500000 1.186884 Q and |Q| = 0.666667 0.166667 0.666667 1.202032 Q and |Q| = 0.666667 0.166667 0.833333 1.221232 Q and |Q| = 0.666667 0.333333 0.000000 1.347673 Q and |Q| = 0.666667 0.333333 0.166667 1.349589 Q and |Q| = 0.666667 0.333333 0.333333 1.355323 Q and |Q| = 0.666667 0.333333 0.500000 1.364826 Q and |Q| = 0.666667 0.333333 0.666667 1.378019 Q and |Q| = 0.666667 0.333333 0.833333 1.394798 Q and |Q| = 0.666667 0.500000 0.000000 1.549196 Q and |Q| = 0.666667 0.500000 0.166667 1.550863 Q and |Q| = 0.666667 0.500000 0.333333 1.555855 Q and |Q| = 0.666667 0.500000 0.500000 1.564140 Q and |Q| = 0.666667 0.500000 0.666667 1.575665 Q and |Q| = 0.666667 0.500000 0.833333 1.590361 Q and |Q| = 0.666667 0.666667 0.000000 1.764518 Q and |Q| = 0.666667 0.666667 0.166667 1.765982 Q and |Q| = 0.666667 0.666667 0.333333 1.770368 Q and |Q| = 0.666667 0.666667 0.500000 1.777653 Q and |Q| = 0.666667 0.666667 0.666667 1.787802 Q and |Q| = 0.666667 0.666667 0.833333 1.800768 Q and |Q| = 0.666667 0.833333 0.000000 1.989163 Q and |Q| = 0.666667 0.833333 0.166667 1.990462 Q and |Q| = 0.666667 0.833333 0.333333 1.994354 Q and |Q| = 0.666667 0.833333 0.500000 2.000824 Q and |Q| = 0.666667 0.833333 0.666667 2.009847 Q and |Q| = 0.666667 0.833333 0.833333 2.021388 Q and |Q| = 0.833333 0.000000 0.000000 1.273431 Q and |Q| = 0.833333 0.000000 0.166667 1.275459 Q and |Q| = 0.833333 0.000000 0.333333 1.281525 Q and |Q| = 0.833333 0.000000 0.500000 1.291570 Q and |Q| = 0.833333 0.000000 0.666667 1.305504 Q and |Q| = 0.833333 0.000000 0.833333 1.323203 Q and |Q| = 0.833333 0.166667 0.000000 1.418033 Q and |Q| = 0.833333 0.166667 0.166667 1.419855 Q and |Q| = 0.833333 0.166667 0.333333 1.425305 Q and |Q| = 0.833333 0.166667 0.500000 1.434344 Q and |Q| = 0.833333 0.166667 0.666667 1.446904 Q and |Q| = 0.833333 0.166667 0.833333 1.462894 Q and |Q| = 0.833333 0.333333 0.000000 1.590515 Q and |Q| = 0.833333 0.333333 0.166667 1.592139 Q and |Q| = 0.833333 0.333333 0.333333 1.597002 Q and |Q| = 0.833333 0.333333 0.500000 1.605075 Q and |Q| = 0.833333 0.333333 0.666667 1.616308 Q and |Q| = 0.833333 0.333333 0.833333 1.630637 Q and |Q| = 0.833333 0.500000 0.000000 1.782804 Q and |Q| = 0.833333 0.500000 0.166667 1.784253 Q and |Q| = 0.833333 0.500000 0.333333 1.788594 Q and |Q| = 0.833333 0.500000 0.500000 1.795805 Q and |Q| = 0.833333 0.500000 0.666667 1.805852 Q and |Q| = 0.833333 0.500000 0.833333 1.818689 Q and |Q| = 0.833333 0.666667 0.000000 1.989163 Q and |Q| = 0.833333 0.666667 0.166667 1.990462 Q and |Q| = 0.833333 0.666667 0.333333 1.994354 Q and |Q| = 0.833333 0.666667 0.500000 2.000824 Q and |Q| = 0.833333 0.666667 0.666667 2.009847 Q and |Q| = 0.833333 0.666667 0.833333 2.021388 Q and |Q| = 0.833333 0.833333 0.000000 2.205647 Q and |Q| = 0.833333 0.833333 0.166667 2.206819 Q and |Q| = 0.833333 0.833333 0.333333 2.210330 Q and |Q| = 0.833333 0.833333 0.500000 2.216169 Q and |Q| = 0.833333 0.833333 0.666667 2.224319 Q and |Q| = 0.833333 0.833333 0.833333 2.234753 GPU acceleration is : DISABLED Algorithms used: - mtxel : CPU_ALGO - chi_summation : CPU_ALGO You have a slightly shifted q0 vector and a semiconductor. So, reading from WFNq. Reading header of WFNq Highest occupied band (shifted grid) = 8 Started reading wavefunctions (WFNq) with 1728 state(s) at 17:17:29. [ 17:17:29 | 0% ] state 1 / 1728. [ 17:17:29 | 0% ] state 3 / 1728, remaining: 0 s. [ 17:17:29 | 10% ] state 173 / 1728, remaining: 0 s. [ 17:17:29 | 20% ] state 346 / 1728, remaining: 0 s. [ 17:17:29 | 30% ] state 519 / 1728, remaining: 0 s. [ 17:17:29 | 40% ] state 692 / 1728, remaining: 0 s. [ 17:17:29 | 50% ] state 865 / 1728, remaining: 0 s. [ 17:17:29 | 60% ] state 1037 / 1728, remaining: 0 s. [ 17:17:29 | 70% ] state 1210 / 1728, remaining: 0 s. [ 17:17:29 | 80% ] state 1383 / 1728, remaining: 0 s. [ 17:17:29 | 90% ] state 1556 / 1728, remaining: 0 s. Finished reading wavefunctions (WFNq) at 17:17:29. Elapsed time: 0 s. Summary of the WFN files: - Number of k-points in WFN: 216 - Number of k-points in WFNq: 216 - Number of k-points in the full BZ of WFN: 216 ================================================================================ 17:17:29 Dealing with q = 0.000000 0.000000 0.001000 1 / 216 ================================================================================ This is the special q->0 point. Rank of the polarizability matrix (nmtx): 165 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:17:29. [ 17:17:29 | 0% ] transition 1 / 432. [ 17:17:29 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:17:30 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:17:30 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:17:30 | 30% ] transition 130 / 432, remaining: 2 s. [ 17:17:30 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:17:30 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:17:31 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:17:31 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:17:31 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:17:31 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:17:31. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:17:32. [ 17:17:32 | 0% ] processor 1 / 17. [ 17:17:32 | 6% ] processor 2 / 17. [ 17:17:32 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:17:32 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:17:32 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:17:32 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:17:32 | 47% ] processor 9 / 17, remaining: 1 s. [ 17:17:32 | 59% ] processor 11 / 17, remaining: 1 s. [ 17:17:32 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:17:32 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:17:33 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:17:33 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:17:33. Elapsed time: 1 s. q-pt 1: Head of Epsilon = 2.710773461362995E+000 1.925826880102534E-018 q-pt 1: Epsilon(2,2) = 2.184039021907425E+000 6.533933414048009E-019 q-pt 1: Head of Epsilon Inverse = 4.867882496037843E-001 -9.713213283041762E-020 q-pt 1: Epsilon Inverse(2,2) = 5.904580854181635E-001 2.351079966622764E-019 For q0 points, you should check the symmetry (eps(G,G') = eps*(-G,-G')) by using the eps0sym code. Wavefunction convergence, as well as a finite q-shift may cause this property of eps(G,G') to be broken. Writing dielectric matrix to file Started writing matrix with 165 column(s) at 17:17:33. [ 17:17:33 | 0% ] column 1 / 165. [ 17:17:33 | 1% ] column 3 / 165, remaining: 0 s. [ 17:17:33 | 10% ] column 17 / 165, remaining: 0 s. [ 17:17:33 | 19% ] column 33 / 165, remaining: 0 s. [ 17:17:33 | 30% ] column 50 / 165, remaining: 0 s. [ 17:17:33 | 39% ] column 66 / 165, remaining: 0 s. [ 17:17:33 | 50% ] column 83 / 165, remaining: 0 s. [ 17:17:33 | 59% ] column 99 / 165, remaining: 0 s. [ 17:17:33 | 70% ] column 116 / 165, remaining: 0 s. [ 17:17:33 | 79% ] column 132 / 165, remaining: 0 s. [ 17:17:33 | 90% ] column 149 / 165, remaining: 0 s. [ 17:17:33 | 99% ] column 165 / 165, remaining: 0 s. Finished writing matrix at 17:17:33. Elapsed time: 0 s. Ok ================================================================================ 17:17:33 Dealing with q = 0.000000 0.000000 0.166667 2 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 165 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:17:33. [ 17:17:33 | 0% ] transition 1 / 432. [ 17:17:33 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:17:33 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:17:33 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:17:34 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:17:34 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:17:34 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:17:34 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:17:34 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:17:35 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:17:35 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:17:35. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:17:35. [ 17:17:35 | 0% ] processor 1 / 17. [ 17:17:35 | 6% ] processor 2 / 17. [ 17:17:35 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:17:35 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:17:35 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:17:35 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:17:35 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:17:35 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:17:35 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:17:35 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:17:36 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:17:36 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:17:36. Elapsed time: 1 s. q-pt 2: Head of Epsilon = 2.630930172642918E+000 -3.467484187775981E-018 q-pt 2: Epsilon(2,2) = 2.297079005998690E+000 -4.406690856715955E-019 q-pt 2: Head of Epsilon Inverse = 5.061501263246068E-001 -4.826235522957314E-020 q-pt 2: Epsilon Inverse(2,2) = 5.677747237677918E-001 -1.291671000657529E-018 Writing dielectric matrix to file Started writing matrix with 165 column(s) at 17:17:36. [ 17:17:36 | 0% ] column 1 / 165. [ 17:17:36 | 1% ] column 3 / 165, remaining: 0 s. [ 17:17:36 | 10% ] column 17 / 165, remaining: 0 s. [ 17:17:36 | 19% ] column 33 / 165, remaining: 0 s. [ 17:17:36 | 30% ] column 50 / 165, remaining: 0 s. [ 17:17:36 | 39% ] column 66 / 165, remaining: 0 s. [ 17:17:36 | 50% ] column 83 / 165, remaining: 0 s. [ 17:17:36 | 59% ] column 99 / 165, remaining: 0 s. [ 17:17:36 | 70% ] column 116 / 165, remaining: 0 s. [ 17:17:36 | 79% ] column 132 / 165, remaining: 0 s. [ 17:17:36 | 90% ] column 149 / 165, remaining: 0 s. [ 17:17:36 | 99% ] column 165 / 165, remaining: 0 s. Finished writing matrix at 17:17:36. Elapsed time: 0 s. Ok ================================================================================ 17:17:36 Dealing with q = 0.000000 0.000000 0.333333 3 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 164 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:17:36. [ 17:17:36 | 0% ] transition 1 / 432. [ 17:17:36 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:17:36 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:17:36 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:17:36 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:17:37 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:17:37 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:17:37 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:17:37 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:17:37 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:17:37 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:17:38. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:17:38. [ 17:17:38 | 0% ] processor 1 / 17. [ 17:17:38 | 6% ] processor 2 / 17. [ 17:17:38 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:17:38 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:17:38 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:17:38 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:17:38 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:17:38 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:17:38 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:17:38 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:17:38 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:17:38 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:17:38. Elapsed time: 1 s. q-pt 3: Head of Epsilon = 2.580409682794200E+000 2.935083626903120E-018 q-pt 3: Epsilon(2,2) = 2.405788911183512E+000 1.240613366353200E-018 q-pt 3: Head of Epsilon Inverse = 5.146559017660612E-001 -1.458653242380658E-018 q-pt 3: Epsilon Inverse(2,2) = 5.462400201809954E-001 -1.347434851506161E-018 Writing dielectric matrix to file Started writing matrix with 164 column(s) at 17:17:38. [ 17:17:38 | 0% ] column 1 / 164. [ 17:17:38 | 1% ] column 3 / 164, remaining: 0 s. [ 17:17:38 | 10% ] column 17 / 164, remaining: 0 s. [ 17:17:38 | 20% ] column 33 / 164, remaining: 0 s. [ 17:17:38 | 30% ] column 50 / 164, remaining: 0 s. [ 17:17:38 | 40% ] column 66 / 164, remaining: 0 s. [ 17:17:38 | 49% ] column 82 / 164, remaining: 0 s. [ 17:17:38 | 60% ] column 99 / 164, remaining: 0 s. [ 17:17:38 | 70% ] column 115 / 164, remaining: 0 s. [ 17:17:38 | 80% ] column 132 / 164, remaining: 0 s. [ 17:17:38 | 90% ] column 148 / 164, remaining: 0 s. [ 17:17:38 | 99% ] column 164 / 164, remaining: 0 s. Finished writing matrix at 17:17:38. Elapsed time: 0 s. Ok ================================================================================ 17:17:38 Dealing with q = 0.000000 0.000000 0.500000 4 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 158 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:17:38. [ 17:17:38 | 0% ] transition 1 / 432. [ 17:17:38 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:17:39 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:17:39 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:17:39 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:17:39 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:17:39 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:17:40 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:17:40 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:17:40 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:17:40 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:17:40. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:17:40. [ 17:17:40 | 0% ] processor 1 / 17. [ 17:17:40 | 6% ] processor 2 / 17. [ 17:17:40 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:17:40 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:17:41 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:17:41 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:17:41 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:17:41 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:17:41 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:17:41 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:17:41 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:17:41 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:17:41. Elapsed time: 1 s. q-pt 4: Head of Epsilon = 2.502822288362334E+000 -1.335117141138237E-018 q-pt 4: Epsilon(2,2) = 2.502822288357892E+000 -3.714244054789690E-019 q-pt 4: Head of Epsilon Inverse = 5.282148489932618E-001 1.818737441466308E-018 q-pt 4: Epsilon Inverse(2,2) = 5.282148489936451E-001 1.904936920694297E-018 Writing dielectric matrix to file Started writing matrix with 158 column(s) at 17:17:41. [ 17:17:41 | 0% ] column 1 / 158. [ 17:17:41 | 1% ] column 3 / 158, remaining: 0 s. [ 17:17:41 | 9% ] column 16 / 158, remaining: 0 s. [ 17:17:41 | 20% ] column 32 / 158, remaining: 0 s. [ 17:17:41 | 30% ] column 48 / 158, remaining: 0 s. [ 17:17:41 | 40% ] column 64 / 158, remaining: 0 s. [ 17:17:41 | 50% ] column 80 / 158, remaining: 0 s. [ 17:17:41 | 59% ] column 95 / 158, remaining: 0 s. [ 17:17:41 | 70% ] column 111 / 158, remaining: 0 s. [ 17:17:41 | 80% ] column 127 / 158, remaining: 0 s. [ 17:17:41 | 90% ] column 143 / 158, remaining: 0 s. Finished writing matrix at 17:17:41. Elapsed time: 0 s. Ok ================================================================================ 17:17:41 Dealing with q = 0.000000 0.000000 0.666667 5 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 164 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:17:41. [ 17:17:41 | 0% ] transition 1 / 432. [ 17:17:41 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:17:41 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:17:41 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:17:42 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:17:42 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:17:42 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:17:42 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:17:42 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:17:42 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:17:43 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:17:43. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:17:43. [ 17:17:43 | 0% ] processor 1 / 17. [ 17:17:43 | 6% ] processor 2 / 17. [ 17:17:43 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:17:43 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:17:43 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:17:43 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:17:43 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:17:43 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:17:43 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:17:43 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:17:44 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:17:44 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:17:44. Elapsed time: 1 s. q-pt 5: Head of Epsilon = 2.580409682797335E+000 1.723500006472259E-018 q-pt 5: Epsilon(2,2) = 2.405788911178309E+000 2.589365691554347E-018 q-pt 5: Head of Epsilon Inverse = 5.146559017657982E-001 -5.572862766611286E-019 q-pt 5: Epsilon Inverse(2,2) = 5.462400201814649E-001 -4.107376103174965E-019 Writing dielectric matrix to file Started writing matrix with 164 column(s) at 17:17:44. [ 17:17:44 | 0% ] column 1 / 164. [ 17:17:44 | 1% ] column 3 / 164, remaining: 0 s. [ 17:17:44 | 10% ] column 17 / 164, remaining: 0 s. [ 17:17:44 | 20% ] column 33 / 164, remaining: 0 s. [ 17:17:44 | 30% ] column 50 / 164, remaining: 0 s. [ 17:17:44 | 40% ] column 66 / 164, remaining: 0 s. [ 17:17:44 | 49% ] column 82 / 164, remaining: 0 s. [ 17:17:44 | 60% ] column 99 / 164, remaining: 0 s. [ 17:17:44 | 70% ] column 115 / 164, remaining: 0 s. [ 17:17:44 | 80% ] column 132 / 164, remaining: 0 s. [ 17:17:44 | 90% ] column 148 / 164, remaining: 0 s. [ 17:17:44 | 99% ] column 164 / 164, remaining: 0 s. Finished writing matrix at 17:17:44. Elapsed time: 0 s. Ok ================================================================================ 17:17:44 Dealing with q = 0.000000 0.000000 0.833333 6 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 165 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:17:44. [ 17:17:44 | 0% ] transition 1 / 432. [ 17:17:44 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:17:44 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:17:45 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:17:45 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:17:45 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:17:45 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:17:45 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:17:45 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:17:46 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:17:46 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:17:46. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:17:46. [ 17:17:46 | 0% ] processor 1 / 17. [ 17:17:46 | 6% ] processor 2 / 17. [ 17:17:46 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:17:46 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:17:46 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:17:46 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:17:46 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:17:46 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:17:46 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:17:46 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:17:47 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:17:47 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:17:47. Elapsed time: 1 s. q-pt 6: Head of Epsilon = 2.630930172644533E+000 -2.971017349505079E-018 q-pt 6: Epsilon(2,2) = 2.297079005992926E+000 -2.863665412545566E-018 q-pt 6: Head of Epsilon Inverse = 5.061501263244860E-001 3.045722410019401E-019 q-pt 6: Epsilon Inverse(2,2) = 5.677747237683372E-001 2.726759063080691E-018 Writing dielectric matrix to file Started writing matrix with 165 column(s) at 17:17:47. [ 17:17:47 | 0% ] column 1 / 165. [ 17:17:47 | 1% ] column 3 / 165, remaining: 0 s. [ 17:17:47 | 10% ] column 17 / 165, remaining: 0 s. [ 17:17:47 | 19% ] column 33 / 165, remaining: 0 s. [ 17:17:47 | 30% ] column 50 / 165, remaining: 0 s. [ 17:17:47 | 39% ] column 66 / 165, remaining: 0 s. [ 17:17:47 | 50% ] column 83 / 165, remaining: 0 s. [ 17:17:47 | 59% ] column 99 / 165, remaining: 0 s. [ 17:17:47 | 70% ] column 116 / 165, remaining: 0 s. [ 17:17:47 | 79% ] column 132 / 165, remaining: 0 s. [ 17:17:47 | 90% ] column 149 / 165, remaining: 0 s. [ 17:17:47 | 99% ] column 165 / 165, remaining: 0 s. Finished writing matrix at 17:17:47. Elapsed time: 0 s. Ok ================================================================================ 17:17:47 Dealing with q = 0.000000 0.166667 0.000000 7 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 156 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:17:47. [ 17:17:47 | 0% ] transition 1 / 432. [ 17:17:47 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:17:47 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:17:47 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:17:47 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:17:47 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:17:48 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:17:48 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:17:48 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:17:48 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:17:48 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:17:48. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:17:49. [ 17:17:49 | 0% ] processor 1 / 17. [ 17:17:49 | 6% ] processor 2 / 17. [ 17:17:49 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:17:49 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:17:49 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:17:49 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:17:49 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:17:49 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:17:49 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:17:49 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:17:49 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:17:49 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:17:49. Elapsed time: 1 s. q-pt 7: Head of Epsilon = 4.244177909266778E+000 3.374874803868155E-019 q-pt 7: Epsilon(2,2) = 2.598467321954312E+000 -5.751673229640795E-018 q-pt 7: Head of Epsilon Inverse = 2.944892216156841E-001 5.190356021036177E-019 q-pt 7: Epsilon Inverse(2,2) = 4.621344869975019E-001 1.170506247642974E-019 Writing dielectric matrix to file Started writing matrix with 156 column(s) at 17:17:49. [ 17:17:49 | 0% ] column 1 / 156. [ 17:17:49 | 1% ] column 3 / 156, remaining: 0 s. [ 17:17:49 | 10% ] column 16 / 156, remaining: 0 s. [ 17:17:49 | 20% ] column 32 / 156, remaining: 0 s. [ 17:17:49 | 29% ] column 47 / 156, remaining: 0 s. [ 17:17:49 | 40% ] column 63 / 156, remaining: 0 s. [ 17:17:49 | 49% ] column 78 / 156, remaining: 0 s. [ 17:17:49 | 60% ] column 94 / 156, remaining: 0 s. [ 17:17:49 | 70% ] column 110 / 156, remaining: 0 s. [ 17:17:49 | 79% ] column 125 / 156, remaining: 0 s. [ 17:17:49 | 90% ] column 141 / 156, remaining: 0 s. [ 17:17:49 | 99% ] column 156 / 156, remaining: 0 s. Finished writing matrix at 17:17:49. Elapsed time: 0 s. Ok ================================================================================ 17:17:49 Dealing with q = 0.000000 0.166667 0.166667 8 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:17:49. [ 17:17:49 | 0% ] transition 1 / 432. [ 17:17:49 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:17:50 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:17:50 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:17:50 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:17:50 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:17:50 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:17:50 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:17:51 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:17:51 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:17:51 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:17:51. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:17:51. [ 17:17:51 | 0% ] processor 1 / 17. [ 17:17:51 | 6% ] processor 2 / 17. [ 17:17:51 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:17:51 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:17:51 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:17:51 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:17:51 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:17:52 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:17:52 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:17:52 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:17:52 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:17:52 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:17:52. Elapsed time: 1 s. q-pt 8: Head of Epsilon = 3.978943792606830E+000 1.240062041454452E-018 q-pt 8: Epsilon(2,2) = 2.867178591616788E+000 2.332651765915380E-018 q-pt 8: Head of Epsilon Inverse = 3.089566152857415E-001 -1.510556586857529E-019 q-pt 8: Epsilon Inverse(2,2) = 4.234629598560896E-001 1.781152365510917E-020 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:17:52. [ 17:17:52 | 0% ] column 1 / 155. [ 17:17:52 | 1% ] column 3 / 155, remaining: 0 s. [ 17:17:52 | 10% ] column 16 / 155, remaining: 0 s. [ 17:17:52 | 19% ] column 31 / 155, remaining: 0 s. [ 17:17:52 | 30% ] column 47 / 155, remaining: 0 s. [ 17:17:52 | 39% ] column 62 / 155, remaining: 0 s. [ 17:17:52 | 50% ] column 78 / 155, remaining: 0 s. [ 17:17:52 | 59% ] column 93 / 155, remaining: 0 s. [ 17:17:52 | 70% ] column 109 / 155, remaining: 0 s. [ 17:17:52 | 79% ] column 124 / 155, remaining: 0 s. [ 17:17:52 | 90% ] column 140 / 155, remaining: 0 s. [ 17:17:52 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:17:52. Elapsed time: 0 s. Ok ================================================================================ 17:17:52 Dealing with q = 0.000000 0.166667 0.333333 9 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:17:52. [ 17:17:52 | 0% ] transition 1 / 432. [ 17:17:52 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:17:52 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:17:52 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:17:52 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:17:53 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:17:53 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:17:53 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:17:53 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:17:53 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:17:53 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:17:54. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:17:54. [ 17:17:54 | 0% ] processor 1 / 17. [ 17:17:54 | 6% ] processor 2 / 17. [ 17:17:54 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:17:54 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:17:54 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:17:54 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:17:54 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:17:54 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:17:54 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:17:54 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:17:54 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:17:54 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:17:54. Elapsed time: 1 s. q-pt 9: Head of Epsilon = 3.558533218424933E+000 -3.667749334355450E-018 q-pt 9: Epsilon(2,2) = 3.183121676511932E+000 -2.369839542945633E-018 q-pt 9: Head of Epsilon Inverse = 3.385748023915354E-001 -2.970002251967691E-018 q-pt 9: Epsilon Inverse(2,2) = 3.858300200423684E-001 -3.639541720241709E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:17:54. [ 17:17:54 | 0% ] column 1 / 157. [ 17:17:54 | 1% ] column 3 / 157, remaining: 0 s. [ 17:17:54 | 10% ] column 16 / 157, remaining: 0 s. [ 17:17:54 | 20% ] column 32 / 157, remaining: 0 s. [ 17:17:54 | 30% ] column 48 / 157, remaining: 0 s. [ 17:17:54 | 39% ] column 63 / 157, remaining: 0 s. [ 17:17:54 | 50% ] column 79 / 157, remaining: 0 s. [ 17:17:54 | 60% ] column 95 / 157, remaining: 0 s. [ 17:17:54 | 69% ] column 110 / 157, remaining: 0 s. [ 17:17:54 | 80% ] column 126 / 157, remaining: 0 s. [ 17:17:54 | 90% ] column 142 / 157, remaining: 0 s. [ 17:17:54 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:17:54. Elapsed time: 0 s. Ok ================================================================================ 17:17:54 Dealing with q = 0.000000 0.166667 0.500000 10 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 158 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:17:54. [ 17:17:54 | 0% ] transition 1 / 432. [ 17:17:54 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:17:55 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:17:55 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:17:55 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:17:55 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:17:55 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:17:56 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:17:56 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:17:56 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:17:56 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:17:56. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:17:56. [ 17:17:56 | 0% ] processor 1 / 17. [ 17:17:56 | 6% ] processor 2 / 17. [ 17:17:56 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:17:56 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:17:56 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:17:57 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:17:57 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:17:57 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:17:57 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:17:57 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:17:57 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:17:57 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:17:57. Elapsed time: 1 s. q-pt 10: Head of Epsilon = 3.545038348004292E+000 -9.735221366398318E-019 q-pt 10: Epsilon(2,2) = 3.149039317686126E+000 1.921942192785428E-018 q-pt 10: Head of Epsilon Inverse = 3.504655050239419E-001 -4.566554295344833E-019 q-pt 10: Epsilon Inverse(2,2) = 3.756773501716874E-001 2.235648518366101E-018 Writing dielectric matrix to file Started writing matrix with 158 column(s) at 17:17:57. [ 17:17:57 | 0% ] column 1 / 158. [ 17:17:57 | 1% ] column 3 / 158, remaining: 0 s. [ 17:17:57 | 9% ] column 16 / 158, remaining: 0 s. [ 17:17:57 | 20% ] column 32 / 158, remaining: 0 s. [ 17:17:57 | 30% ] column 48 / 158, remaining: 0 s. [ 17:17:57 | 40% ] column 64 / 158, remaining: 0 s. [ 17:17:57 | 50% ] column 80 / 158, remaining: 0 s. [ 17:17:57 | 59% ] column 95 / 158, remaining: 0 s. [ 17:17:57 | 70% ] column 111 / 158, remaining: 0 s. [ 17:17:57 | 80% ] column 127 / 158, remaining: 0 s. [ 17:17:57 | 90% ] column 143 / 158, remaining: 0 s. Finished writing matrix at 17:17:57. Elapsed time: 0 s. Ok ================================================================================ 17:17:57 Dealing with q = 0.000000 0.166667 0.666667 11 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:17:57. [ 17:17:57 | 0% ] transition 1 / 432. [ 17:17:57 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:17:57 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:17:57 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:17:58 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:17:58 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:17:58 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:17:58 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:17:58 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:17:58 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:17:59 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:17:59. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:17:59. [ 17:17:59 | 0% ] processor 1 / 17. [ 17:17:59 | 6% ] processor 2 / 17. [ 17:17:59 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:17:59 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:17:59 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:17:59 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:17:59 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:17:59 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:17:59 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:17:59 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:17:59 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:17:59 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:17:59. Elapsed time: 1 s. q-pt 11: Head of Epsilon = 3.920620441345011E+000 -7.288837664722280E-018 q-pt 11: Epsilon(2,2) = 2.812790503499939E+000 -6.626175006458308E-018 q-pt 11: Head of Epsilon Inverse = 3.199418404311052E-001 -2.325196977189055E-019 q-pt 11: Epsilon Inverse(2,2) = 4.148544706947992E-001 -1.517771243170227E-019 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:18:00. [ 17:18:00 | 0% ] column 1 / 157. [ 17:18:00 | 1% ] column 3 / 157, remaining: 0 s. [ 17:18:00 | 10% ] column 16 / 157, remaining: 0 s. [ 17:18:00 | 20% ] column 32 / 157, remaining: 0 s. [ 17:18:00 | 30% ] column 48 / 157, remaining: 0 s. [ 17:18:00 | 39% ] column 63 / 157, remaining: 0 s. [ 17:18:00 | 50% ] column 79 / 157, remaining: 0 s. [ 17:18:00 | 60% ] column 95 / 157, remaining: 0 s. [ 17:18:00 | 69% ] column 110 / 157, remaining: 0 s. [ 17:18:00 | 80% ] column 126 / 157, remaining: 0 s. [ 17:18:00 | 90% ] column 142 / 157, remaining: 0 s. [ 17:18:00 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:18:00. Elapsed time: 0 s. Ok ================================================================================ 17:18:00 Dealing with q = 0.000000 0.166667 0.833333 12 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:00. [ 17:18:00 | 0% ] transition 1 / 432. [ 17:18:00 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:00 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:00 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:00 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:00 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:00 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:01 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:01 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:01 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:01 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:01. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:01. [ 17:18:01 | 0% ] processor 1 / 17. [ 17:18:01 | 6% ] processor 2 / 17. [ 17:18:01 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:18:01 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:18:02 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:02 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:02 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:02 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:02 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:02 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:02 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:02 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:02. Elapsed time: 1 s. q-pt 12: Head of Epsilon = 4.207036194062626E+000 5.256571788291035E-018 q-pt 12: Epsilon(2,2) = 2.547381048623039E+000 -2.349788260442181E-018 q-pt 12: Head of Epsilon Inverse = 2.991615254899624E-001 1.036342837770874E-018 q-pt 12: Epsilon Inverse(2,2) = 4.537189068377944E-001 -7.214237587377718E-019 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:18:02. [ 17:18:02 | 0% ] column 1 / 155. [ 17:18:02 | 1% ] column 3 / 155, remaining: 0 s. [ 17:18:02 | 10% ] column 16 / 155, remaining: 0 s. [ 17:18:02 | 19% ] column 31 / 155, remaining: 0 s. [ 17:18:02 | 30% ] column 47 / 155, remaining: 0 s. [ 17:18:02 | 39% ] column 62 / 155, remaining: 0 s. [ 17:18:02 | 50% ] column 78 / 155, remaining: 0 s. [ 17:18:02 | 59% ] column 93 / 155, remaining: 0 s. [ 17:18:02 | 70% ] column 109 / 155, remaining: 0 s. [ 17:18:02 | 79% ] column 124 / 155, remaining: 0 s. [ 17:18:02 | 90% ] column 140 / 155, remaining: 0 s. [ 17:18:02 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:18:02. Elapsed time: 0 s. Ok ================================================================================ 17:18:02 Dealing with q = 0.000000 0.333333 0.000000 13 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:02. [ 17:18:02 | 0% ] transition 1 / 432. [ 17:18:02 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:02 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:02 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:03 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:03 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:03 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:03 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:03 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:03 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:04 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:04. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:04. [ 17:18:04 | 0% ] processor 1 / 17. [ 17:18:04 | 6% ] processor 2 / 17. [ 17:18:04 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:18:04 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:04 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:18:04 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:18:04 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:04 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:04 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:04 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:05 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:05 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:05. Elapsed time: 1 s. q-pt 13: Head of Epsilon = 2.868312079615816E+000 9.208392430239617E-019 q-pt 13: Epsilon(2,2) = 2.340962660273660E+000 -6.268988005556543E-019 q-pt 13: Head of Epsilon Inverse = 4.560532946382341E-001 -1.723880846520818E-018 q-pt 13: Epsilon Inverse(2,2) = 5.307362723858871E-001 -6.026681175522173E-019 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:18:05. [ 17:18:05 | 0% ] column 1 / 152. [ 17:18:05 | 1% ] column 3 / 152, remaining: 0 s. [ 17:18:05 | 10% ] column 16 / 152, remaining: 0 s. [ 17:18:05 | 20% ] column 31 / 152, remaining: 0 s. [ 17:18:05 | 30% ] column 46 / 152, remaining: 0 s. [ 17:18:05 | 39% ] column 61 / 152, remaining: 0 s. [ 17:18:05 | 49% ] column 76 / 152, remaining: 0 s. [ 17:18:05 | 60% ] column 92 / 152, remaining: 0 s. [ 17:18:05 | 70% ] column 107 / 152, remaining: 0 s. [ 17:18:05 | 80% ] column 122 / 152, remaining: 0 s. [ 17:18:05 | 89% ] column 137 / 152, remaining: 0 s. [ 17:18:05 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:18:05. Elapsed time: 0 s. Ok ================================================================================ 17:18:05 Dealing with q = 0.000000 0.333333 0.166667 14 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:05. [ 17:18:05 | 0% ] transition 1 / 432. [ 17:18:05 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:05 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:05 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:05 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:05 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:06 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:06 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:06 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:06 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:06 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:06. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:06. [ 17:18:06 | 0% ] processor 1 / 17. [ 17:18:07 | 6% ] processor 2 / 17. [ 17:18:07 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:07 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:18:07 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:07 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:07 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:07 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:07 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:07 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:07 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:07 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:07. Elapsed time: 1 s. q-pt 14: Head of Epsilon = 2.800020811886736E+000 -3.220958488479845E-018 q-pt 14: Epsilon(2,2) = 2.495800585424180E+000 -3.291304483785749E-018 q-pt 14: Head of Epsilon Inverse = 4.633433526071514E-001 6.306282925611289E-019 q-pt 14: Epsilon Inverse(2,2) = 5.046280397074212E-001 8.684672053726730E-019 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:18:07. [ 17:18:07 | 0% ] column 1 / 157. [ 17:18:07 | 1% ] column 3 / 157, remaining: 4 s. [ 17:18:07 | 10% ] column 16 / 157, remaining: 2 s. [ 17:18:07 | 20% ] column 32 / 157, remaining: 1 s. [ 17:18:07 | 30% ] column 48 / 157, remaining: 0 s. [ 17:18:07 | 39% ] column 63 / 157, remaining: 0 s. [ 17:18:07 | 50% ] column 79 / 157, remaining: 0 s. [ 17:18:07 | 60% ] column 95 / 157, remaining: 0 s. [ 17:18:07 | 69% ] column 110 / 157, remaining: 0 s. [ 17:18:07 | 80% ] column 126 / 157, remaining: 0 s. [ 17:18:07 | 90% ] column 142 / 157, remaining: 0 s. [ 17:18:07 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:18:07. Elapsed time: 0 s. Ok ================================================================================ 17:18:07 Dealing with q = 0.000000 0.333333 0.333333 15 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:07. [ 17:18:07 | 0% ] transition 1 / 432. [ 17:18:07 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:08 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:08 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:08 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:08 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:08 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:08 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:09 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:09 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:09 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:09. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:09. [ 17:18:09 | 0% ] processor 1 / 17. [ 17:18:09 | 6% ] processor 2 / 17. [ 17:18:09 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:09 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:09 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:09 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:09 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:10 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:10 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:10 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:10 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:10 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:10. Elapsed time: 1 s. q-pt 15: Head of Epsilon = 2.691853660915726E+000 -1.413344208330456E-019 q-pt 15: Epsilon(2,2) = 2.640937846061621E+000 5.003420592664891E-018 q-pt 15: Head of Epsilon Inverse = 4.753756696690913E-001 2.549549628589417E-018 q-pt 15: Epsilon Inverse(2,2) = 4.832298905806898E-001 -2.734122164565937E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:18:10. [ 17:18:10 | 0% ] column 1 / 152. [ 17:18:10 | 1% ] column 3 / 152, remaining: 0 s. [ 17:18:10 | 10% ] column 16 / 152, remaining: 0 s. [ 17:18:10 | 20% ] column 31 / 152, remaining: 0 s. [ 17:18:10 | 30% ] column 46 / 152, remaining: 0 s. [ 17:18:10 | 39% ] column 61 / 152, remaining: 0 s. [ 17:18:10 | 49% ] column 76 / 152, remaining: 0 s. [ 17:18:10 | 60% ] column 92 / 152, remaining: 0 s. [ 17:18:10 | 70% ] column 107 / 152, remaining: 0 s. [ 17:18:10 | 80% ] column 122 / 152, remaining: 0 s. [ 17:18:10 | 89% ] column 137 / 152, remaining: 0 s. [ 17:18:10 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:18:10. Elapsed time: 0 s. Ok ================================================================================ 17:18:10 Dealing with q = 0.000000 0.333333 0.500000 16 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:10. [ 17:18:10 | 0% ] transition 1 / 432. [ 17:18:10 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:18:10 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:10 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:10 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:11 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:11 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:11 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:11 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:11 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:12 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:12. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:12. [ 17:18:12 | 0% ] processor 1 / 17. [ 17:18:12 | 6% ] processor 2 / 17. [ 17:18:12 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:12 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:12 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:18:12 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:12 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:12 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:12 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:12 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:12 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:12 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:12. Elapsed time: 1 s. q-pt 16: Head of Epsilon = 2.763388911216204E+000 4.978778784149738E-019 q-pt 16: Epsilon(2,2) = 2.558337549207728E+000 -2.106469124232785E-018 q-pt 16: Head of Epsilon Inverse = 4.675102457793094E-001 1.325838432569729E-019 q-pt 16: Epsilon Inverse(2,2) = 4.919386282717836E-001 3.618896573286528E-019 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:18:12. [ 17:18:12 | 0% ] column 1 / 152. [ 17:18:12 | 1% ] column 3 / 152, remaining: 0 s. [ 17:18:12 | 10% ] column 16 / 152, remaining: 0 s. [ 17:18:12 | 20% ] column 31 / 152, remaining: 0 s. [ 17:18:12 | 30% ] column 46 / 152, remaining: 0 s. [ 17:18:12 | 39% ] column 61 / 152, remaining: 0 s. [ 17:18:12 | 49% ] column 76 / 152, remaining: 0 s. [ 17:18:12 | 60% ] column 92 / 152, remaining: 0 s. [ 17:18:12 | 70% ] column 107 / 152, remaining: 0 s. [ 17:18:12 | 80% ] column 122 / 152, remaining: 0 s. [ 17:18:12 | 89% ] column 137 / 152, remaining: 0 s. [ 17:18:12 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:18:12. Elapsed time: 0 s. Ok ================================================================================ 17:18:12 Dealing with q = 0.000000 0.333333 0.666667 17 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:12. [ 17:18:12 | 0% ] transition 1 / 432. [ 17:18:13 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:18:13 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:13 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:13 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:13 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:13 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:14 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:14 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:14 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:14 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:14. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:14. [ 17:18:14 | 0% ] processor 1 / 17. [ 17:18:14 | 6% ] processor 2 / 17. [ 17:18:14 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:18:14 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:18:14 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:15 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:15 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:15 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:15 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:15 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:15 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:15 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:15. Elapsed time: 1 s. q-pt 17: Head of Epsilon = 2.848958973613308E+000 -8.771713595414017E-019 q-pt 17: Epsilon(2,2) = 2.413341179825276E+000 1.100422014940093E-018 q-pt 17: Head of Epsilon Inverse = 4.577670622689435E-001 -3.843361070492981E-018 q-pt 17: Epsilon Inverse(2,2) = 5.124379531635535E-001 -3.565067192424295E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:18:15. [ 17:18:15 | 0% ] column 1 / 152. [ 17:18:15 | 1% ] column 3 / 152, remaining: 4 s. [ 17:18:15 | 10% ] column 16 / 152, remaining: 1 s. [ 17:18:15 | 20% ] column 31 / 152, remaining: 1 s. [ 17:18:15 | 30% ] column 46 / 152, remaining: 0 s. [ 17:18:15 | 39% ] column 61 / 152, remaining: 0 s. [ 17:18:15 | 49% ] column 76 / 152, remaining: 0 s. [ 17:18:15 | 60% ] column 92 / 152, remaining: 0 s. [ 17:18:15 | 70% ] column 107 / 152, remaining: 0 s. [ 17:18:15 | 80% ] column 122 / 152, remaining: 0 s. [ 17:18:15 | 89% ] column 137 / 152, remaining: 0 s. [ 17:18:15 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:18:15. Elapsed time: 0 s. Ok ================================================================================ 17:18:15 Dealing with q = 0.000000 0.333333 0.833333 18 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:15. [ 17:18:15 | 0% ] transition 1 / 432. [ 17:18:15 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:15 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:16 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:16 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:16 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:16 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:16 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:17 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:17 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:17 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:17. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:17. [ 17:18:17 | 0% ] processor 1 / 17. [ 17:18:17 | 6% ] processor 2 / 17. [ 17:18:17 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:17 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:17 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:17 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:17 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:17 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:17 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:18 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:18 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:18 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:18. Elapsed time: 1 s. q-pt 18: Head of Epsilon = 2.885750655029730E+000 -1.392396786580897E-018 q-pt 18: Epsilon(2,2) = 2.267643500662803E+000 1.761980157201042E-018 q-pt 18: Head of Epsilon Inverse = 4.541245606854719E-001 -5.382526040738208E-018 q-pt 18: Epsilon Inverse(2,2) = 5.362383651506223E-001 2.039915405273403E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:18:18. [ 17:18:18 | 0% ] column 1 / 157. [ 17:18:18 | 1% ] column 3 / 157, remaining: 0 s. [ 17:18:18 | 10% ] column 16 / 157, remaining: 0 s. [ 17:18:18 | 20% ] column 32 / 157, remaining: 0 s. [ 17:18:18 | 30% ] column 48 / 157, remaining: 0 s. [ 17:18:18 | 39% ] column 63 / 157, remaining: 0 s. [ 17:18:18 | 50% ] column 79 / 157, remaining: 0 s. [ 17:18:18 | 60% ] column 95 / 157, remaining: 0 s. [ 17:18:18 | 69% ] column 110 / 157, remaining: 0 s. [ 17:18:18 | 80% ] column 126 / 157, remaining: 0 s. [ 17:18:18 | 90% ] column 142 / 157, remaining: 0 s. [ 17:18:18 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:18:18. Elapsed time: 0 s. Ok ================================================================================ 17:18:18 Dealing with q = 0.000000 0.500000 0.000000 19 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 150 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:18. [ 17:18:18 | 0% ] transition 1 / 432. [ 17:18:18 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:18 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:18 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:18 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:19 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:19 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:19 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:19 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:19 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:19 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:20. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:20. [ 17:18:20 | 0% ] processor 1 / 17. [ 17:18:20 | 6% ] processor 2 / 17. [ 17:18:20 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:20 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:20 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:20 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:20 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:20 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:20 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:20 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:20 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:20 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:20. Elapsed time: 1 s. q-pt 19: Head of Epsilon = 2.091205884113423E+000 1.171822631004538E-018 q-pt 19: Epsilon(2,2) = 2.091205884116626E+000 7.053869408295715E-019 q-pt 19: Head of Epsilon Inverse = 6.010194325746616E-001 -2.423646361748865E-018 q-pt 19: Epsilon Inverse(2,2) = 6.010194325735113E-001 -1.660443837183475E-018 Writing dielectric matrix to file Started writing matrix with 150 column(s) at 17:18:20. [ 17:18:20 | 0% ] column 1 / 150. [ 17:18:20 | 1% ] column 3 / 150, remaining: 0 s. [ 17:18:20 | 9% ] column 15 / 150, remaining: 0 s. [ 17:18:20 | 19% ] column 30 / 150, remaining: 0 s. [ 17:18:20 | 29% ] column 45 / 150, remaining: 0 s. [ 17:18:20 | 39% ] column 60 / 150, remaining: 0 s. [ 17:18:20 | 49% ] column 75 / 150, remaining: 0 s. [ 17:18:20 | 59% ] column 90 / 150, remaining: 0 s. [ 17:18:20 | 69% ] column 105 / 150, remaining: 0 s. [ 17:18:20 | 79% ] column 120 / 150, remaining: 0 s. [ 17:18:20 | 89% ] column 135 / 150, remaining: 0 s. [ 17:18:20 | 99% ] column 150 / 150, remaining: 0 s. Finished writing matrix at 17:18:20. Elapsed time: 0 s. Ok ================================================================================ 17:18:20 Dealing with q = 0.000000 0.500000 0.166667 20 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 146 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:20. [ 17:18:20 | 0% ] transition 1 / 432. [ 17:18:20 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:21 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:21 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:21 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:21 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:21 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:21 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:22 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:22 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:22 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:22. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:22. [ 17:18:22 | 0% ] processor 1 / 17. [ 17:18:22 | 6% ] processor 2 / 17. [ 17:18:22 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:18:22 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:18:22 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:22 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:22 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:23 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:23 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:23 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:23 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:23 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:23. Elapsed time: 1 s. q-pt 20: Head of Epsilon = 2.101688318964293E+000 6.232326663140810E-019 q-pt 20: Epsilon(2,2) = 2.062757286109978E+000 -8.284589192564275E-020 q-pt 20: Head of Epsilon Inverse = 5.987980812883728E-001 -3.301482641572160E-019 q-pt 20: Epsilon Inverse(2,2) = 6.061793247673305E-001 4.246928908921236E-018 Writing dielectric matrix to file Started writing matrix with 146 column(s) at 17:18:23. [ 17:18:23 | 0% ] column 1 / 146. [ 17:18:23 | 1% ] column 3 / 146, remaining: 0 s. [ 17:18:23 | 10% ] column 15 / 146, remaining: 0 s. [ 17:18:23 | 20% ] column 30 / 146, remaining: 0 s. [ 17:18:23 | 29% ] column 44 / 146, remaining: 0 s. [ 17:18:23 | 40% ] column 59 / 146, remaining: 0 s. [ 17:18:23 | 49% ] column 73 / 146, remaining: 0 s. [ 17:18:23 | 60% ] column 88 / 146, remaining: 0 s. [ 17:18:23 | 70% ] column 103 / 146, remaining: 0 s. [ 17:18:23 | 79% ] column 117 / 146, remaining: 0 s. [ 17:18:23 | 90% ] column 132 / 146, remaining: 0 s. [ 17:18:23 | 99% ] column 146 / 146, remaining: 0 s. Finished writing matrix at 17:18:23. Elapsed time: 0 s. Ok ================================================================================ 17:18:23 Dealing with q = 0.000000 0.500000 0.333333 21 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 146 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:23. [ 17:18:23 | 0% ] transition 1 / 432. [ 17:18:23 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:23 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:23 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:23 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:24 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:24 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:24 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:24 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:24 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:24 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:25. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:25. [ 17:18:25 | 0% ] processor 1 / 17. [ 17:18:25 | 6% ] processor 2 / 17. [ 17:18:25 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:25 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:25 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:18:25 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:25 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:25 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:25 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:25 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:25 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:25 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:25. Elapsed time: 1 s. q-pt 21: Head of Epsilon = 2.092617453120765E+000 -5.490493454217916E-019 q-pt 21: Epsilon(2,2) = 2.018935405149185E+000 3.300865129469835E-019 q-pt 21: Head of Epsilon Inverse = 6.000694545928412E-001 -4.061750410532459E-019 q-pt 21: Epsilon Inverse(2,2) = 6.142469658927669E-001 1.924329714863113E-018 Writing dielectric matrix to file Started writing matrix with 146 column(s) at 17:18:25. [ 17:18:25 | 0% ] column 1 / 146. [ 17:18:25 | 1% ] column 3 / 146, remaining: 0 s. [ 17:18:25 | 10% ] column 15 / 146, remaining: 0 s. [ 17:18:25 | 20% ] column 30 / 146, remaining: 0 s. [ 17:18:25 | 29% ] column 44 / 146, remaining: 0 s. [ 17:18:25 | 40% ] column 59 / 146, remaining: 0 s. [ 17:18:25 | 49% ] column 73 / 146, remaining: 0 s. [ 17:18:25 | 60% ] column 88 / 146, remaining: 0 s. [ 17:18:25 | 70% ] column 103 / 146, remaining: 0 s. [ 17:18:25 | 79% ] column 117 / 146, remaining: 0 s. [ 17:18:25 | 90% ] column 132 / 146, remaining: 0 s. [ 17:18:25 | 99% ] column 146 / 146, remaining: 0 s. Finished writing matrix at 17:18:25. Elapsed time: 0 s. Ok ================================================================================ 17:18:25 Dealing with q = 0.000000 0.500000 0.500000 22 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 156 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:25. [ 17:18:25 | 0% ] transition 1 / 432. [ 17:18:25 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:18:26 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:26 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:26 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:26 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:26 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:27 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:27 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:27 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:27 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:27. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:27. [ 17:18:27 | 0% ] processor 1 / 17. [ 17:18:27 | 6% ] processor 2 / 17. [ 17:18:27 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:27 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:28 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:18:28 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:18:28 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:28 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:28 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:28 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:28 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:28 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:28. Elapsed time: 1 s. q-pt 22: Head of Epsilon = 1.962914675392851E+000 -1.378407421870155E-018 q-pt 22: Epsilon(2,2) = 2.063872609408390E+000 -1.951248637965121E-019 q-pt 22: Head of Epsilon Inverse = 6.252274230259796E-001 3.136907733268349E-018 q-pt 22: Epsilon Inverse(2,2) = 6.052757532972243E-001 2.471908441506393E-018 Writing dielectric matrix to file Started writing matrix with 156 column(s) at 17:18:28. [ 17:18:28 | 0% ] column 1 / 156. [ 17:18:28 | 1% ] column 3 / 156, remaining: 2 s. [ 17:18:28 | 10% ] column 16 / 156, remaining: 0 s. [ 17:18:28 | 20% ] column 32 / 156, remaining: 0 s. [ 17:18:28 | 29% ] column 47 / 156, remaining: 0 s. [ 17:18:28 | 40% ] column 63 / 156, remaining: 0 s. [ 17:18:28 | 49% ] column 78 / 156, remaining: 0 s. [ 17:18:28 | 60% ] column 94 / 156, remaining: 0 s. [ 17:18:28 | 70% ] column 110 / 156, remaining: 0 s. [ 17:18:28 | 79% ] column 125 / 156, remaining: 0 s. [ 17:18:28 | 90% ] column 141 / 156, remaining: 0 s. [ 17:18:28 | 99% ] column 156 / 156, remaining: 0 s. Finished writing matrix at 17:18:28. Elapsed time: 0 s. Ok ================================================================================ 17:18:28 Dealing with q = 0.000000 0.500000 0.666667 23 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 146 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:28. [ 17:18:28 | 0% ] transition 1 / 432. [ 17:18:28 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:28 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:28 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:29 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:29 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:29 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:29 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:29 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:30 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:30 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:30. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:30. [ 17:18:30 | 0% ] processor 1 / 17. [ 17:18:30 | 6% ] processor 2 / 17. [ 17:18:30 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:30 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:30 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:18:30 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:18:30 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:30 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:31 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:31 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:31 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:31 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:31. Elapsed time: 1 s. q-pt 23: Head of Epsilon = 2.018935405144564E+000 -2.889014708368248E-019 q-pt 23: Epsilon(2,2) = 2.092617453122850E+000 -2.613315300834967E-018 q-pt 23: Head of Epsilon Inverse = 6.142469658941200E-001 -3.450839899918063E-018 q-pt 23: Epsilon Inverse(2,2) = 6.000694545918815E-001 1.859056769870444E-018 Writing dielectric matrix to file Started writing matrix with 146 column(s) at 17:18:31. [ 17:18:31 | 0% ] column 1 / 146. [ 17:18:31 | 1% ] column 3 / 146, remaining: 0 s. [ 17:18:31 | 10% ] column 15 / 146, remaining: 0 s. [ 17:18:31 | 20% ] column 30 / 146, remaining: 0 s. [ 17:18:31 | 29% ] column 44 / 146, remaining: 0 s. [ 17:18:31 | 40% ] column 59 / 146, remaining: 0 s. [ 17:18:31 | 49% ] column 73 / 146, remaining: 0 s. [ 17:18:31 | 60% ] column 88 / 146, remaining: 0 s. [ 17:18:31 | 70% ] column 103 / 146, remaining: 0 s. [ 17:18:31 | 79% ] column 117 / 146, remaining: 0 s. [ 17:18:31 | 90% ] column 132 / 146, remaining: 0 s. [ 17:18:31 | 99% ] column 146 / 146, remaining: 0 s. Finished writing matrix at 17:18:31. Elapsed time: 0 s. Ok ================================================================================ 17:18:31 Dealing with q = 0.000000 0.500000 0.833333 24 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 146 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:31. [ 17:18:31 | 0% ] transition 1 / 432. [ 17:18:31 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:18:31 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:31 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:18:31 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:32 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:32 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:32 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:32 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:32 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:32 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:33. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:33. [ 17:18:33 | 0% ] processor 1 / 17. [ 17:18:33 | 6% ] processor 2 / 17. [ 17:18:33 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:33 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:18:33 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:33 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:33 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:33 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:33 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:33 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:33 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:33 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:33. Elapsed time: 1 s. q-pt 24: Head of Epsilon = 2.062757286106225E+000 -1.002057596925925E-018 q-pt 24: Epsilon(2,2) = 2.101688318967073E+000 1.543538628940991E-018 q-pt 24: Head of Epsilon Inverse = 6.061793247685079E-001 2.888923260826671E-018 q-pt 24: Epsilon Inverse(2,2) = 5.987980812872769E-001 -3.392466913740584E-018 Writing dielectric matrix to file Started writing matrix with 146 column(s) at 17:18:33. [ 17:18:33 | 0% ] column 1 / 146. [ 17:18:33 | 1% ] column 3 / 146, remaining: 0 s. [ 17:18:33 | 10% ] column 15 / 146, remaining: 0 s. [ 17:18:33 | 20% ] column 30 / 146, remaining: 0 s. [ 17:18:33 | 29% ] column 44 / 146, remaining: 0 s. [ 17:18:33 | 40% ] column 59 / 146, remaining: 0 s. [ 17:18:33 | 49% ] column 73 / 146, remaining: 0 s. [ 17:18:33 | 60% ] column 88 / 146, remaining: 0 s. [ 17:18:33 | 70% ] column 103 / 146, remaining: 0 s. [ 17:18:33 | 79% ] column 117 / 146, remaining: 0 s. [ 17:18:33 | 90% ] column 132 / 146, remaining: 0 s. [ 17:18:33 | 99% ] column 146 / 146, remaining: 0 s. Finished writing matrix at 17:18:33. Elapsed time: 0 s. Ok ================================================================================ 17:18:33 Dealing with q = 0.000000 0.666667 0.000000 25 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:33. [ 17:18:33 | 0% ] transition 1 / 432. [ 17:18:33 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:18:34 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:34 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:34 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:34 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:34 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:34 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:35 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:35 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:35 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:35. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:35. [ 17:18:35 | 0% ] processor 1 / 17. [ 17:18:35 | 6% ] processor 2 / 17. [ 17:18:35 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:18:35 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:35 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:35 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:36 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:36 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:36 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:36 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:36 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:36 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:36. Elapsed time: 1 s. q-pt 25: Head of Epsilon = 2.868312079613456E+000 -5.138911959154649E-018 q-pt 25: Epsilon(2,2) = 2.128360133232563E+000 2.001634306626792E-018 q-pt 25: Head of Epsilon Inverse = 4.560532946391578E-001 6.278636698006245E-019 q-pt 25: Epsilon Inverse(2,2) = 5.624183238810812E-001 -9.704911688512299E-019 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:18:36. [ 17:18:36 | 0% ] column 1 / 152. [ 17:18:36 | 1% ] column 3 / 152, remaining: 0 s. [ 17:18:36 | 10% ] column 16 / 152, remaining: 0 s. [ 17:18:36 | 20% ] column 31 / 152, remaining: 0 s. [ 17:18:36 | 30% ] column 46 / 152, remaining: 0 s. [ 17:18:36 | 39% ] column 61 / 152, remaining: 0 s. [ 17:18:36 | 49% ] column 76 / 152, remaining: 0 s. [ 17:18:36 | 60% ] column 92 / 152, remaining: 0 s. [ 17:18:36 | 70% ] column 107 / 152, remaining: 0 s. [ 17:18:36 | 80% ] column 122 / 152, remaining: 0 s. [ 17:18:36 | 89% ] column 137 / 152, remaining: 0 s. [ 17:18:36 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:18:36. Elapsed time: 0 s. Ok ================================================================================ 17:18:36 Dealing with q = 0.000000 0.666667 0.166667 26 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:36. [ 17:18:36 | 0% ] transition 1 / 432. [ 17:18:36 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:18:36 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:36 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:36 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:37 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:37 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:37 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:37 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:37 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:38 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:38. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:38. [ 17:18:38 | 0% ] processor 1 / 17. [ 17:18:38 | 6% ] processor 2 / 17. [ 17:18:38 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:18:38 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:38 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:38 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:38 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:38 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:38 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:38 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:38 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:38 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:38. Elapsed time: 1 s. q-pt 26: Head of Epsilon = 2.885750655027835E+000 -5.069867220830409E-018 q-pt 26: Epsilon(2,2) = 2.267643500658280E+000 1.323891902355433E-018 q-pt 26: Head of Epsilon Inverse = 4.541245606863751E-001 1.442995118285965E-018 q-pt 26: Epsilon Inverse(2,2) = 5.362383651521236E-001 2.697277508625810E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:18:38. [ 17:18:38 | 0% ] column 1 / 157. [ 17:18:38 | 1% ] column 3 / 157, remaining: 0 s. [ 17:18:38 | 10% ] column 16 / 157, remaining: 0 s. [ 17:18:38 | 20% ] column 32 / 157, remaining: 0 s. [ 17:18:38 | 30% ] column 48 / 157, remaining: 0 s. [ 17:18:38 | 39% ] column 63 / 157, remaining: 0 s. [ 17:18:38 | 50% ] column 79 / 157, remaining: 0 s. [ 17:18:38 | 60% ] column 95 / 157, remaining: 0 s. [ 17:18:38 | 69% ] column 110 / 157, remaining: 0 s. [ 17:18:38 | 80% ] column 126 / 157, remaining: 0 s. [ 17:18:38 | 90% ] column 142 / 157, remaining: 0 s. [ 17:18:38 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:18:38. Elapsed time: 0 s. Ok ================================================================================ 17:18:38 Dealing with q = 0.000000 0.666667 0.333333 27 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:38. [ 17:18:38 | 0% ] transition 1 / 432. [ 17:18:38 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:39 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:39 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:18:39 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:39 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:39 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:40 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:40 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:40 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:40 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:40. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:40. [ 17:18:40 | 0% ] processor 1 / 17. [ 17:18:40 | 6% ] processor 2 / 17. [ 17:18:40 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:40 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:18:40 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:41 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:41 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:41 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:41 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:41 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:41 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:41 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:41. Elapsed time: 1 s. q-pt 27: Head of Epsilon = 2.848958973611151E+000 1.550114666505990E-018 q-pt 27: Epsilon(2,2) = 2.413341179820724E+000 3.977000014021012E-018 q-pt 27: Head of Epsilon Inverse = 4.577670622698566E-001 4.829332757547727E-019 q-pt 27: Epsilon Inverse(2,2) = 5.124379531649050E-001 -4.010787733946319E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:18:41. [ 17:18:41 | 0% ] column 1 / 152. [ 17:18:41 | 1% ] column 3 / 152, remaining: 0 s. [ 17:18:41 | 10% ] column 16 / 152, remaining: 0 s. [ 17:18:41 | 20% ] column 31 / 152, remaining: 0 s. [ 17:18:41 | 30% ] column 46 / 152, remaining: 0 s. [ 17:18:41 | 39% ] column 61 / 152, remaining: 0 s. [ 17:18:41 | 49% ] column 76 / 152, remaining: 0 s. [ 17:18:41 | 60% ] column 92 / 152, remaining: 0 s. [ 17:18:41 | 70% ] column 107 / 152, remaining: 0 s. [ 17:18:41 | 80% ] column 122 / 152, remaining: 0 s. [ 17:18:41 | 89% ] column 137 / 152, remaining: 0 s. [ 17:18:41 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:18:41. Elapsed time: 0 s. Ok ================================================================================ 17:18:41 Dealing with q = 0.000000 0.666667 0.500000 28 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:41. [ 17:18:41 | 0% ] transition 1 / 432. [ 17:18:41 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:18:41 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:41 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:42 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:42 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:42 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:42 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:42 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:42 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:43 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:43. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:43. [ 17:18:43 | 0% ] processor 1 / 17. [ 17:18:43 | 6% ] processor 2 / 17. [ 17:18:43 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:18:43 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:18:43 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:43 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:43 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:43 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:43 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:43 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:43 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:43 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:44. Elapsed time: 1 s. q-pt 28: Head of Epsilon = 2.558337549202777E+000 2.021949462558628E-019 q-pt 28: Epsilon(2,2) = 2.763388911213494E+000 -3.715332137451478E-018 q-pt 28: Head of Epsilon Inverse = 4.919386282731142E-001 2.469380430137360E-018 q-pt 28: Epsilon Inverse(2,2) = 4.675102457802560E-001 3.920328851079508E-019 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:18:44. [ 17:18:44 | 0% ] column 1 / 152. [ 17:18:44 | 1% ] column 3 / 152, remaining: 0 s. [ 17:18:44 | 10% ] column 16 / 152, remaining: 0 s. [ 17:18:44 | 20% ] column 31 / 152, remaining: 0 s. [ 17:18:44 | 30% ] column 46 / 152, remaining: 0 s. [ 17:18:44 | 39% ] column 61 / 152, remaining: 0 s. [ 17:18:44 | 49% ] column 76 / 152, remaining: 0 s. [ 17:18:44 | 60% ] column 92 / 152, remaining: 0 s. [ 17:18:44 | 70% ] column 107 / 152, remaining: 0 s. [ 17:18:44 | 80% ] column 122 / 152, remaining: 0 s. [ 17:18:44 | 89% ] column 137 / 152, remaining: 0 s. [ 17:18:44 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:18:44. Elapsed time: 0 s. Ok ================================================================================ 17:18:44 Dealing with q = 0.000000 0.666667 0.666667 29 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:44. [ 17:18:44 | 0% ] transition 1 / 432. [ 17:18:44 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:44 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:44 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:44 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:44 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:44 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:45 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:45 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:45 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:45 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:45. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:45. [ 17:18:45 | 0% ] processor 1 / 17. [ 17:18:45 | 6% ] processor 2 / 17. [ 17:18:45 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:46 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:46 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:46 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:46 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:46 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:46 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:46 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:46 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:46 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:46. Elapsed time: 1 s. q-pt 29: Head of Epsilon = 2.691853660911034E+000 2.442647656455604E-018 q-pt 29: Epsilon(2,2) = 2.640937846058599E+000 -2.054785365794718E-019 q-pt 29: Head of Epsilon Inverse = 4.753756696702929E-001 -1.433884723197787E-018 q-pt 29: Epsilon Inverse(2,2) = 4.832298905815777E-001 -1.721387597330650E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:18:46. [ 17:18:46 | 0% ] column 1 / 152. [ 17:18:46 | 1% ] column 3 / 152, remaining: 0 s. [ 17:18:46 | 10% ] column 16 / 152, remaining: 0 s. [ 17:18:46 | 20% ] column 31 / 152, remaining: 0 s. [ 17:18:46 | 30% ] column 46 / 152, remaining: 0 s. [ 17:18:46 | 39% ] column 61 / 152, remaining: 0 s. [ 17:18:46 | 49% ] column 76 / 152, remaining: 0 s. [ 17:18:46 | 60% ] column 92 / 152, remaining: 0 s. [ 17:18:46 | 70% ] column 107 / 152, remaining: 0 s. [ 17:18:46 | 80% ] column 122 / 152, remaining: 0 s. [ 17:18:46 | 89% ] column 137 / 152, remaining: 0 s. [ 17:18:46 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:18:46. Elapsed time: 0 s. Ok ================================================================================ 17:18:46 Dealing with q = 0.000000 0.666667 0.833333 30 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:46. [ 17:18:46 | 0% ] transition 1 / 432. [ 17:18:46 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:46 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:46 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:47 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:47 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:47 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:47 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:47 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:48 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:48 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:48. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:48. [ 17:18:48 | 0% ] processor 1 / 17. [ 17:18:48 | 6% ] processor 2 / 17. [ 17:18:48 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:18:48 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:48 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:18:48 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:18:48 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:48 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:48 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:48 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:49 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:49 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:49. Elapsed time: 1 s. q-pt 30: Head of Epsilon = 2.800020811883288E+000 -1.083341891613099E-019 q-pt 30: Epsilon(2,2) = 2.495800585421301E+000 -3.292481133963579E-019 q-pt 30: Head of Epsilon Inverse = 4.633433526081941E-001 -1.391369581979074E-018 q-pt 30: Epsilon Inverse(2,2) = 5.046280397082443E-001 4.992122922374493E-019 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:18:49. [ 17:18:49 | 0% ] column 1 / 157. [ 17:18:49 | 1% ] column 3 / 157, remaining: 0 s. [ 17:18:49 | 10% ] column 16 / 157, remaining: 0 s. [ 17:18:49 | 20% ] column 32 / 157, remaining: 0 s. [ 17:18:49 | 30% ] column 48 / 157, remaining: 0 s. [ 17:18:49 | 39% ] column 63 / 157, remaining: 0 s. [ 17:18:49 | 50% ] column 79 / 157, remaining: 0 s. [ 17:18:49 | 60% ] column 95 / 157, remaining: 0 s. [ 17:18:49 | 69% ] column 110 / 157, remaining: 0 s. [ 17:18:49 | 80% ] column 126 / 157, remaining: 0 s. [ 17:18:49 | 90% ] column 142 / 157, remaining: 0 s. [ 17:18:49 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:18:49. Elapsed time: 0 s. Ok ================================================================================ 17:18:49 Dealing with q = 0.000000 0.833333 0.000000 31 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 156 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:49. [ 17:18:49 | 0% ] transition 1 / 432. [ 17:18:49 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:18:49 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:49 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:49 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:50 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:50 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:50 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:50 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:50 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:50 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:51. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:51. [ 17:18:51 | 0% ] processor 1 / 17. [ 17:18:51 | 6% ] processor 2 / 17. [ 17:18:51 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:51 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:18:51 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:18:51 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:51 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:51 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:51 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:51 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:51 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:51 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:51. Elapsed time: 1 s. q-pt 31: Head of Epsilon = 4.244177909265171E+000 -1.773522449663740E-017 q-pt 31: Epsilon(2,2) = 2.335157940728610E+000 1.491699164965384E-018 q-pt 31: Head of Epsilon Inverse = 2.944892216161630E-001 -1.302244654813845E-018 q-pt 31: Epsilon Inverse(2,2) = 4.914902164184889E-001 -2.670387977042357E-018 Writing dielectric matrix to file Started writing matrix with 156 column(s) at 17:18:51. [ 17:18:51 | 0% ] column 1 / 156. [ 17:18:51 | 1% ] column 3 / 156, remaining: 0 s. [ 17:18:51 | 10% ] column 16 / 156, remaining: 0 s. [ 17:18:51 | 20% ] column 32 / 156, remaining: 0 s. [ 17:18:51 | 29% ] column 47 / 156, remaining: 0 s. [ 17:18:51 | 40% ] column 63 / 156, remaining: 0 s. [ 17:18:51 | 49% ] column 78 / 156, remaining: 0 s. [ 17:18:51 | 60% ] column 94 / 156, remaining: 0 s. [ 17:18:51 | 70% ] column 110 / 156, remaining: 0 s. [ 17:18:51 | 79% ] column 125 / 156, remaining: 0 s. [ 17:18:51 | 90% ] column 141 / 156, remaining: 0 s. [ 17:18:51 | 99% ] column 156 / 156, remaining: 0 s. Finished writing matrix at 17:18:51. Elapsed time: 0 s. Ok ================================================================================ 17:18:51 Dealing with q = 0.000000 0.833333 0.166667 32 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:51. [ 17:18:51 | 0% ] transition 1 / 432. [ 17:18:51 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:18:52 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:52 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:52 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:52 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:52 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:52 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:53 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:53 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:53 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:53. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:53. [ 17:18:53 | 0% ] processor 1 / 17. [ 17:18:53 | 6% ] processor 2 / 17. [ 17:18:53 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:18:53 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:53 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:18:53 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:54 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:54 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:54 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:54 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:54 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:54 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:54. Elapsed time: 1 s. q-pt 32: Head of Epsilon = 4.207036194058526E+000 3.474400039306675E-018 q-pt 32: Epsilon(2,2) = 2.547381048623926E+000 7.525063159081457E-019 q-pt 32: Head of Epsilon Inverse = 2.991615254905086E-001 -3.790423629360062E-019 q-pt 32: Epsilon Inverse(2,2) = 4.537189068387603E-001 4.830199255056622E-019 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:18:54. [ 17:18:54 | 0% ] column 1 / 155. [ 17:18:54 | 1% ] column 3 / 155, remaining: 0 s. [ 17:18:54 | 10% ] column 16 / 155, remaining: 0 s. [ 17:18:54 | 19% ] column 31 / 155, remaining: 0 s. [ 17:18:54 | 30% ] column 47 / 155, remaining: 0 s. [ 17:18:54 | 39% ] column 62 / 155, remaining: 0 s. [ 17:18:54 | 50% ] column 78 / 155, remaining: 0 s. [ 17:18:54 | 59% ] column 93 / 155, remaining: 0 s. [ 17:18:54 | 70% ] column 109 / 155, remaining: 0 s. [ 17:18:54 | 79% ] column 124 / 155, remaining: 0 s. [ 17:18:54 | 90% ] column 140 / 155, remaining: 0 s. [ 17:18:54 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:18:54. Elapsed time: 0 s. Ok ================================================================================ 17:18:54 Dealing with q = 0.000000 0.833333 0.333333 33 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:54. [ 17:18:54 | 0% ] transition 1 / 432. [ 17:18:54 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:54 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:54 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:54 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:55 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:55 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:55 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:55 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:55 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:56 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:56. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:56. [ 17:18:56 | 0% ] processor 1 / 17. [ 17:18:56 | 6% ] processor 2 / 17. [ 17:18:56 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:56 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:56 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:18:56 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:18:56 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:56 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:56 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:56 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:56 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:56 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:56. Elapsed time: 1 s. q-pt 33: Head of Epsilon = 3.920620441338395E+000 -1.047336764673660E-017 q-pt 33: Epsilon(2,2) = 2.812790503500543E+000 -1.013130000170302E-018 q-pt 33: Head of Epsilon Inverse = 3.199418404317793E-001 2.924713849665047E-018 q-pt 33: Epsilon Inverse(2,2) = 4.148544706956880E-001 -1.883226731606061E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:18:56. [ 17:18:56 | 0% ] column 1 / 157. [ 17:18:56 | 1% ] column 3 / 157, remaining: 0 s. [ 17:18:56 | 10% ] column 16 / 157, remaining: 0 s. [ 17:18:56 | 20% ] column 32 / 157, remaining: 0 s. [ 17:18:56 | 30% ] column 48 / 157, remaining: 0 s. [ 17:18:56 | 39% ] column 63 / 157, remaining: 0 s. [ 17:18:56 | 50% ] column 79 / 157, remaining: 0 s. [ 17:18:56 | 60% ] column 95 / 157, remaining: 0 s. [ 17:18:56 | 69% ] column 110 / 157, remaining: 0 s. [ 17:18:56 | 80% ] column 126 / 157, remaining: 0 s. [ 17:18:56 | 90% ] column 142 / 157, remaining: 0 s. [ 17:18:56 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:18:56. Elapsed time: 0 s. Ok ================================================================================ 17:18:56 Dealing with q = 0.000000 0.833333 0.500000 34 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 158 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:56. [ 17:18:56 | 0% ] transition 1 / 432. [ 17:18:56 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:18:57 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:57 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:18:57 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:18:57 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:18:57 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:18:58 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:18:58 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:18:58 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:18:58 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:18:58. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:18:58. [ 17:18:58 | 0% ] processor 1 / 17. [ 17:18:58 | 6% ] processor 2 / 17. [ 17:18:58 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:18:58 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:18:59 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:18:59 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:18:59 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:18:59 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:18:59 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:18:59 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:18:59 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:18:59 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:18:59. Elapsed time: 1 s. q-pt 34: Head of Epsilon = 3.149039317686507E+000 5.243255385911226E-018 q-pt 34: Epsilon(2,2) = 3.545038347996143E+000 2.590460053977640E-019 q-pt 34: Head of Epsilon Inverse = 3.756773501724362E-001 3.466427407509354E-019 q-pt 34: Epsilon Inverse(2,2) = 3.504655050247542E-001 2.342006322889766E-018 Writing dielectric matrix to file Started writing matrix with 158 column(s) at 17:18:59. [ 17:18:59 | 0% ] column 1 / 158. [ 17:18:59 | 1% ] column 3 / 158, remaining: 0 s. [ 17:18:59 | 9% ] column 16 / 158, remaining: 0 s. [ 17:18:59 | 20% ] column 32 / 158, remaining: 0 s. [ 17:18:59 | 30% ] column 48 / 158, remaining: 0 s. [ 17:18:59 | 40% ] column 64 / 158, remaining: 0 s. [ 17:18:59 | 50% ] column 80 / 158, remaining: 0 s. [ 17:18:59 | 59% ] column 95 / 158, remaining: 0 s. [ 17:18:59 | 70% ] column 111 / 158, remaining: 0 s. [ 17:18:59 | 80% ] column 127 / 158, remaining: 0 s. [ 17:18:59 | 90% ] column 143 / 158, remaining: 0 s. Finished writing matrix at 17:18:59. Elapsed time: 0 s. Ok ================================================================================ 17:18:59 Dealing with q = 0.000000 0.833333 0.666667 35 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:18:59. [ 17:18:59 | 0% ] transition 1 / 432. [ 17:18:59 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:18:59 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:18:59 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:00 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:00 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:00 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:00 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:00 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:00 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:01 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:01. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:01. [ 17:19:01 | 0% ] processor 1 / 17. [ 17:19:01 | 6% ] processor 2 / 17. [ 17:19:01 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:19:01 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:19:01 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:19:01 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:01 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:01 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:01 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:01 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:01 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:01 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:01. Elapsed time: 1 s. q-pt 35: Head of Epsilon = 3.558533218425261E+000 5.501867027595615E-018 q-pt 35: Epsilon(2,2) = 3.183121676502781E+000 -1.417142352852230E-019 q-pt 35: Head of Epsilon Inverse = 3.385748023921146E-001 -4.119013805623505E-018 q-pt 35: Epsilon Inverse(2,2) = 3.858300200433654E-001 1.058210045624663E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:19:01. [ 17:19:01 | 0% ] column 1 / 157. [ 17:19:01 | 1% ] column 3 / 157, remaining: 0 s. [ 17:19:01 | 10% ] column 16 / 157, remaining: 0 s. [ 17:19:01 | 20% ] column 32 / 157, remaining: 0 s. [ 17:19:01 | 30% ] column 48 / 157, remaining: 0 s. [ 17:19:01 | 39% ] column 63 / 157, remaining: 0 s. [ 17:19:01 | 50% ] column 79 / 157, remaining: 0 s. [ 17:19:01 | 60% ] column 95 / 157, remaining: 0 s. [ 17:19:01 | 69% ] column 110 / 157, remaining: 0 s. [ 17:19:01 | 80% ] column 126 / 157, remaining: 0 s. [ 17:19:01 | 90% ] column 142 / 157, remaining: 0 s. [ 17:19:01 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:19:01. Elapsed time: 0 s. Ok ================================================================================ 17:19:01 Dealing with q = 0.000000 0.833333 0.833333 36 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:02. [ 17:19:02 | 0% ] transition 1 / 432. [ 17:19:02 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:19:02 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:02 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:02 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:02 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:02 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:03 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:03 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:03 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:03 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:03. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:03. [ 17:19:03 | 0% ] processor 1 / 17. [ 17:19:03 | 6% ] processor 2 / 17. [ 17:19:03 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:19:03 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:19:04 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:19:04 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:04 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:04 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:04 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:04 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:04 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:04 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:04. Elapsed time: 1 s. q-pt 36: Head of Epsilon = 3.978943792606660E+000 -6.001276910133969E-018 q-pt 36: Epsilon(2,2) = 2.867178591607326E+000 -1.704438586871937E-018 q-pt 36: Head of Epsilon Inverse = 3.089566152862390E-001 3.728802852057514E-018 q-pt 36: Epsilon Inverse(2,2) = 4.234629598572538E-001 4.017512168864147E-018 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:19:04. [ 17:19:04 | 0% ] column 1 / 155. [ 17:19:04 | 1% ] column 3 / 155, remaining: 0 s. [ 17:19:04 | 10% ] column 16 / 155, remaining: 0 s. [ 17:19:04 | 19% ] column 31 / 155, remaining: 0 s. [ 17:19:04 | 30% ] column 47 / 155, remaining: 0 s. [ 17:19:04 | 39% ] column 62 / 155, remaining: 0 s. [ 17:19:04 | 50% ] column 78 / 155, remaining: 0 s. [ 17:19:04 | 59% ] column 93 / 155, remaining: 0 s. [ 17:19:04 | 70% ] column 109 / 155, remaining: 0 s. [ 17:19:04 | 79% ] column 124 / 155, remaining: 0 s. [ 17:19:04 | 90% ] column 140 / 155, remaining: 0 s. [ 17:19:04 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:19:04. Elapsed time: 0 s. Ok ================================================================================ 17:19:04 Dealing with q = 0.166667 0.000000 0.000000 37 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 156 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:04. [ 17:19:04 | 0% ] transition 1 / 432. [ 17:19:04 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:19:04 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:04 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:19:05 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:05 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:05 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:05 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:05 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:05 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:06 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:06. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:06. [ 17:19:06 | 0% ] processor 1 / 17. [ 17:19:06 | 6% ] processor 2 / 17. [ 17:19:06 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:06 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:06 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:19:06 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:06 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:06 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:06 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:06 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:06 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:06 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:06. Elapsed time: 1 s. q-pt 37: Head of Epsilon = 3.610322236911663E+000 3.706172610024229E-018 q-pt 37: Epsilon(2,2) = 2.462230842472579E+000 -1.135160243396945E-018 q-pt 37: Head of Epsilon Inverse = 3.318509487416730E-001 2.979674329203141E-018 q-pt 37: Epsilon Inverse(2,2) = 4.828631530609716E-001 2.853913039949228E-018 Writing dielectric matrix to file Started writing matrix with 156 column(s) at 17:19:06. [ 17:19:06 | 0% ] column 1 / 156. [ 17:19:06 | 1% ] column 3 / 156, remaining: 0 s. [ 17:19:06 | 10% ] column 16 / 156, remaining: 0 s. [ 17:19:06 | 20% ] column 32 / 156, remaining: 0 s. [ 17:19:06 | 29% ] column 47 / 156, remaining: 0 s. [ 17:19:06 | 40% ] column 63 / 156, remaining: 0 s. [ 17:19:06 | 49% ] column 78 / 156, remaining: 0 s. [ 17:19:06 | 60% ] column 94 / 156, remaining: 0 s. [ 17:19:06 | 70% ] column 110 / 156, remaining: 0 s. [ 17:19:06 | 79% ] column 125 / 156, remaining: 0 s. [ 17:19:06 | 90% ] column 141 / 156, remaining: 0 s. [ 17:19:06 | 99% ] column 156 / 156, remaining: 0 s. Finished writing matrix at 17:19:06. Elapsed time: 0 s. Ok ================================================================================ 17:19:06 Dealing with q = 0.166667 0.000000 0.166667 38 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:06. [ 17:19:06 | 0% ] transition 1 / 432. [ 17:19:06 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:19:07 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:07 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:07 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:07 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:07 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:08 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:08 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:08 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:08 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:08. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:08. [ 17:19:08 | 0% ] processor 1 / 17. [ 17:19:08 | 6% ] processor 2 / 17. [ 17:19:08 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:08 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:09 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:19:09 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:19:09 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:09 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:09 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:09 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:09 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:09 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:09. Elapsed time: 1 s. q-pt 38: Head of Epsilon = 3.408656714602736E+000 -3.968272743428720E-018 q-pt 38: Epsilon(2,2) = 2.678893929704578E+000 3.478494182759003E-018 q-pt 38: Head of Epsilon Inverse = 3.456439445522975E-001 5.301076209823662E-019 q-pt 38: Epsilon Inverse(2,2) = 4.470972609616223E-001 -2.049095676480080E-018 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:19:09. [ 17:19:09 | 0% ] column 1 / 155. [ 17:19:09 | 1% ] column 3 / 155, remaining: 0 s. [ 17:19:09 | 10% ] column 16 / 155, remaining: 0 s. [ 17:19:09 | 19% ] column 31 / 155, remaining: 0 s. [ 17:19:09 | 30% ] column 47 / 155, remaining: 0 s. [ 17:19:09 | 39% ] column 62 / 155, remaining: 0 s. [ 17:19:09 | 50% ] column 78 / 155, remaining: 0 s. [ 17:19:09 | 59% ] column 93 / 155, remaining: 0 s. [ 17:19:09 | 70% ] column 109 / 155, remaining: 0 s. [ 17:19:09 | 79% ] column 124 / 155, remaining: 0 s. [ 17:19:09 | 90% ] column 140 / 155, remaining: 0 s. [ 17:19:09 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:19:09. Elapsed time: 0 s. Ok ================================================================================ 17:19:09 Dealing with q = 0.166667 0.000000 0.333333 39 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:09. [ 17:19:09 | 0% ] transition 1 / 432. [ 17:19:09 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:19:09 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:09 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:10 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:10 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:10 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:10 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:10 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:10 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:11 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:11. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:11. [ 17:19:11 | 0% ] processor 1 / 17. [ 17:19:11 | 6% ] processor 2 / 17. [ 17:19:11 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:19:11 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:11 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:19:11 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:11 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:11 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:11 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:11 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:12 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:12 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:12. Elapsed time: 1 s. q-pt 39: Head of Epsilon = 3.114699482761825E+000 -5.014842798464398E-019 q-pt 39: Epsilon(2,2) = 2.922243785084623E+000 1.729167234717806E-018 q-pt 39: Head of Epsilon Inverse = 3.723369840798367E-001 1.369876235745550E-018 q-pt 39: Epsilon Inverse(2,2) = 4.126394763300508E-001 3.014957076125189E-020 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:19:12. [ 17:19:12 | 0% ] column 1 / 157. [ 17:19:12 | 1% ] column 3 / 157, remaining: 0 s. [ 17:19:12 | 10% ] column 16 / 157, remaining: 0 s. [ 17:19:12 | 20% ] column 32 / 157, remaining: 0 s. [ 17:19:12 | 30% ] column 48 / 157, remaining: 0 s. [ 17:19:12 | 39% ] column 63 / 157, remaining: 0 s. [ 17:19:12 | 50% ] column 79 / 157, remaining: 0 s. [ 17:19:12 | 60% ] column 95 / 157, remaining: 0 s. [ 17:19:12 | 69% ] column 110 / 157, remaining: 0 s. [ 17:19:12 | 80% ] column 126 / 157, remaining: 0 s. [ 17:19:12 | 90% ] column 142 / 157, remaining: 0 s. [ 17:19:12 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:19:12. Elapsed time: 0 s. Ok ================================================================================ 17:19:12 Dealing with q = 0.166667 0.000000 0.500000 40 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 158 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:12. [ 17:19:12 | 0% ] transition 1 / 432. [ 17:19:12 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:19:12 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:12 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:12 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:12 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:13 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:13 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:13 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:13 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:13 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:13. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:13. [ 17:19:13 | 0% ] processor 1 / 17. [ 17:19:14 | 6% ] processor 2 / 17. [ 17:19:14 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:14 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:14 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:19:14 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:14 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:14 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:14 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:14 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:14 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:14 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:14. Elapsed time: 1 s. q-pt 40: Head of Epsilon = 3.185717447441466E+000 -4.082470795621552E-018 q-pt 40: Epsilon(2,2) = 2.831534796326671E+000 2.769720636243168E-018 q-pt 40: Head of Epsilon Inverse = 3.807211017767956E-001 2.100796019820568E-018 q-pt 40: Epsilon Inverse(2,2) = 4.047628518877707E-001 2.610585382024441E-018 Writing dielectric matrix to file Started writing matrix with 158 column(s) at 17:19:14. [ 17:19:14 | 0% ] column 1 / 158. [ 17:19:14 | 1% ] column 3 / 158, remaining: 0 s. [ 17:19:14 | 9% ] column 16 / 158, remaining: 0 s. [ 17:19:14 | 20% ] column 32 / 158, remaining: 0 s. [ 17:19:14 | 30% ] column 48 / 158, remaining: 0 s. [ 17:19:14 | 40% ] column 64 / 158, remaining: 0 s. [ 17:19:14 | 50% ] column 80 / 158, remaining: 0 s. [ 17:19:14 | 59% ] column 95 / 158, remaining: 0 s. [ 17:19:14 | 70% ] column 111 / 158, remaining: 0 s. [ 17:19:14 | 80% ] column 127 / 158, remaining: 0 s. [ 17:19:14 | 90% ] column 143 / 158, remaining: 0 s. Finished writing matrix at 17:19:14. Elapsed time: 0 s. Ok ================================================================================ 17:19:14 Dealing with q = 0.166667 0.000000 0.666667 41 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:14. [ 17:19:14 | 0% ] transition 1 / 432. [ 17:19:14 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:19:14 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:15 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:15 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:15 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:15 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:15 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:15 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:16 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:16 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:16. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:16. [ 17:19:16 | 0% ] processor 1 / 17. [ 17:19:16 | 6% ] processor 2 / 17. [ 17:19:16 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:19:16 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:19:16 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:19:16 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:16 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:16 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:16 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:17 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:17 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:17 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:17. Elapsed time: 1 s. q-pt 41: Head of Epsilon = 3.440733721903061E+000 -1.037584584461781E-018 q-pt 41: Epsilon(2,2) = 2.593159596851740E+000 3.027416133712454E-018 q-pt 41: Head of Epsilon Inverse = 3.534760448546115E-001 1.154696944858662E-018 q-pt 41: Epsilon Inverse(2,2) = 4.388425472391324E-001 2.934164458701577E-019 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:19:17. [ 17:19:17 | 0% ] column 1 / 157. [ 17:19:17 | 1% ] column 3 / 157, remaining: 0 s. [ 17:19:17 | 10% ] column 16 / 157, remaining: 0 s. [ 17:19:17 | 20% ] column 32 / 157, remaining: 0 s. [ 17:19:17 | 30% ] column 48 / 157, remaining: 0 s. [ 17:19:17 | 39% ] column 63 / 157, remaining: 0 s. [ 17:19:17 | 50% ] column 79 / 157, remaining: 0 s. [ 17:19:17 | 60% ] column 95 / 157, remaining: 0 s. [ 17:19:17 | 69% ] column 110 / 157, remaining: 0 s. [ 17:19:17 | 80% ] column 126 / 157, remaining: 0 s. [ 17:19:17 | 90% ] column 142 / 157, remaining: 0 s. [ 17:19:17 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:19:17. Elapsed time: 0 s. Ok ================================================================================ 17:19:17 Dealing with q = 0.166667 0.000000 0.833333 42 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:17. [ 17:19:17 | 0% ] transition 1 / 432. [ 17:19:17 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:19:17 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:17 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:17 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:17 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:18 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:18 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:18 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:18 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:18 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:19. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:19. [ 17:19:19 | 0% ] processor 1 / 17. [ 17:19:19 | 6% ] processor 2 / 17. [ 17:19:19 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:19 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:19 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:19:19 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:19 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:19 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:19 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:19 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:19 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:19 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:19. Elapsed time: 1 s. q-pt 42: Head of Epsilon = 3.615065189219873E+000 -3.171026393258452E-018 q-pt 42: Epsilon(2,2) = 2.395864176552270E+000 -2.439808408253282E-018 q-pt 42: Head of Epsilon Inverse = 3.352037759519242E-001 -2.012829320947761E-018 q-pt 42: Epsilon Inverse(2,2) = 4.731231204410626E-001 -1.004509907987885E-018 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:19:19. [ 17:19:19 | 0% ] column 1 / 155. [ 17:19:19 | 1% ] column 3 / 155, remaining: 0 s. [ 17:19:19 | 10% ] column 16 / 155, remaining: 0 s. [ 17:19:19 | 19% ] column 31 / 155, remaining: 0 s. [ 17:19:19 | 30% ] column 47 / 155, remaining: 0 s. [ 17:19:19 | 39% ] column 62 / 155, remaining: 0 s. [ 17:19:19 | 50% ] column 78 / 155, remaining: 0 s. [ 17:19:19 | 59% ] column 93 / 155, remaining: 0 s. [ 17:19:19 | 70% ] column 109 / 155, remaining: 0 s. [ 17:19:19 | 79% ] column 124 / 155, remaining: 0 s. [ 17:19:19 | 90% ] column 140 / 155, remaining: 0 s. [ 17:19:19 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:19:19. Elapsed time: 0 s. Ok ================================================================================ 17:19:19 Dealing with q = 0.166667 0.166667 0.000000 43 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 151 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:19. [ 17:19:19 | 0% ] transition 1 / 432. [ 17:19:19 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:19:19 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:20 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:20 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:20 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:20 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:20 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:21 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:21 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:21 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:21. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:21. [ 17:19:21 | 0% ] processor 1 / 17. [ 17:19:21 | 6% ] processor 2 / 17. [ 17:19:21 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:21 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:21 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:19:21 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:21 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:21 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:21 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:22 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:22 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:22 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:22. Elapsed time: 1 s. q-pt 43: Head of Epsilon = 3.216630547137328E+000 5.132181408728228E-018 q-pt 43: Epsilon(2,2) = 2.485576921979549E+000 6.718955288298375E-019 q-pt 43: Head of Epsilon Inverse = 4.087197304152944E-001 1.894957941372391E-018 q-pt 43: Epsilon Inverse(2,2) = 5.006101992135132E-001 -2.310729012277402E-018 Writing dielectric matrix to file Started writing matrix with 151 column(s) at 17:19:22. [ 17:19:22 | 0% ] column 1 / 151. [ 17:19:22 | 1% ] column 3 / 151, remaining: 0 s. [ 17:19:22 | 10% ] column 16 / 151, remaining: 0 s. [ 17:19:22 | 20% ] column 31 / 151, remaining: 0 s. [ 17:19:22 | 30% ] column 46 / 151, remaining: 0 s. [ 17:19:22 | 40% ] column 61 / 151, remaining: 0 s. [ 17:19:22 | 50% ] column 76 / 151, remaining: 0 s. [ 17:19:22 | 60% ] column 91 / 151, remaining: 0 s. [ 17:19:22 | 70% ] column 106 / 151, remaining: 0 s. [ 17:19:22 | 79% ] column 121 / 151, remaining: 0 s. [ 17:19:22 | 89% ] column 136 / 151, remaining: 0 s. [ 17:19:22 | 99% ] column 151 / 151, remaining: 0 s. Finished writing matrix at 17:19:22. Elapsed time: 0 s. Ok ================================================================================ 17:19:22 Dealing with q = 0.166667 0.166667 0.166667 44 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:22. [ 17:19:22 | 0% ] transition 1 / 432. [ 17:19:22 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:19:22 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:22 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:22 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:22 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:23 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:23 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:23 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:23 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:23 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:24. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:24. [ 17:19:24 | 0% ] processor 1 / 17. [ 17:19:24 | 6% ] processor 2 / 17. [ 17:19:24 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:24 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:24 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:19:24 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:24 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:24 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:24 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:24 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:24 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:24 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:24. Elapsed time: 1 s. q-pt 44: Head of Epsilon = 3.119799218298420E+000 7.893135103129840E-018 q-pt 44: Epsilon(2,2) = 2.680858761861043E+000 -1.329842707082162E-018 q-pt 44: Head of Epsilon Inverse = 4.170726080010838E-001 -1.066180414530725E-018 q-pt 44: Epsilon Inverse(2,2) = 4.707803854843475E-001 1.266038852103804E-018 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:19:24. [ 17:19:24 | 0% ] column 1 / 155. [ 17:19:24 | 1% ] column 3 / 155, remaining: 0 s. [ 17:19:24 | 10% ] column 16 / 155, remaining: 0 s. [ 17:19:24 | 19% ] column 31 / 155, remaining: 0 s. [ 17:19:24 | 30% ] column 47 / 155, remaining: 0 s. [ 17:19:24 | 39% ] column 62 / 155, remaining: 0 s. [ 17:19:24 | 50% ] column 78 / 155, remaining: 0 s. [ 17:19:24 | 59% ] column 93 / 155, remaining: 0 s. [ 17:19:24 | 70% ] column 109 / 155, remaining: 0 s. [ 17:19:24 | 79% ] column 124 / 155, remaining: 0 s. [ 17:19:24 | 90% ] column 140 / 155, remaining: 0 s. [ 17:19:24 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:19:24. Elapsed time: 0 s. Ok ================================================================================ 17:19:24 Dealing with q = 0.166667 0.166667 0.333333 45 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:24. [ 17:19:24 | 0% ] transition 1 / 432. [ 17:19:24 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:19:25 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:25 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:25 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:25 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:25 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:26 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:26 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:26 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:26 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:26. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:26. [ 17:19:26 | 0% ] processor 1 / 17. [ 17:19:26 | 6% ] processor 2 / 17. [ 17:19:26 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:26 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:26 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:19:27 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:27 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:27 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:27 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:27 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:27 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:27 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:27. Elapsed time: 1 s. q-pt 45: Head of Epsilon = 2.965957458972282E+000 2.239301116100742E-018 q-pt 45: Epsilon(2,2) = 2.873491913548214E+000 1.209027706952700E-018 q-pt 45: Head of Epsilon Inverse = 4.314693256547429E-001 -3.946086144791576E-018 q-pt 45: Epsilon Inverse(2,2) = 4.455281924989046E-001 -3.070941118740068E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:19:27. [ 17:19:27 | 0% ] column 1 / 157. [ 17:19:27 | 1% ] column 3 / 157, remaining: 0 s. [ 17:19:27 | 10% ] column 16 / 157, remaining: 0 s. [ 17:19:27 | 20% ] column 32 / 157, remaining: 0 s. [ 17:19:27 | 30% ] column 48 / 157, remaining: 0 s. [ 17:19:27 | 39% ] column 63 / 157, remaining: 0 s. [ 17:19:27 | 50% ] column 79 / 157, remaining: 0 s. [ 17:19:27 | 60% ] column 95 / 157, remaining: 0 s. [ 17:19:27 | 69% ] column 110 / 157, remaining: 0 s. [ 17:19:27 | 80% ] column 126 / 157, remaining: 0 s. [ 17:19:27 | 90% ] column 142 / 157, remaining: 0 s. [ 17:19:27 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:19:27. Elapsed time: 0 s. Ok ================================================================================ 17:19:27 Dealing with q = 0.166667 0.166667 0.500000 46 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 160 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:27. [ 17:19:27 | 0% ] transition 1 / 432. [ 17:19:27 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:19:27 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:27 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:28 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:28 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:28 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:28 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:28 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:28 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:29 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:29. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:29. [ 17:19:29 | 0% ] processor 1 / 17. [ 17:19:29 | 6% ] processor 2 / 17. [ 17:19:29 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:29 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:29 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:19:29 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:29 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:29 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:29 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:29 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:29 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:29 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:29. Elapsed time: 1 s. q-pt 46: Head of Epsilon = 3.045778004392526E+000 1.060150514475745E-018 q-pt 46: Epsilon(2,2) = 2.781880355843532E+000 4.821374167980131E-019 q-pt 46: Head of Epsilon Inverse = 4.259500080691849E-001 -2.127603947892526E-018 q-pt 46: Epsilon Inverse(2,2) = 4.510466274811896E-001 -6.666645379633547E-019 Writing dielectric matrix to file Started writing matrix with 160 column(s) at 17:19:30. [ 17:19:30 | 0% ] column 1 / 160. [ 17:19:30 | 1% ] column 3 / 160, remaining: 0 s. [ 17:19:30 | 9% ] column 16 / 160, remaining: 0 s. [ 17:19:30 | 19% ] column 32 / 160, remaining: 0 s. [ 17:19:30 | 29% ] column 48 / 160, remaining: 0 s. [ 17:19:30 | 39% ] column 64 / 160, remaining: 0 s. [ 17:19:30 | 49% ] column 80 / 160, remaining: 0 s. [ 17:19:30 | 59% ] column 96 / 160, remaining: 0 s. [ 17:19:30 | 69% ] column 112 / 160, remaining: 0 s. [ 17:19:30 | 79% ] column 128 / 160, remaining: 0 s. [ 17:19:30 | 89% ] column 144 / 160, remaining: 0 s. [ 17:19:30 | 99% ] column 160 / 160, remaining: 0 s. Finished writing matrix at 17:19:30. Elapsed time: 0 s. Ok ================================================================================ 17:19:30 Dealing with q = 0.166667 0.166667 0.666667 47 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:30. [ 17:19:30 | 0% ] transition 1 / 432. [ 17:19:30 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:19:30 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:30 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:30 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:30 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:30 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:31 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:31 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:31 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:31 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:31. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:31. [ 17:19:31 | 0% ] processor 1 / 17. [ 17:19:31 | 6% ] processor 2 / 17. [ 17:19:31 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:19:31 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:19:32 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:19:32 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:32 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:32 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:32 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:32 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:32 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:32 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:32. Elapsed time: 1 s. q-pt 47: Head of Epsilon = 3.174469790731649E+000 -3.267256986824148E-018 q-pt 47: Epsilon(2,2) = 2.590371885730065E+000 6.268074630102172E-019 q-pt 47: Head of Epsilon Inverse = 4.129590254818441E-001 2.549151768785204E-018 q-pt 47: Epsilon Inverse(2,2) = 4.748951467842503E-001 2.703471651291935E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:19:32. [ 17:19:32 | 0% ] column 1 / 157. [ 17:19:32 | 1% ] column 3 / 157, remaining: 0 s. [ 17:19:32 | 10% ] column 16 / 157, remaining: 0 s. [ 17:19:32 | 20% ] column 32 / 157, remaining: 0 s. [ 17:19:32 | 30% ] column 48 / 157, remaining: 0 s. [ 17:19:32 | 39% ] column 63 / 157, remaining: 0 s. [ 17:19:32 | 50% ] column 79 / 157, remaining: 0 s. [ 17:19:32 | 60% ] column 95 / 157, remaining: 0 s. [ 17:19:32 | 69% ] column 110 / 157, remaining: 0 s. [ 17:19:32 | 80% ] column 126 / 157, remaining: 0 s. [ 17:19:32 | 90% ] column 142 / 157, remaining: 0 s. [ 17:19:32 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:19:32. Elapsed time: 0 s. Ok ================================================================================ 17:19:32 Dealing with q = 0.166667 0.166667 0.833333 48 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:32. [ 17:19:32 | 0% ] transition 1 / 432. [ 17:19:32 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:19:32 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:32 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:33 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:33 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:33 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:33 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:33 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:33 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:34 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:34. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:34. [ 17:19:34 | 0% ] processor 1 / 17. [ 17:19:34 | 6% ] processor 2 / 17. [ 17:19:34 | 12% ] processor 3 / 17, remaining: 2 s. [ 17:19:34 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:34 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:19:34 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:19:34 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:34 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:34 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:34 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:35 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:35 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:35. Elapsed time: 1 s. q-pt 48: Head of Epsilon = 3.236092994077283E+000 2.903808111498349E-018 q-pt 48: Epsilon(2,2) = 2.406076627562049E+000 6.493214608149906E-019 q-pt 48: Head of Epsilon Inverse = 4.072287086012946E-001 5.414571076365069E-019 q-pt 48: Epsilon Inverse(2,2) = 5.021078497748337E-001 -3.929323654330053E-019 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:19:35. [ 17:19:35 | 0% ] column 1 / 155. [ 17:19:35 | 1% ] column 3 / 155, remaining: 0 s. [ 17:19:35 | 10% ] column 16 / 155, remaining: 0 s. [ 17:19:35 | 19% ] column 31 / 155, remaining: 0 s. [ 17:19:35 | 30% ] column 47 / 155, remaining: 0 s. [ 17:19:35 | 39% ] column 62 / 155, remaining: 0 s. [ 17:19:35 | 50% ] column 78 / 155, remaining: 0 s. [ 17:19:35 | 59% ] column 93 / 155, remaining: 0 s. [ 17:19:35 | 70% ] column 109 / 155, remaining: 0 s. [ 17:19:35 | 79% ] column 124 / 155, remaining: 0 s. [ 17:19:35 | 90% ] column 140 / 155, remaining: 0 s. [ 17:19:35 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:19:35. Elapsed time: 0 s. Ok ================================================================================ 17:19:35 Dealing with q = 0.166667 0.333333 0.000000 49 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 153 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:35. [ 17:19:35 | 0% ] transition 1 / 432. [ 17:19:35 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:19:35 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:35 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:35 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:35 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:36 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:36 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:36 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:36 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:36 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:36. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:36. [ 17:19:36 | 0% ] processor 1 / 17. [ 17:19:37 | 6% ] processor 2 / 17. [ 17:19:37 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:37 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:19:37 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:19:37 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:37 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:37 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:37 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:37 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:37 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:37 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:37. Elapsed time: 1 s. q-pt 49: Head of Epsilon = 2.408154117078690E+000 -4.908242850667456E-019 q-pt 49: Epsilon(2,2) = 2.100226632539132E+000 -1.493854077572477E-018 q-pt 49: Head of Epsilon Inverse = 5.402953813145682E-001 4.389504986840143E-019 q-pt 49: Epsilon Inverse(2,2) = 5.948615775653340E-001 -5.245486547949655E-019 Writing dielectric matrix to file Started writing matrix with 153 column(s) at 17:19:37. [ 17:19:37 | 0% ] column 1 / 153. [ 17:19:37 | 1% ] column 3 / 153, remaining: 0 s. [ 17:19:37 | 10% ] column 16 / 153, remaining: 0 s. [ 17:19:37 | 20% ] column 31 / 153, remaining: 0 s. [ 17:19:37 | 29% ] column 46 / 153, remaining: 0 s. [ 17:19:37 | 40% ] column 62 / 153, remaining: 0 s. [ 17:19:37 | 50% ] column 77 / 153, remaining: 0 s. [ 17:19:37 | 59% ] column 92 / 153, remaining: 0 s. [ 17:19:37 | 70% ] column 108 / 153, remaining: 0 s. [ 17:19:37 | 80% ] column 123 / 153, remaining: 0 s. [ 17:19:37 | 90% ] column 138 / 153, remaining: 0 s. Finished writing matrix at 17:19:37. Elapsed time: 0 s. Ok ================================================================================ 17:19:37 Dealing with q = 0.166667 0.333333 0.166667 50 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:37. [ 17:19:37 | 0% ] transition 1 / 432. [ 17:19:37 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:19:37 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:38 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:38 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:38 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:38 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:38 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:38 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:39 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:39 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:39. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:39. [ 17:19:39 | 0% ] processor 1 / 17. [ 17:19:39 | 6% ] processor 2 / 17. [ 17:19:39 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:39 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:39 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:19:39 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:39 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:39 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:39 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:40 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:40 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:40 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:40. Elapsed time: 1 s. q-pt 50: Head of Epsilon = 2.365911985577805E+000 2.752532296652916E-018 q-pt 50: Epsilon(2,2) = 2.203241887616341E+000 -1.237316531481006E-018 q-pt 50: Head of Epsilon Inverse = 5.466006415283076E-001 -3.017342902980218E-019 q-pt 50: Epsilon Inverse(2,2) = 5.737203447714897E-001 1.093983189292080E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:19:40. [ 17:19:40 | 0% ] column 1 / 149. [ 17:19:40 | 1% ] column 3 / 149, remaining: 0 s. [ 17:19:40 | 9% ] column 15 / 149, remaining: 0 s. [ 17:19:40 | 19% ] column 30 / 149, remaining: 0 s. [ 17:19:40 | 30% ] column 45 / 149, remaining: 0 s. [ 17:19:40 | 40% ] column 60 / 149, remaining: 0 s. [ 17:19:40 | 50% ] column 75 / 149, remaining: 0 s. [ 17:19:40 | 60% ] column 90 / 149, remaining: 0 s. [ 17:19:40 | 70% ] column 105 / 149, remaining: 0 s. [ 17:19:40 | 80% ] column 120 / 149, remaining: 0 s. [ 17:19:40 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:19:40. Elapsed time: 0 s. Ok ================================================================================ 17:19:40 Dealing with q = 0.166667 0.333333 0.333333 51 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:40. [ 17:19:40 | 0% ] transition 1 / 432. [ 17:19:40 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:19:40 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:40 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:40 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:40 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:41 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:41 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:41 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:41 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:41 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:42. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:42. [ 17:19:42 | 0% ] processor 1 / 17. [ 17:19:42 | 6% ] processor 2 / 17. [ 17:19:42 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:42 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:42 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:19:42 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:42 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:42 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:42 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:42 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:42 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:42 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:42. Elapsed time: 1 s. q-pt 51: Head of Epsilon = 2.301058417528153E+000 -1.341071037122152E-018 q-pt 51: Epsilon(2,2) = 2.293402182796988E+000 -5.911813770916339E-019 q-pt 51: Head of Epsilon Inverse = 5.563450387423661E-001 3.030833987134047E-018 q-pt 51: Epsilon Inverse(2,2) = 5.572310402132084E-001 2.667894098920594E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:19:42. [ 17:19:42 | 0% ] column 1 / 149. [ 17:19:42 | 1% ] column 3 / 149, remaining: 0 s. [ 17:19:42 | 9% ] column 15 / 149, remaining: 0 s. [ 17:19:42 | 19% ] column 30 / 149, remaining: 0 s. [ 17:19:42 | 30% ] column 45 / 149, remaining: 0 s. [ 17:19:42 | 40% ] column 60 / 149, remaining: 0 s. [ 17:19:42 | 50% ] column 75 / 149, remaining: 0 s. [ 17:19:42 | 60% ] column 90 / 149, remaining: 0 s. [ 17:19:42 | 70% ] column 105 / 149, remaining: 0 s. [ 17:19:42 | 80% ] column 120 / 149, remaining: 0 s. [ 17:19:42 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:19:42. Elapsed time: 0 s. Ok ================================================================================ 17:19:42 Dealing with q = 0.166667 0.333333 0.500000 52 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 148 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:42. [ 17:19:42 | 0% ] transition 1 / 432. [ 17:19:42 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:19:42 | 10% ] transition 44 / 432, remaining: 1 s. [ 17:19:43 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:43 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:43 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:43 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:43 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:44 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:44 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:44 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:44. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:44. [ 17:19:44 | 0% ] processor 1 / 17. [ 17:19:44 | 6% ] processor 2 / 17. [ 17:19:44 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:44 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:44 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:19:44 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:44 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:45 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:45 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:45 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:45 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:45 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:45. Elapsed time: 1 s. q-pt 52: Head of Epsilon = 2.363682013354096E+000 -6.314263966231246E-019 q-pt 52: Epsilon(2,2) = 2.219342355966679E+000 -2.067014012294705E-019 q-pt 52: Head of Epsilon Inverse = 5.457174376893742E-001 -2.441799451066413E-018 q-pt 52: Epsilon Inverse(2,2) = 5.694060140234843E-001 1.512250415171508E-019 Writing dielectric matrix to file Started writing matrix with 148 column(s) at 17:19:45. [ 17:19:45 | 0% ] column 1 / 148. [ 17:19:45 | 1% ] column 3 / 148, remaining: 0 s. [ 17:19:45 | 9% ] column 15 / 148, remaining: 0 s. [ 17:19:45 | 20% ] column 30 / 148, remaining: 0 s. [ 17:19:45 | 30% ] column 45 / 148, remaining: 0 s. [ 17:19:45 | 40% ] column 60 / 148, remaining: 0 s. [ 17:19:45 | 50% ] column 75 / 148, remaining: 0 s. [ 17:19:45 | 59% ] column 89 / 148, remaining: 0 s. [ 17:19:45 | 70% ] column 104 / 148, remaining: 0 s. [ 17:19:45 | 80% ] column 119 / 148, remaining: 0 s. [ 17:19:45 | 90% ] column 134 / 148, remaining: 0 s. Finished writing matrix at 17:19:45. Elapsed time: 0 s. Ok ================================================================================ 17:19:45 Dealing with q = 0.166667 0.333333 0.666667 53 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:45. [ 17:19:45 | 0% ] transition 1 / 432. [ 17:19:45 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:19:45 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:45 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:45 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:46 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:46 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:46 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:46 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:46 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:46 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:47. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:47. [ 17:19:47 | 0% ] processor 1 / 17. [ 17:19:47 | 6% ] processor 2 / 17. [ 17:19:47 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:47 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:47 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:19:47 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:19:47 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:47 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:47 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:47 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:47 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:47 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:47. Elapsed time: 1 s. q-pt 53: Head of Epsilon = 2.408106066108028E+000 -1.550569595167880E-018 q-pt 53: Epsilon(2,2) = 2.126690169404366E+000 4.244855799871795E-019 q-pt 53: Head of Epsilon Inverse = 5.392830143051958E-001 2.450283878606592E-018 q-pt 53: Epsilon Inverse(2,2) = 5.856005121620479E-001 -2.467300694148468E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:19:47. [ 17:19:47 | 0% ] column 1 / 149. [ 17:19:47 | 1% ] column 3 / 149, remaining: 0 s. [ 17:19:47 | 9% ] column 15 / 149, remaining: 0 s. [ 17:19:47 | 19% ] column 30 / 149, remaining: 0 s. [ 17:19:47 | 30% ] column 45 / 149, remaining: 0 s. [ 17:19:47 | 40% ] column 60 / 149, remaining: 0 s. [ 17:19:47 | 50% ] column 75 / 149, remaining: 0 s. [ 17:19:47 | 60% ] column 90 / 149, remaining: 0 s. [ 17:19:48 | 70% ] column 105 / 149, remaining: 0 s. [ 17:19:48 | 80% ] column 120 / 149, remaining: 0 s. [ 17:19:48 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:19:48. Elapsed time: 0 s. Ok ================================================================================ 17:19:48 Dealing with q = 0.166667 0.333333 0.833333 54 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:48. [ 17:19:48 | 0% ] transition 1 / 432. [ 17:19:48 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:19:48 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:48 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:48 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:48 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:48 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:49 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:49 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:49 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:49 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:49. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:49. [ 17:19:49 | 0% ] processor 1 / 17. [ 17:19:49 | 6% ] processor 2 / 17. [ 17:19:49 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:49 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:50 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:19:50 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:50 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:50 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:50 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:50 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:50 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:50 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:50. Elapsed time: 1 s. q-pt 54: Head of Epsilon = 2.423077537398629E+000 7.685107112920612E-019 q-pt 54: Epsilon(2,2) = 2.028623550564013E+000 -2.417892426998256E-019 q-pt 54: Head of Epsilon Inverse = 5.376473918839647E-001 -3.746432613851802E-018 q-pt 54: Epsilon Inverse(2,2) = 6.046286182477422E-001 8.331838120094379E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:19:50. [ 17:19:50 | 0% ] column 1 / 149. [ 17:19:50 | 1% ] column 3 / 149, remaining: 0 s. [ 17:19:50 | 9% ] column 15 / 149, remaining: 0 s. [ 17:19:50 | 19% ] column 30 / 149, remaining: 0 s. [ 17:19:50 | 30% ] column 45 / 149, remaining: 0 s. [ 17:19:50 | 40% ] column 60 / 149, remaining: 0 s. [ 17:19:50 | 50% ] column 75 / 149, remaining: 0 s. [ 17:19:50 | 60% ] column 90 / 149, remaining: 0 s. [ 17:19:50 | 70% ] column 105 / 149, remaining: 0 s. [ 17:19:50 | 80% ] column 120 / 149, remaining: 0 s. [ 17:19:50 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:19:50. Elapsed time: 0 s. Ok ================================================================================ 17:19:50 Dealing with q = 0.166667 0.500000 0.000000 55 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 153 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:50. [ 17:19:50 | 0% ] transition 1 / 432. [ 17:19:50 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:19:50 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:50 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:51 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:51 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:51 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:51 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:51 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:51 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:52 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:52. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:52. [ 17:19:52 | 0% ] processor 1 / 17. [ 17:19:52 | 6% ] processor 2 / 17. [ 17:19:52 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:52 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:52 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:19:52 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:19:52 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:52 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:52 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:52 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:53 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:53 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:53. Elapsed time: 1 s. q-pt 55: Head of Epsilon = 2.189657086191221E+000 2.966922917245391E-020 q-pt 55: Epsilon(2,2) = 1.825721377053517E+000 1.013482566379325E-018 q-pt 55: Head of Epsilon Inverse = 5.637670371292393E-001 1.016006778773458E-018 q-pt 55: Epsilon Inverse(2,2) = 6.401124013042977E-001 -7.516656839995107E-019 Writing dielectric matrix to file Started writing matrix with 153 column(s) at 17:19:53. [ 17:19:53 | 0% ] column 1 / 153. [ 17:19:53 | 1% ] column 3 / 153, remaining: 0 s. [ 17:19:53 | 10% ] column 16 / 153, remaining: 0 s. [ 17:19:53 | 20% ] column 31 / 153, remaining: 0 s. [ 17:19:53 | 29% ] column 46 / 153, remaining: 0 s. [ 17:19:53 | 40% ] column 62 / 153, remaining: 0 s. [ 17:19:53 | 50% ] column 77 / 153, remaining: 0 s. [ 17:19:53 | 59% ] column 92 / 153, remaining: 0 s. [ 17:19:53 | 70% ] column 108 / 153, remaining: 0 s. [ 17:19:53 | 80% ] column 123 / 153, remaining: 0 s. [ 17:19:53 | 90% ] column 138 / 153, remaining: 0 s. Finished writing matrix at 17:19:53. Elapsed time: 0 s. Ok ================================================================================ 17:19:53 Dealing with q = 0.166667 0.500000 0.166667 56 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:53. [ 17:19:53 | 0% ] transition 1 / 432. [ 17:19:53 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:19:53 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:53 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:53 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:53 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:54 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:54 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:54 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:54 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:54 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:54. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:54. [ 17:19:54 | 0% ] processor 1 / 17. [ 17:19:55 | 6% ] processor 2 / 17. [ 17:19:55 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:55 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:19:55 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:19:55 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:19:55 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:55 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:55 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:55 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:55 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:55 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:55. Elapsed time: 1 s. q-pt 56: Head of Epsilon = 2.200660323947301E+000 6.260899586091799E-019 q-pt 56: Epsilon(2,2) = 1.903456638423611E+000 -1.235890887377813E-018 q-pt 56: Head of Epsilon Inverse = 5.619062497522295E-001 2.161380495329924E-018 q-pt 56: Epsilon Inverse(2,2) = 6.206219958201020E-001 3.514183126192870E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:19:55. [ 17:19:55 | 0% ] column 1 / 149. [ 17:19:55 | 1% ] column 3 / 149, remaining: 0 s. [ 17:19:55 | 9% ] column 15 / 149, remaining: 0 s. [ 17:19:55 | 19% ] column 30 / 149, remaining: 0 s. [ 17:19:55 | 30% ] column 45 / 149, remaining: 0 s. [ 17:19:55 | 40% ] column 60 / 149, remaining: 0 s. [ 17:19:55 | 50% ] column 75 / 149, remaining: 0 s. [ 17:19:55 | 60% ] column 90 / 149, remaining: 0 s. [ 17:19:55 | 70% ] column 105 / 149, remaining: 0 s. [ 17:19:55 | 80% ] column 120 / 149, remaining: 0 s. [ 17:19:55 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:19:55. Elapsed time: 0 s. Ok ================================================================================ 17:19:55 Dealing with q = 0.166667 0.500000 0.333333 57 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:55. [ 17:19:55 | 0% ] transition 1 / 432. [ 17:19:55 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:19:56 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:56 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:56 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:56 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:56 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:57 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:57 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:57 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:19:57 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:19:57. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:19:57. [ 17:19:57 | 0% ] processor 1 / 17. [ 17:19:57 | 6% ] processor 2 / 17. [ 17:19:57 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:19:57 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:19:57 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:19:58 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:19:58 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:19:58 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:19:58 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:19:58 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:19:58 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:19:58 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:19:58. Elapsed time: 1 s. q-pt 57: Head of Epsilon = 2.190002763126472E+000 1.403736680239541E-018 q-pt 57: Epsilon(2,2) = 1.979413015082168E+000 -7.281321992586451E-021 q-pt 57: Head of Epsilon Inverse = 5.637507098731768E-001 2.297341844498332E-018 q-pt 57: Epsilon Inverse(2,2) = 6.032587239860149E-001 1.376684928240315E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:19:58. [ 17:19:58 | 0% ] column 1 / 149. [ 17:19:58 | 1% ] column 3 / 149, remaining: 0 s. [ 17:19:58 | 9% ] column 15 / 149, remaining: 0 s. [ 17:19:58 | 19% ] column 30 / 149, remaining: 0 s. [ 17:19:58 | 30% ] column 45 / 149, remaining: 0 s. [ 17:19:58 | 40% ] column 60 / 149, remaining: 0 s. [ 17:19:58 | 50% ] column 75 / 149, remaining: 0 s. [ 17:19:58 | 60% ] column 90 / 149, remaining: 0 s. [ 17:19:58 | 70% ] column 105 / 149, remaining: 0 s. [ 17:19:58 | 80% ] column 120 / 149, remaining: 0 s. [ 17:19:58 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:19:58. Elapsed time: 0 s. Ok ================================================================================ 17:19:58 Dealing with q = 0.166667 0.500000 0.500000 58 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 148 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:19:58. [ 17:19:58 | 0% ] transition 1 / 432. [ 17:19:58 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:19:58 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:19:58 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:19:59 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:19:59 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:19:59 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:19:59 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:19:59 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:19:59 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:00 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:00. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:00. [ 17:20:00 | 0% ] processor 1 / 17. [ 17:20:00 | 6% ] processor 2 / 17. [ 17:20:00 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:00 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:00 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:20:00 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:00 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:00 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:00 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:00 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:01 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:01 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:01. Elapsed time: 1 s. q-pt 58: Head of Epsilon = 2.049935761155933E+000 2.858944563549861E-019 q-pt 58: Epsilon(2,2) = 2.157527693147881E+000 -2.997863354442864E-019 q-pt 58: Head of Epsilon Inverse = 5.885991619307952E-001 -9.564292495302668E-019 q-pt 58: Epsilon Inverse(2,2) = 5.696774162848125E-001 1.228184542264008E-018 Writing dielectric matrix to file Started writing matrix with 148 column(s) at 17:20:01. [ 17:20:01 | 0% ] column 1 / 148. [ 17:20:01 | 1% ] column 3 / 148, remaining: 0 s. [ 17:20:01 | 9% ] column 15 / 148, remaining: 0 s. [ 17:20:01 | 20% ] column 30 / 148, remaining: 0 s. [ 17:20:01 | 30% ] column 45 / 148, remaining: 0 s. [ 17:20:01 | 40% ] column 60 / 148, remaining: 0 s. [ 17:20:01 | 50% ] column 75 / 148, remaining: 0 s. [ 17:20:01 | 59% ] column 89 / 148, remaining: 0 s. [ 17:20:01 | 70% ] column 104 / 148, remaining: 0 s. [ 17:20:01 | 80% ] column 119 / 148, remaining: 0 s. [ 17:20:01 | 90% ] column 134 / 148, remaining: 0 s. Finished writing matrix at 17:20:01. Elapsed time: 0 s. Ok ================================================================================ 17:20:01 Dealing with q = 0.166667 0.500000 0.666667 59 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:01. [ 17:20:01 | 0% ] transition 1 / 432. [ 17:20:01 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:01 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:01 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:01 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:01 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:01 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:02 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:02 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:02 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:02 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:02. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:02. [ 17:20:02 | 0% ] processor 1 / 17. [ 17:20:02 | 6% ] processor 2 / 17. [ 17:20:03 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:20:03 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:03 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:03 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:03 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:03 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:03 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:03 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:03 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:03 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:03. Elapsed time: 1 s. q-pt 59: Head of Epsilon = 2.111044053441103E+000 -5.633339152893920E-019 q-pt 59: Epsilon(2,2) = 2.105066368854002E+000 6.837858498889031E-019 q-pt 59: Head of Epsilon Inverse = 5.770803047615880E-001 -1.306724915184349E-018 q-pt 59: Epsilon Inverse(2,2) = 5.800463648910046E-001 -2.137925957708442E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:20:03. [ 17:20:03 | 0% ] column 1 / 149. [ 17:20:03 | 1% ] column 3 / 149, remaining: 0 s. [ 17:20:03 | 9% ] column 15 / 149, remaining: 0 s. [ 17:20:03 | 19% ] column 30 / 149, remaining: 0 s. [ 17:20:03 | 30% ] column 45 / 149, remaining: 0 s. [ 17:20:03 | 40% ] column 60 / 149, remaining: 0 s. [ 17:20:03 | 50% ] column 75 / 149, remaining: 0 s. [ 17:20:03 | 60% ] column 90 / 149, remaining: 0 s. [ 17:20:03 | 70% ] column 105 / 149, remaining: 0 s. [ 17:20:03 | 80% ] column 120 / 149, remaining: 0 s. [ 17:20:03 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:20:03. Elapsed time: 0 s. Ok ================================================================================ 17:20:03 Dealing with q = 0.166667 0.500000 0.833333 60 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:03. [ 17:20:03 | 0% ] transition 1 / 432. [ 17:20:03 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:20:03 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:04 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:04 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:04 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:04 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:04 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:05 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:05 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:05 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:05. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:05. [ 17:20:05 | 0% ] processor 1 / 17. [ 17:20:05 | 6% ] processor 2 / 17. [ 17:20:05 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:05 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:20:05 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:20:05 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:05 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:06 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:06 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:06 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:06 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:06 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:06. Elapsed time: 1 s. q-pt 60: Head of Epsilon = 2.158810371264797E+000 -1.661017112894390E-018 q-pt 60: Epsilon(2,2) = 2.036236218047817E+000 -1.650325632977918E-018 q-pt 60: Head of Epsilon Inverse = 5.688143107541801E-001 -1.580947242552221E-018 q-pt 60: Epsilon Inverse(2,2) = 5.949936589900403E-001 -1.238809899650488E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:20:06. [ 17:20:06 | 0% ] column 1 / 149. [ 17:20:06 | 1% ] column 3 / 149, remaining: 0 s. [ 17:20:06 | 9% ] column 15 / 149, remaining: 0 s. [ 17:20:06 | 19% ] column 30 / 149, remaining: 0 s. [ 17:20:06 | 30% ] column 45 / 149, remaining: 0 s. [ 17:20:06 | 40% ] column 60 / 149, remaining: 0 s. [ 17:20:06 | 50% ] column 75 / 149, remaining: 0 s. [ 17:20:06 | 60% ] column 90 / 149, remaining: 0 s. [ 17:20:06 | 70% ] column 105 / 149, remaining: 0 s. [ 17:20:06 | 80% ] column 120 / 149, remaining: 0 s. [ 17:20:06 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:20:06. Elapsed time: 0 s. Ok ================================================================================ 17:20:06 Dealing with q = 0.166667 0.666667 0.000000 61 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 151 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:06. [ 17:20:06 | 0% ] transition 1 / 432. [ 17:20:06 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:06 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:06 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:20:06 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:07 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:07 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:07 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:07 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:07 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:07 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:08. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:08. [ 17:20:08 | 0% ] processor 1 / 17. [ 17:20:08 | 6% ] processor 2 / 17. [ 17:20:08 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:08 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:08 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:20:08 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:08 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:08 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:08 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:08 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:08 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:08 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:08. Elapsed time: 1 s. q-pt 61: Head of Epsilon = 2.856228830052656E+000 2.572126820726535E-018 q-pt 61: Epsilon(2,2) = 2.146803839987582E+000 -4.413410013591855E-019 q-pt 61: Head of Epsilon Inverse = 4.373414625626315E-001 2.180588939265252E-019 q-pt 61: Epsilon Inverse(2,2) = 5.435355924749483E-001 1.933575092853157E-018 Writing dielectric matrix to file Started writing matrix with 151 column(s) at 17:20:08. [ 17:20:08 | 0% ] column 1 / 151. [ 17:20:08 | 1% ] column 3 / 151, remaining: 0 s. [ 17:20:08 | 10% ] column 16 / 151, remaining: 0 s. [ 17:20:08 | 20% ] column 31 / 151, remaining: 0 s. [ 17:20:08 | 30% ] column 46 / 151, remaining: 0 s. [ 17:20:08 | 40% ] column 61 / 151, remaining: 0 s. [ 17:20:08 | 50% ] column 76 / 151, remaining: 0 s. [ 17:20:08 | 60% ] column 91 / 151, remaining: 0 s. [ 17:20:08 | 70% ] column 106 / 151, remaining: 0 s. [ 17:20:08 | 79% ] column 121 / 151, remaining: 0 s. [ 17:20:08 | 89% ] column 136 / 151, remaining: 0 s. [ 17:20:08 | 99% ] column 151 / 151, remaining: 0 s. Finished writing matrix at 17:20:08. Elapsed time: 0 s. Ok ================================================================================ 17:20:08 Dealing with q = 0.166667 0.666667 0.166667 62 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:08. [ 17:20:08 | 0% ] transition 1 / 432. [ 17:20:09 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:09 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:09 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:20:09 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:09 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:09 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:10 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:10 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:10 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:10 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:10. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:10. [ 17:20:10 | 0% ] processor 1 / 17. [ 17:20:10 | 6% ] processor 2 / 17. [ 17:20:10 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:11 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:11 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:20:11 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:11 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:11 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:11 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:11 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:11 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:11 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:11. Elapsed time: 1 s. q-pt 62: Head of Epsilon = 2.868378423904825E+000 -4.740392478433611E-018 q-pt 62: Epsilon(2,2) = 2.279387027245663E+000 -6.365141437822372E-019 q-pt 62: Head of Epsilon Inverse = 4.367368931626049E-001 7.628756952186067E-019 q-pt 62: Epsilon Inverse(2,2) = 5.170708113106319E-001 5.363904731322566E-019 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:20:11. [ 17:20:11 | 0% ] column 1 / 155. [ 17:20:11 | 1% ] column 3 / 155, remaining: 0 s. [ 17:20:11 | 10% ] column 16 / 155, remaining: 0 s. [ 17:20:11 | 19% ] column 31 / 155, remaining: 0 s. [ 17:20:11 | 30% ] column 47 / 155, remaining: 0 s. [ 17:20:11 | 39% ] column 62 / 155, remaining: 0 s. [ 17:20:11 | 50% ] column 78 / 155, remaining: 0 s. [ 17:20:11 | 59% ] column 93 / 155, remaining: 0 s. [ 17:20:11 | 70% ] column 109 / 155, remaining: 0 s. [ 17:20:11 | 79% ] column 124 / 155, remaining: 0 s. [ 17:20:11 | 90% ] column 140 / 155, remaining: 0 s. [ 17:20:11 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:20:11. Elapsed time: 0 s. Ok ================================================================================ 17:20:11 Dealing with q = 0.166667 0.666667 0.333333 63 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:11. [ 17:20:11 | 0% ] transition 1 / 432. [ 17:20:11 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:20:11 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:12 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:12 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:12 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:12 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:12 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:13 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:13 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:13 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:13. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:13. [ 17:20:13 | 0% ] processor 1 / 17. [ 17:20:13 | 6% ] processor 2 / 17. [ 17:20:13 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:20:13 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:20:13 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:13 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:13 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:14 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:14 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:14 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:14 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:14 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:14. Elapsed time: 1 s. q-pt 63: Head of Epsilon = 2.825751293997156E+000 -5.111151952408051E-018 q-pt 63: Epsilon(2,2) = 2.418416899563068E+000 -1.756650225492394E-018 q-pt 63: Head of Epsilon Inverse = 4.418986004576485E-001 -1.883198249523353E-018 q-pt 63: Epsilon Inverse(2,2) = 4.929091067098743E-001 -1.441554816455880E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:20:14. [ 17:20:14 | 0% ] column 1 / 157. [ 17:20:14 | 1% ] column 3 / 157, remaining: 0 s. [ 17:20:14 | 10% ] column 16 / 157, remaining: 0 s. [ 17:20:14 | 20% ] column 32 / 157, remaining: 0 s. [ 17:20:14 | 30% ] column 48 / 157, remaining: 0 s. [ 17:20:14 | 39% ] column 63 / 157, remaining: 0 s. [ 17:20:14 | 50% ] column 79 / 157, remaining: 0 s. [ 17:20:14 | 60% ] column 95 / 157, remaining: 0 s. [ 17:20:14 | 69% ] column 110 / 157, remaining: 0 s. [ 17:20:14 | 80% ] column 126 / 157, remaining: 0 s. [ 17:20:14 | 90% ] column 142 / 157, remaining: 0 s. [ 17:20:14 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:20:14. Elapsed time: 0 s. Ok ================================================================================ 17:20:14 Dealing with q = 0.166667 0.666667 0.500000 64 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 160 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:14. [ 17:20:14 | 0% ] transition 1 / 432. [ 17:20:14 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:14 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:14 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:14 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:14 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:15 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:15 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:15 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:15 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:15 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:16. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:16. [ 17:20:16 | 0% ] processor 1 / 17. [ 17:20:16 | 6% ] processor 2 / 17. [ 17:20:16 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:20:16 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:20:16 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:16 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:16 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:16 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:16 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:16 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:16 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:16 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:16. Elapsed time: 1 s. q-pt 64: Head of Epsilon = 2.557726576522182E+000 1.464000961557741E-018 q-pt 64: Epsilon(2,2) = 2.735952882325313E+000 -3.993498029295137E-018 q-pt 64: Head of Epsilon Inverse = 4.721379402739210E-001 -9.184044013781623E-019 q-pt 64: Epsilon Inverse(2,2) = 4.530237596871299E-001 -1.094383562527381E-018 Writing dielectric matrix to file Started writing matrix with 160 column(s) at 17:20:16. [ 17:20:16 | 0% ] column 1 / 160. [ 17:20:16 | 1% ] column 3 / 160, remaining: 0 s. [ 17:20:16 | 9% ] column 16 / 160, remaining: 0 s. [ 17:20:16 | 19% ] column 32 / 160, remaining: 0 s. [ 17:20:16 | 29% ] column 48 / 160, remaining: 0 s. [ 17:20:16 | 39% ] column 64 / 160, remaining: 0 s. [ 17:20:16 | 49% ] column 80 / 160, remaining: 0 s. [ 17:20:16 | 59% ] column 96 / 160, remaining: 0 s. [ 17:20:16 | 69% ] column 112 / 160, remaining: 0 s. [ 17:20:16 | 79% ] column 128 / 160, remaining: 0 s. [ 17:20:16 | 89% ] column 144 / 160, remaining: 0 s. [ 17:20:16 | 99% ] column 160 / 160, remaining: 0 s. Finished writing matrix at 17:20:16. Elapsed time: 0 s. Ok ================================================================================ 17:20:16 Dealing with q = 0.166667 0.666667 0.666667 65 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:16. [ 17:20:16 | 0% ] transition 1 / 432. [ 17:20:16 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:17 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:17 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:17 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:17 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:17 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:18 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:18 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:18 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:18 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:18. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:18. [ 17:20:18 | 0% ] processor 1 / 17. [ 17:20:18 | 6% ] processor 2 / 17. [ 17:20:18 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:18 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:20:19 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:19 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:19 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:19 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:19 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:19 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:19 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:19 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:19. Elapsed time: 1 s. q-pt 65: Head of Epsilon = 2.687002257311158E+000 -3.231766959564306E-018 q-pt 65: Epsilon(2,2) = 2.612611902113418E+000 -5.705064960736223E-019 q-pt 65: Head of Epsilon Inverse = 4.554595075224193E-001 1.096431694769712E-018 q-pt 65: Epsilon Inverse(2,2) = 4.697765386244325E-001 -1.242757638766806E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:20:19. [ 17:20:19 | 0% ] column 1 / 157. [ 17:20:19 | 1% ] column 3 / 157, remaining: 0 s. [ 17:20:19 | 10% ] column 16 / 157, remaining: 0 s. [ 17:20:19 | 20% ] column 32 / 157, remaining: 0 s. [ 17:20:19 | 30% ] column 48 / 157, remaining: 0 s. [ 17:20:19 | 39% ] column 63 / 157, remaining: 0 s. [ 17:20:19 | 50% ] column 79 / 157, remaining: 0 s. [ 17:20:19 | 60% ] column 95 / 157, remaining: 0 s. [ 17:20:19 | 69% ] column 110 / 157, remaining: 0 s. [ 17:20:19 | 80% ] column 126 / 157, remaining: 0 s. [ 17:20:19 | 90% ] column 142 / 157, remaining: 0 s. [ 17:20:19 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:20:19. Elapsed time: 0 s. Ok ================================================================================ 17:20:19 Dealing with q = 0.166667 0.666667 0.833333 66 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:19. [ 17:20:19 | 0% ] transition 1 / 432. [ 17:20:19 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:19 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:19 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:20 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:20 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:20 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:20 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:20 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:21 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:21 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:21. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:21. [ 17:20:21 | 0% ] processor 1 / 17. [ 17:20:21 | 6% ] processor 2 / 17. [ 17:20:21 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:21 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:21 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:21 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:21 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:21 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:21 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:21 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:22 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:22 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:22. Elapsed time: 1 s. q-pt 66: Head of Epsilon = 2.791811781881445E+000 -2.266361449360336E-018 q-pt 66: Epsilon(2,2) = 2.470203044603623E+000 2.358344285021106E-018 q-pt 66: Head of Epsilon Inverse = 4.436947172051647E-001 1.563086183749703E-018 q-pt 66: Epsilon Inverse(2,2) = 4.917326801881117E-001 1.408429751824373E-018 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:20:22. [ 17:20:22 | 0% ] column 1 / 155. [ 17:20:22 | 1% ] column 3 / 155, remaining: 0 s. [ 17:20:22 | 10% ] column 16 / 155, remaining: 0 s. [ 17:20:22 | 19% ] column 31 / 155, remaining: 0 s. [ 17:20:22 | 30% ] column 47 / 155, remaining: 0 s. [ 17:20:22 | 39% ] column 62 / 155, remaining: 0 s. [ 17:20:22 | 50% ] column 78 / 155, remaining: 0 s. [ 17:20:22 | 59% ] column 93 / 155, remaining: 0 s. [ 17:20:22 | 70% ] column 109 / 155, remaining: 0 s. [ 17:20:22 | 79% ] column 124 / 155, remaining: 0 s. [ 17:20:22 | 90% ] column 140 / 155, remaining: 0 s. [ 17:20:22 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:20:22. Elapsed time: 0 s. Ok ================================================================================ 17:20:22 Dealing with q = 0.166667 0.833333 0.000000 67 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 156 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:22. [ 17:20:22 | 0% ] transition 1 / 432. [ 17:20:22 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:22 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:22 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:22 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:22 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:23 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:23 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:23 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:23 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:23 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:23. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:23. [ 17:20:23 | 0% ] processor 1 / 17. [ 17:20:24 | 6% ] processor 2 / 17. [ 17:20:24 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:20:24 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:20:24 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:24 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:24 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:24 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:24 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:24 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:24 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:24 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:24. Elapsed time: 1 s. q-pt 67: Head of Epsilon = 3.418368845704387E+000 4.333493088717659E-018 q-pt 67: Epsilon(2,2) = 2.316961684477869E+000 1.767540914161977E-018 q-pt 67: Head of Epsilon Inverse = 3.409097556619091E-001 -7.285747918198338E-019 q-pt 67: Epsilon Inverse(2,2) = 4.981407884205065E-001 5.311905981891782E-019 Writing dielectric matrix to file Started writing matrix with 156 column(s) at 17:20:24. [ 17:20:24 | 0% ] column 1 / 156. [ 17:20:24 | 1% ] column 3 / 156, remaining: 0 s. [ 17:20:24 | 10% ] column 16 / 156, remaining: 0 s. [ 17:20:24 | 20% ] column 32 / 156, remaining: 0 s. [ 17:20:24 | 29% ] column 47 / 156, remaining: 0 s. [ 17:20:24 | 40% ] column 63 / 156, remaining: 0 s. [ 17:20:24 | 49% ] column 78 / 156, remaining: 0 s. [ 17:20:24 | 60% ] column 94 / 156, remaining: 0 s. [ 17:20:24 | 70% ] column 110 / 156, remaining: 0 s. [ 17:20:24 | 79% ] column 125 / 156, remaining: 0 s. [ 17:20:24 | 90% ] column 141 / 156, remaining: 0 s. [ 17:20:24 | 99% ] column 156 / 156, remaining: 0 s. Finished writing matrix at 17:20:24. Elapsed time: 0 s. Ok ================================================================================ 17:20:24 Dealing with q = 0.166667 0.833333 0.166667 68 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:24. [ 17:20:24 | 0% ] transition 1 / 432. [ 17:20:24 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:24 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:24 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:25 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:25 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:25 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:25 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:25 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:26 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:26 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:26. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:26. [ 17:20:26 | 0% ] processor 1 / 17. [ 17:20:26 | 6% ] processor 2 / 17. [ 17:20:26 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:26 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:26 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:26 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:26 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:26 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:26 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:27 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:27 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:27 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:27. Elapsed time: 1 s. q-pt 68: Head of Epsilon = 3.352808498621760E+000 6.101535666583536E-018 q-pt 68: Epsilon(2,2) = 2.486171837164491E+000 1.321009521845365E-018 q-pt 68: Head of Epsilon Inverse = 3.481447613111630E-001 -1.356334582001399E-018 q-pt 68: Epsilon Inverse(2,2) = 4.648126524710772E-001 9.603090626444040E-019 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:20:27. [ 17:20:27 | 0% ] column 1 / 155. [ 17:20:27 | 1% ] column 3 / 155, remaining: 0 s. [ 17:20:27 | 10% ] column 16 / 155, remaining: 0 s. [ 17:20:27 | 19% ] column 31 / 155, remaining: 0 s. [ 17:20:27 | 30% ] column 47 / 155, remaining: 0 s. [ 17:20:27 | 39% ] column 62 / 155, remaining: 0 s. [ 17:20:27 | 50% ] column 78 / 155, remaining: 0 s. [ 17:20:27 | 59% ] column 93 / 155, remaining: 0 s. [ 17:20:27 | 70% ] column 109 / 155, remaining: 0 s. [ 17:20:27 | 79% ] column 124 / 155, remaining: 0 s. [ 17:20:27 | 90% ] column 140 / 155, remaining: 0 s. [ 17:20:27 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:20:27. Elapsed time: 0 s. Ok ================================================================================ 17:20:27 Dealing with q = 0.166667 0.833333 0.333333 69 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:27. [ 17:20:27 | 0% ] transition 1 / 432. [ 17:20:27 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:20:27 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:27 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:27 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:27 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:28 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:28 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:28 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:28 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:28 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:29. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:29. [ 17:20:29 | 0% ] processor 1 / 17. [ 17:20:29 | 6% ] processor 2 / 17. [ 17:20:29 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:29 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:29 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:29 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:29 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:29 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:29 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:29 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:29 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:29 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:29. Elapsed time: 1 s. q-pt 69: Head of Epsilon = 3.169289155945989E+000 2.430321380967126E-018 q-pt 69: Epsilon(2,2) = 2.677200431946506E+000 7.148046306199122E-019 q-pt 69: Head of Epsilon Inverse = 3.681776891035709E-001 -6.968036693547415E-019 q-pt 69: Epsilon Inverse(2,2) = 4.319502837948097E-001 -2.307272259520042E-019 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:20:29. [ 17:20:29 | 0% ] column 1 / 157. [ 17:20:29 | 1% ] column 3 / 157, remaining: 0 s. [ 17:20:29 | 10% ] column 16 / 157, remaining: 0 s. [ 17:20:29 | 20% ] column 32 / 157, remaining: 0 s. [ 17:20:29 | 30% ] column 48 / 157, remaining: 0 s. [ 17:20:29 | 39% ] column 63 / 157, remaining: 0 s. [ 17:20:29 | 50% ] column 79 / 157, remaining: 0 s. [ 17:20:29 | 60% ] column 95 / 157, remaining: 0 s. [ 17:20:29 | 69% ] column 110 / 157, remaining: 0 s. [ 17:20:29 | 80% ] column 126 / 157, remaining: 0 s. [ 17:20:29 | 90% ] column 142 / 157, remaining: 0 s. [ 17:20:29 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:20:29. Elapsed time: 0 s. Ok ================================================================================ 17:20:29 Dealing with q = 0.166667 0.833333 0.500000 70 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 158 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:29. [ 17:20:29 | 0% ] transition 1 / 432. [ 17:20:29 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:29 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:30 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:30 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:30 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:30 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:30 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:30 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:31 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:31 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:31. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:31. [ 17:20:31 | 0% ] processor 1 / 17. [ 17:20:31 | 6% ] processor 2 / 17. [ 17:20:31 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:31 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:31 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:31 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:31 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:31 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:32 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:32 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:32 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:32 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:32. Elapsed time: 1 s. q-pt 70: Head of Epsilon = 2.891721552926214E+000 -1.786563593267609E-018 q-pt 70: Epsilon(2,2) = 2.946945229743780E+000 -8.128781531165246E-019 q-pt 70: Head of Epsilon Inverse = 4.003384896208866E-001 -1.453167443550864E-019 q-pt 70: Epsilon Inverse(2,2) = 3.950631438172170E-001 9.959070358424927E-019 Writing dielectric matrix to file Started writing matrix with 158 column(s) at 17:20:32. [ 17:20:32 | 0% ] column 1 / 158. [ 17:20:32 | 1% ] column 3 / 158, remaining: 0 s. [ 17:20:32 | 9% ] column 16 / 158, remaining: 0 s. [ 17:20:32 | 20% ] column 32 / 158, remaining: 0 s. [ 17:20:32 | 30% ] column 48 / 158, remaining: 0 s. [ 17:20:32 | 40% ] column 64 / 158, remaining: 0 s. [ 17:20:32 | 50% ] column 80 / 158, remaining: 0 s. [ 17:20:32 | 59% ] column 95 / 158, remaining: 0 s. [ 17:20:32 | 70% ] column 111 / 158, remaining: 0 s. [ 17:20:32 | 80% ] column 127 / 158, remaining: 0 s. [ 17:20:32 | 90% ] column 143 / 158, remaining: 0 s. Finished writing matrix at 17:20:32. Elapsed time: 0 s. Ok ================================================================================ 17:20:32 Dealing with q = 0.166667 0.833333 0.666667 71 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:32. [ 17:20:32 | 0% ] transition 1 / 432. [ 17:20:32 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:20:32 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:32 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:20:32 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:33 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:33 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:33 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:33 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:33 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:34 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:34. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:34. [ 17:20:34 | 0% ] processor 1 / 17. [ 17:20:34 | 6% ] processor 2 / 17. [ 17:20:34 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:34 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:34 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:34 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:34 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:34 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:34 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:34 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:34 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:34 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:34. Elapsed time: 1 s. q-pt 71: Head of Epsilon = 3.120630047404974E+000 5.771261417916235E-018 q-pt 71: Epsilon(2,2) = 2.730509248067245E+000 -2.445486207333434E-019 q-pt 71: Head of Epsilon Inverse = 3.716072580630408E-001 -1.275051970956821E-018 q-pt 71: Epsilon Inverse(2,2) = 4.252350720857725E-001 8.187996587201509E-019 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:20:34. [ 17:20:34 | 0% ] column 1 / 157. [ 17:20:34 | 1% ] column 3 / 157, remaining: 0 s. [ 17:20:34 | 10% ] column 16 / 157, remaining: 0 s. [ 17:20:34 | 20% ] column 32 / 157, remaining: 0 s. [ 17:20:34 | 30% ] column 48 / 157, remaining: 0 s. [ 17:20:34 | 39% ] column 63 / 157, remaining: 0 s. [ 17:20:34 | 50% ] column 79 / 157, remaining: 0 s. [ 17:20:34 | 60% ] column 95 / 157, remaining: 0 s. [ 17:20:34 | 69% ] column 110 / 157, remaining: 0 s. [ 17:20:34 | 80% ] column 126 / 157, remaining: 0 s. [ 17:20:34 | 90% ] column 142 / 157, remaining: 0 s. [ 17:20:34 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:20:34. Elapsed time: 0 s. Ok ================================================================================ 17:20:34 Dealing with q = 0.166667 0.833333 0.833333 72 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:34. [ 17:20:34 | 0% ] transition 1 / 432. [ 17:20:34 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:20:35 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:35 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:20:35 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:35 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:35 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:36 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:36 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:36 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:36 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:36. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:36. [ 17:20:36 | 0% ] processor 1 / 17. [ 17:20:36 | 6% ] processor 2 / 17. [ 17:20:36 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:36 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:37 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:20:37 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:37 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:37 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:37 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:37 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:37 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:37 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:37. Elapsed time: 1 s. q-pt 72: Head of Epsilon = 3.323045144756192E+000 6.408545640587794E-018 q-pt 72: Epsilon(2,2) = 2.532850820030577E+000 1.210827217191691E-018 q-pt 72: Head of Epsilon Inverse = 3.497115427931351E-001 -8.601688243809187E-019 q-pt 72: Epsilon Inverse(2,2) = 4.573428146791694E-001 -1.764143432742389E-018 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:20:37. [ 17:20:37 | 0% ] column 1 / 155. [ 17:20:37 | 1% ] column 3 / 155, remaining: 0 s. [ 17:20:37 | 10% ] column 16 / 155, remaining: 0 s. [ 17:20:37 | 19% ] column 31 / 155, remaining: 0 s. [ 17:20:37 | 30% ] column 47 / 155, remaining: 0 s. [ 17:20:37 | 39% ] column 62 / 155, remaining: 0 s. [ 17:20:37 | 50% ] column 78 / 155, remaining: 0 s. [ 17:20:37 | 59% ] column 93 / 155, remaining: 0 s. [ 17:20:37 | 70% ] column 109 / 155, remaining: 0 s. [ 17:20:37 | 79% ] column 124 / 155, remaining: 0 s. [ 17:20:37 | 90% ] column 140 / 155, remaining: 0 s. [ 17:20:37 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:20:37. Elapsed time: 0 s. Ok ================================================================================ 17:20:37 Dealing with q = 0.333333 0.000000 0.000000 73 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:37. [ 17:20:37 | 0% ] transition 1 / 432. [ 17:20:37 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:37 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:37 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:38 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:38 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:38 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:38 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:38 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:38 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:39 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:39. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:39. [ 17:20:39 | 0% ] processor 1 / 17. [ 17:20:39 | 6% ] processor 2 / 17. [ 17:20:39 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:20:39 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:39 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:39 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:39 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:39 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:39 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:39 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:40 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:40 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:40. Elapsed time: 1 s. q-pt 73: Head of Epsilon = 2.638114419346357E+000 1.685594531694155E-018 q-pt 73: Epsilon(2,2) = 2.228037226275708E+000 -3.583345332143067E-019 q-pt 73: Head of Epsilon Inverse = 4.764495148732468E-001 -1.757939488615314E-018 q-pt 73: Epsilon Inverse(2,2) = 5.454852805307614E-001 1.678733079949958E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:20:40. [ 17:20:40 | 0% ] column 1 / 152. [ 17:20:40 | 1% ] column 3 / 152, remaining: 4 s. [ 17:20:40 | 10% ] column 16 / 152, remaining: 1 s. [ 17:20:40 | 20% ] column 31 / 152, remaining: 1 s. [ 17:20:40 | 30% ] column 46 / 152, remaining: 0 s. [ 17:20:40 | 39% ] column 61 / 152, remaining: 0 s. [ 17:20:40 | 49% ] column 76 / 152, remaining: 0 s. [ 17:20:40 | 60% ] column 92 / 152, remaining: 0 s. [ 17:20:40 | 70% ] column 107 / 152, remaining: 0 s. [ 17:20:40 | 80% ] column 122 / 152, remaining: 0 s. [ 17:20:40 | 89% ] column 137 / 152, remaining: 0 s. [ 17:20:40 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:20:40. Elapsed time: 0 s. Ok ================================================================================ 17:20:40 Dealing with q = 0.333333 0.000000 0.166667 74 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:40. [ 17:20:40 | 0% ] transition 1 / 432. [ 17:20:40 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:40 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:40 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:40 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:41 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:41 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:41 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:41 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:41 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:41 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:42. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:42. [ 17:20:42 | 0% ] processor 1 / 17. [ 17:20:42 | 6% ] processor 2 / 17. [ 17:20:42 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:20:42 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:42 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:20:42 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:20:42 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:42 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:42 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:42 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:42 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:42 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:42. Elapsed time: 1 s. q-pt 74: Head of Epsilon = 2.581872649256480E+000 -1.072736296590056E-018 q-pt 74: Epsilon(2,2) = 2.357043766496200E+000 -2.264383041084845E-018 q-pt 74: Head of Epsilon Inverse = 4.826863267910416E-001 -3.810432483062064E-018 q-pt 74: Epsilon Inverse(2,2) = 5.208892283006142E-001 2.060889170558819E-021 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:20:42. [ 17:20:42 | 0% ] column 1 / 157. [ 17:20:42 | 1% ] column 3 / 157, remaining: 0 s. [ 17:20:42 | 10% ] column 16 / 157, remaining: 0 s. [ 17:20:42 | 20% ] column 32 / 157, remaining: 0 s. [ 17:20:42 | 30% ] column 48 / 157, remaining: 0 s. [ 17:20:42 | 39% ] column 63 / 157, remaining: 0 s. [ 17:20:42 | 50% ] column 79 / 157, remaining: 0 s. [ 17:20:42 | 60% ] column 95 / 157, remaining: 0 s. [ 17:20:42 | 69% ] column 110 / 157, remaining: 0 s. [ 17:20:42 | 80% ] column 126 / 157, remaining: 0 s. [ 17:20:42 | 90% ] column 142 / 157, remaining: 0 s. [ 17:20:42 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:20:42. Elapsed time: 0 s. Ok ================================================================================ 17:20:42 Dealing with q = 0.333333 0.000000 0.333333 75 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:42. [ 17:20:42 | 0% ] transition 1 / 432. [ 17:20:42 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:20:43 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:43 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:43 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:43 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:43 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:44 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:44 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:44 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:44 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:44. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:44. [ 17:20:44 | 0% ] processor 1 / 17. [ 17:20:44 | 6% ] processor 2 / 17. [ 17:20:44 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:44 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:45 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:45 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:45 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:45 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:45 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:45 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:45 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:45 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:45. Elapsed time: 1 s. q-pt 75: Head of Epsilon = 2.497204625705265E+000 -2.401200938663398E-018 q-pt 75: Epsilon(2,2) = 2.474969341149014E+000 -7.344551417625502E-019 q-pt 75: Head of Epsilon Inverse = 4.925422814794509E-001 2.436996744615678E-018 q-pt 75: Epsilon Inverse(2,2) = 5.007587865401384E-001 2.445583288277525E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:20:45. [ 17:20:45 | 0% ] column 1 / 152. [ 17:20:45 | 1% ] column 3 / 152, remaining: 0 s. [ 17:20:45 | 10% ] column 16 / 152, remaining: 0 s. [ 17:20:45 | 20% ] column 31 / 152, remaining: 0 s. [ 17:20:45 | 30% ] column 46 / 152, remaining: 0 s. [ 17:20:45 | 39% ] column 61 / 152, remaining: 0 s. [ 17:20:45 | 49% ] column 76 / 152, remaining: 0 s. [ 17:20:45 | 60% ] column 92 / 152, remaining: 0 s. [ 17:20:45 | 70% ] column 107 / 152, remaining: 0 s. [ 17:20:45 | 80% ] column 122 / 152, remaining: 0 s. [ 17:20:45 | 89% ] column 137 / 152, remaining: 0 s. [ 17:20:45 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:20:45. Elapsed time: 0 s. Ok ================================================================================ 17:20:45 Dealing with q = 0.333333 0.000000 0.500000 76 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:45. [ 17:20:45 | 0% ] transition 1 / 432. [ 17:20:45 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:45 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:45 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:46 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:46 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:46 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:46 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:46 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:47 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:47 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:47. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:47. [ 17:20:47 | 0% ] processor 1 / 17. [ 17:20:47 | 6% ] processor 2 / 17. [ 17:20:47 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:47 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:47 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:20:47 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:47 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:47 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:47 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:48 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:48 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:48 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:48. Elapsed time: 1 s. q-pt 76: Head of Epsilon = 2.570944026788291E+000 3.980033585910094E-019 q-pt 76: Epsilon(2,2) = 2.393846014814417E+000 1.057175189429175E-019 q-pt 76: Head of Epsilon Inverse = 4.861641398141240E-001 -2.421663954287454E-018 q-pt 76: Epsilon Inverse(2,2) = 5.062778667478951E-001 7.438304479612216E-019 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:20:48. [ 17:20:48 | 0% ] column 1 / 152. [ 17:20:48 | 1% ] column 3 / 152, remaining: 0 s. [ 17:20:48 | 10% ] column 16 / 152, remaining: 0 s. [ 17:20:48 | 20% ] column 31 / 152, remaining: 0 s. [ 17:20:48 | 30% ] column 46 / 152, remaining: 0 s. [ 17:20:48 | 39% ] column 61 / 152, remaining: 0 s. [ 17:20:48 | 49% ] column 76 / 152, remaining: 0 s. [ 17:20:48 | 60% ] column 92 / 152, remaining: 0 s. [ 17:20:48 | 70% ] column 107 / 152, remaining: 0 s. [ 17:20:48 | 80% ] column 122 / 152, remaining: 0 s. [ 17:20:48 | 89% ] column 137 / 152, remaining: 0 s. [ 17:20:48 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:20:48. Elapsed time: 0 s. Ok ================================================================================ 17:20:48 Dealing with q = 0.333333 0.000000 0.666667 77 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:48. [ 17:20:48 | 0% ] transition 1 / 432. [ 17:20:48 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:48 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:48 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:20:48 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:49 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:49 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:49 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:49 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:49 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:49 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:50. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:50. [ 17:20:50 | 0% ] processor 1 / 17. [ 17:20:50 | 6% ] processor 2 / 17. [ 17:20:50 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:20:50 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:20:50 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:50 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:50 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:50 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:50 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:50 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:50 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:50 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:50. Elapsed time: 1 s. q-pt 77: Head of Epsilon = 2.634187957183722E+000 -3.182158028522445E-018 q-pt 77: Epsilon(2,2) = 2.280384277366363E+000 -4.939930033609436E-018 q-pt 77: Head of Epsilon Inverse = 4.774630979041418E-001 2.812196131550510E-018 q-pt 77: Epsilon Inverse(2,2) = 5.237923485910866E-001 3.948633528933211E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:20:51. [ 17:20:51 | 0% ] column 1 / 152. [ 17:20:51 | 1% ] column 3 / 152, remaining: 0 s. [ 17:20:51 | 10% ] column 16 / 152, remaining: 0 s. [ 17:20:51 | 20% ] column 31 / 152, remaining: 0 s. [ 17:20:51 | 30% ] column 46 / 152, remaining: 0 s. [ 17:20:51 | 39% ] column 61 / 152, remaining: 0 s. [ 17:20:51 | 49% ] column 76 / 152, remaining: 0 s. [ 17:20:51 | 60% ] column 92 / 152, remaining: 0 s. [ 17:20:51 | 70% ] column 107 / 152, remaining: 0 s. [ 17:20:51 | 80% ] column 122 / 152, remaining: 0 s. [ 17:20:51 | 89% ] column 137 / 152, remaining: 0 s. [ 17:20:51 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:20:51. Elapsed time: 0 s. Ok ================================================================================ 17:20:51 Dealing with q = 0.333333 0.000000 0.833333 78 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:51. [ 17:20:51 | 0% ] transition 1 / 432. [ 17:20:51 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:51 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:51 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:51 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:51 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:52 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:52 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:52 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:52 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:52 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:52. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:52. [ 17:20:52 | 0% ] processor 1 / 17. [ 17:20:53 | 6% ] processor 2 / 17. [ 17:20:53 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:53 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:53 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:20:53 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:53 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:53 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:53 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:53 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:53 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:53 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:53. Elapsed time: 1 s. q-pt 78: Head of Epsilon = 2.657125654298217E+000 3.632769815226463E-018 q-pt 78: Epsilon(2,2) = 2.163591892208177E+000 -7.564389830722936E-019 q-pt 78: Head of Epsilon Inverse = 4.745432009837381E-001 1.815381818787368E-018 q-pt 78: Epsilon Inverse(2,2) = 5.449577113061964E-001 -1.078955738217238E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:20:53. [ 17:20:53 | 0% ] column 1 / 157. [ 17:20:53 | 1% ] column 3 / 157, remaining: 0 s. [ 17:20:53 | 10% ] column 16 / 157, remaining: 0 s. [ 17:20:53 | 20% ] column 32 / 157, remaining: 0 s. [ 17:20:53 | 30% ] column 48 / 157, remaining: 0 s. [ 17:20:53 | 39% ] column 63 / 157, remaining: 0 s. [ 17:20:53 | 50% ] column 79 / 157, remaining: 0 s. [ 17:20:53 | 60% ] column 95 / 157, remaining: 0 s. [ 17:20:53 | 69% ] column 110 / 157, remaining: 0 s. [ 17:20:53 | 80% ] column 126 / 157, remaining: 0 s. [ 17:20:53 | 90% ] column 142 / 157, remaining: 0 s. [ 17:20:53 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:20:53. Elapsed time: 0 s. Ok ================================================================================ 17:20:53 Dealing with q = 0.333333 0.166667 0.000000 79 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 153 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:53. [ 17:20:53 | 0% ] transition 1 / 432. [ 17:20:53 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:53 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:54 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:54 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:54 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:54 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:54 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:54 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:55 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:55 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:55. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:55. [ 17:20:55 | 0% ] processor 1 / 17. [ 17:20:55 | 6% ] processor 2 / 17. [ 17:20:55 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:55 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:20:55 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:20:55 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:55 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:55 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:55 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:56 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:56 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:56 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:56. Elapsed time: 1 s. q-pt 79: Head of Epsilon = 2.344530856401353E+000 -2.903646875966686E-018 q-pt 79: Epsilon(2,2) = 2.065608700052461E+000 4.371146931331638E-019 q-pt 79: Head of Epsilon Inverse = 5.463409449307604E-001 1.991573697123745E-018 q-pt 79: Epsilon Inverse(2,2) = 5.997644048063018E-001 -1.713891404664269E-018 Writing dielectric matrix to file Started writing matrix with 153 column(s) at 17:20:56. [ 17:20:56 | 0% ] column 1 / 153. [ 17:20:56 | 1% ] column 3 / 153, remaining: 0 s. [ 17:20:56 | 10% ] column 16 / 153, remaining: 0 s. [ 17:20:56 | 20% ] column 31 / 153, remaining: 0 s. [ 17:20:56 | 29% ] column 46 / 153, remaining: 0 s. [ 17:20:56 | 40% ] column 62 / 153, remaining: 0 s. [ 17:20:56 | 50% ] column 77 / 153, remaining: 0 s. [ 17:20:56 | 59% ] column 92 / 153, remaining: 0 s. [ 17:20:56 | 70% ] column 108 / 153, remaining: 0 s. [ 17:20:56 | 80% ] column 123 / 153, remaining: 0 s. [ 17:20:56 | 90% ] column 138 / 153, remaining: 0 s. Finished writing matrix at 17:20:56. Elapsed time: 0 s. Ok ================================================================================ 17:20:56 Dealing with q = 0.333333 0.166667 0.166667 80 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:56. [ 17:20:56 | 0% ] transition 1 / 432. [ 17:20:56 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:56 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:20:56 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:20:56 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:57 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:57 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:57 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:20:57 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:20:57 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:20:57 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:20:58. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:20:58. [ 17:20:58 | 0% ] processor 1 / 17. [ 17:20:58 | 6% ] processor 2 / 17. [ 17:20:58 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:20:58 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:20:58 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:20:58 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:20:58 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:20:58 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:20:58 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:20:58 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:20:58 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:20:58 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:20:58. Elapsed time: 1 s. q-pt 80: Head of Epsilon = 2.304201928346584E+000 -1.810816944609004E-020 q-pt 80: Epsilon(2,2) = 2.161725065698205E+000 -7.607593433708399E-019 q-pt 80: Head of Epsilon Inverse = 5.523334138464323E-001 -1.857711902601056E-019 q-pt 80: Epsilon Inverse(2,2) = 5.790452058210922E-001 5.326648426155896E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:20:58. [ 17:20:58 | 0% ] column 1 / 149. [ 17:20:58 | 1% ] column 3 / 149, remaining: 0 s. [ 17:20:58 | 9% ] column 15 / 149, remaining: 0 s. [ 17:20:58 | 19% ] column 30 / 149, remaining: 0 s. [ 17:20:58 | 30% ] column 45 / 149, remaining: 0 s. [ 17:20:58 | 40% ] column 60 / 149, remaining: 0 s. [ 17:20:58 | 50% ] column 75 / 149, remaining: 0 s. [ 17:20:58 | 60% ] column 90 / 149, remaining: 0 s. [ 17:20:58 | 70% ] column 105 / 149, remaining: 0 s. [ 17:20:58 | 80% ] column 120 / 149, remaining: 0 s. [ 17:20:58 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:20:58. Elapsed time: 0 s. Ok ================================================================================ 17:20:58 Dealing with q = 0.333333 0.166667 0.333333 81 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:20:58. [ 17:20:58 | 0% ] transition 1 / 432. [ 17:20:58 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:20:59 | 10% ] transition 44 / 432, remaining: 1 s. [ 17:20:59 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:20:59 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:20:59 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:20:59 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:20:59 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:00 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:00 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:00 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:00. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:00. [ 17:21:00 | 0% ] processor 1 / 17. [ 17:21:00 | 6% ] processor 2 / 17. [ 17:21:00 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:00 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:01 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:21:01 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:01 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:01 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:01 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:01 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:01 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:01 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:01. Elapsed time: 1 s. q-pt 81: Head of Epsilon = 2.243775983356130E+000 -4.826699637918089E-019 q-pt 81: Epsilon(2,2) = 2.245089049063698E+000 -1.486474138677733E-019 q-pt 81: Head of Epsilon Inverse = 5.614979045308179E-001 2.941760094122894E-018 q-pt 81: Epsilon Inverse(2,2) = 5.627778644474536E-001 2.080894947340091E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:21:01. [ 17:21:01 | 0% ] column 1 / 149. [ 17:21:01 | 1% ] column 3 / 149, remaining: 0 s. [ 17:21:01 | 9% ] column 15 / 149, remaining: 0 s. [ 17:21:01 | 19% ] column 30 / 149, remaining: 0 s. [ 17:21:01 | 30% ] column 45 / 149, remaining: 0 s. [ 17:21:01 | 40% ] column 60 / 149, remaining: 0 s. [ 17:21:01 | 50% ] column 75 / 149, remaining: 0 s. [ 17:21:01 | 60% ] column 90 / 149, remaining: 0 s. [ 17:21:01 | 70% ] column 105 / 149, remaining: 0 s. [ 17:21:01 | 80% ] column 120 / 149, remaining: 0 s. [ 17:21:01 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:21:01. Elapsed time: 0 s. Ok ================================================================================ 17:21:01 Dealing with q = 0.333333 0.166667 0.500000 82 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 148 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:01. [ 17:21:01 | 0% ] transition 1 / 432. [ 17:21:01 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:21:01 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:01 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:02 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:02 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:02 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:02 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:02 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:02 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:03 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:03. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:03. [ 17:21:03 | 0% ] processor 1 / 17. [ 17:21:03 | 6% ] processor 2 / 17. [ 17:21:03 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:03 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:03 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:03 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:03 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:03 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:03 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:03 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:03 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:03 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:04. Elapsed time: 1 s. q-pt 82: Head of Epsilon = 2.309139293205424E+000 -1.392261149723338E-018 q-pt 82: Epsilon(2,2) = 2.168358184266851E+000 1.437612216884115E-018 q-pt 82: Head of Epsilon Inverse = 5.514542235491697E-001 1.705914280088807E-018 q-pt 82: Epsilon Inverse(2,2) = 5.736786417147255E-001 5.025819190637863E-018 Writing dielectric matrix to file Started writing matrix with 148 column(s) at 17:21:04. [ 17:21:04 | 0% ] column 1 / 148. [ 17:21:04 | 1% ] column 3 / 148, remaining: 0 s. [ 17:21:04 | 9% ] column 15 / 148, remaining: 0 s. [ 17:21:04 | 20% ] column 30 / 148, remaining: 0 s. [ 17:21:04 | 30% ] column 45 / 148, remaining: 0 s. [ 17:21:04 | 40% ] column 60 / 148, remaining: 0 s. [ 17:21:04 | 50% ] column 75 / 148, remaining: 0 s. [ 17:21:04 | 59% ] column 89 / 148, remaining: 0 s. [ 17:21:04 | 70% ] column 104 / 148, remaining: 0 s. [ 17:21:04 | 80% ] column 119 / 148, remaining: 0 s. [ 17:21:04 | 90% ] column 134 / 148, remaining: 0 s. Finished writing matrix at 17:21:04. Elapsed time: 0 s. Ok ================================================================================ 17:21:04 Dealing with q = 0.333333 0.166667 0.666667 83 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:04. [ 17:21:04 | 0% ] transition 1 / 432. [ 17:21:04 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:21:04 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:04 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:21:04 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:04 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:04 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:05 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:05 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:05 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:05 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:05. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:05. [ 17:21:05 | 0% ] processor 1 / 17. [ 17:21:05 | 6% ] processor 2 / 17. [ 17:21:05 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:06 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:06 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:06 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:06 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:06 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:06 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:06 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:06 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:06 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:06. Elapsed time: 1 s. q-pt 83: Head of Epsilon = 2.348500093230072E+000 -1.513434399260108E-019 q-pt 83: Epsilon(2,2) = 2.082983052144464E+000 1.374775560878186E-018 q-pt 83: Head of Epsilon Inverse = 5.452192391765659E-001 -1.480278148566064E-018 q-pt 83: Epsilon Inverse(2,2) = 5.890156835745146E-001 -2.975315774355945E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:21:06. [ 17:21:06 | 0% ] column 1 / 149. [ 17:21:06 | 1% ] column 3 / 149, remaining: 0 s. [ 17:21:06 | 9% ] column 15 / 149, remaining: 0 s. [ 17:21:06 | 19% ] column 30 / 149, remaining: 0 s. [ 17:21:06 | 30% ] column 45 / 149, remaining: 0 s. [ 17:21:06 | 40% ] column 60 / 149, remaining: 0 s. [ 17:21:06 | 50% ] column 75 / 149, remaining: 0 s. [ 17:21:06 | 60% ] column 90 / 149, remaining: 0 s. [ 17:21:06 | 70% ] column 105 / 149, remaining: 0 s. [ 17:21:06 | 80% ] column 120 / 149, remaining: 0 s. [ 17:21:06 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:21:06. Elapsed time: 0 s. Ok ================================================================================ 17:21:06 Dealing with q = 0.333333 0.166667 0.833333 84 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:06. [ 17:21:06 | 0% ] transition 1 / 432. [ 17:21:06 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:21:06 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:06 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:07 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:07 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:07 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:07 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:07 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:08 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:08 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:08. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:08. [ 17:21:08 | 0% ] processor 1 / 17. [ 17:21:08 | 6% ] processor 2 / 17. [ 17:21:08 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:08 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:08 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:08 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:08 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:08 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:08 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:08 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:08 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:09 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:09. Elapsed time: 1 s. q-pt 84: Head of Epsilon = 2.360248676993531E+000 -5.230793731832991E-018 q-pt 84: Epsilon(2,2) = 1.992300938375168E+000 -8.146130499922190E-019 q-pt 84: Head of Epsilon Inverse = 5.437040579649104E-001 4.556850168165628E-018 q-pt 84: Epsilon Inverse(2,2) = 6.072725942761442E-001 -3.864531898437314E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:21:09. [ 17:21:09 | 0% ] column 1 / 149. [ 17:21:09 | 1% ] column 3 / 149, remaining: 0 s. [ 17:21:09 | 9% ] column 15 / 149, remaining: 0 s. [ 17:21:09 | 19% ] column 30 / 149, remaining: 0 s. [ 17:21:09 | 30% ] column 45 / 149, remaining: 0 s. [ 17:21:09 | 40% ] column 60 / 149, remaining: 0 s. [ 17:21:09 | 50% ] column 75 / 149, remaining: 0 s. [ 17:21:09 | 60% ] column 90 / 149, remaining: 0 s. [ 17:21:09 | 70% ] column 105 / 149, remaining: 0 s. [ 17:21:09 | 80% ] column 120 / 149, remaining: 0 s. [ 17:21:09 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:21:09. Elapsed time: 0 s. Ok ================================================================================ 17:21:09 Dealing with q = 0.333333 0.333333 0.000000 85 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 138 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:09. [ 17:21:09 | 0% ] transition 1 / 432. [ 17:21:09 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:21:09 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:09 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:09 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:09 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:09 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:10 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:10 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:10 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:10 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:10. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:10. [ 17:21:10 | 0% ] processor 1 / 17. [ 17:21:10 | 6% ] processor 2 / 17. [ 17:21:10 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:11 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:11 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:21:11 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:11 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:11 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:11 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:11 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:11 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:11 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:11. Elapsed time: 1 s. q-pt 85: Head of Epsilon = 1.937600955584326E+000 -1.106796555162281E-018 q-pt 85: Epsilon(2,2) = 1.658620444882573E+000 -3.820638193648266E-019 q-pt 85: Head of Epsilon Inverse = 6.387761176534218E-001 -2.442470759510682E-018 q-pt 85: Epsilon Inverse(2,2) = 6.828465744006231E-001 -6.548944750559380E-019 Writing dielectric matrix to file Started writing matrix with 138 column(s) at 17:21:11. [ 17:21:11 | 0% ] column 1 / 138. [ 17:21:11 | 1% ] column 3 / 138, remaining: 0 s. [ 17:21:11 | 9% ] column 14 / 138, remaining: 0 s. [ 17:21:11 | 20% ] column 28 / 138, remaining: 0 s. [ 17:21:11 | 30% ] column 42 / 138, remaining: 0 s. [ 17:21:11 | 40% ] column 56 / 138, remaining: 0 s. [ 17:21:11 | 50% ] column 70 / 138, remaining: 0 s. [ 17:21:11 | 59% ] column 83 / 138, remaining: 0 s. [ 17:21:11 | 70% ] column 97 / 138, remaining: 0 s. [ 17:21:11 | 80% ] column 111 / 138, remaining: 0 s. [ 17:21:11 | 90% ] column 125 / 138, remaining: 0 s. Finished writing matrix at 17:21:11. Elapsed time: 0 s. Ok ================================================================================ 17:21:11 Dealing with q = 0.333333 0.333333 0.166667 86 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 138 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:11. [ 17:21:11 | 0% ] transition 1 / 432. [ 17:21:11 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:21:11 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:11 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:12 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:12 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:12 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:12 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:12 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:13 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:13 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:13. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:13. [ 17:21:13 | 0% ] processor 1 / 17. [ 17:21:13 | 6% ] processor 2 / 17. [ 17:21:13 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:13 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:13 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:13 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:13 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:13 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:13 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:13 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:14 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:14 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:14. Elapsed time: 1 s. q-pt 86: Head of Epsilon = 1.913716235246769E+000 -5.866799456632286E-019 q-pt 86: Epsilon(2,2) = 1.658739211331717E+000 -2.834699946153781E-019 q-pt 86: Head of Epsilon Inverse = 6.440075585721279E-001 -5.979296001732736E-019 q-pt 86: Epsilon Inverse(2,2) = 6.831825602494724E-001 5.214165164360505E-019 Writing dielectric matrix to file Started writing matrix with 138 column(s) at 17:21:14. [ 17:21:14 | 0% ] column 1 / 138. [ 17:21:14 | 1% ] column 3 / 138, remaining: 0 s. [ 17:21:14 | 9% ] column 14 / 138, remaining: 0 s. [ 17:21:14 | 20% ] column 28 / 138, remaining: 0 s. [ 17:21:14 | 30% ] column 42 / 138, remaining: 0 s. [ 17:21:14 | 40% ] column 56 / 138, remaining: 0 s. [ 17:21:14 | 50% ] column 70 / 138, remaining: 0 s. [ 17:21:14 | 59% ] column 83 / 138, remaining: 0 s. [ 17:21:14 | 70% ] column 97 / 138, remaining: 0 s. [ 17:21:14 | 80% ] column 111 / 138, remaining: 0 s. [ 17:21:14 | 90% ] column 125 / 138, remaining: 0 s. Finished writing matrix at 17:21:14. Elapsed time: 0 s. Ok ================================================================================ 17:21:14 Dealing with q = 0.333333 0.333333 0.333333 87 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 138 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:14. [ 17:21:14 | 0% ] transition 1 / 432. [ 17:21:14 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:21:14 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:14 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:14 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:14 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:14 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:15 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:15 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:15 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:15 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:15. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:16. [ 17:21:16 | 0% ] processor 1 / 17. [ 17:21:16 | 6% ] processor 2 / 17. [ 17:21:16 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:16 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:21:16 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:16 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:16 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:16 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:16 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:16 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:16 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:16 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:16. Elapsed time: 1 s. q-pt 87: Head of Epsilon = 1.877821790970635E+000 1.473564226676609E-018 q-pt 87: Epsilon(2,2) = 1.651910983771625E+000 -5.837487280288163E-019 q-pt 87: Head of Epsilon Inverse = 6.518980736576123E-001 -1.533967738340447E-018 q-pt 87: Epsilon Inverse(2,2) = 6.859689632987601E-001 -4.456355663931902E-019 Writing dielectric matrix to file Started writing matrix with 138 column(s) at 17:21:16. [ 17:21:16 | 0% ] column 1 / 138. [ 17:21:16 | 1% ] column 3 / 138, remaining: 0 s. [ 17:21:16 | 9% ] column 14 / 138, remaining: 0 s. [ 17:21:16 | 20% ] column 28 / 138, remaining: 0 s. [ 17:21:16 | 30% ] column 42 / 138, remaining: 0 s. [ 17:21:16 | 40% ] column 56 / 138, remaining: 0 s. [ 17:21:16 | 50% ] column 70 / 138, remaining: 0 s. [ 17:21:16 | 59% ] column 83 / 138, remaining: 0 s. [ 17:21:16 | 70% ] column 97 / 138, remaining: 0 s. [ 17:21:16 | 80% ] column 111 / 138, remaining: 0 s. [ 17:21:16 | 90% ] column 125 / 138, remaining: 0 s. Finished writing matrix at 17:21:16. Elapsed time: 0 s. Ok ================================================================================ 17:21:16 Dealing with q = 0.333333 0.333333 0.500000 88 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 138 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:16. [ 17:21:16 | 0% ] transition 1 / 432. [ 17:21:16 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:21:17 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:17 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:17 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:17 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:17 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:17 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:18 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:18 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:18 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:18. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:18. [ 17:21:18 | 0% ] processor 1 / 17. [ 17:21:18 | 6% ] processor 2 / 17. [ 17:21:18 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:18 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:19 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:21:19 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:21:19 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:19 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:19 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:19 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:19 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:19 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:19. Elapsed time: 1 s. q-pt 88: Head of Epsilon = 1.920793944787327E+000 -1.021033724665609E-018 q-pt 88: Epsilon(2,2) = 1.832268364484161E+000 -5.411372892338439E-019 q-pt 88: Head of Epsilon Inverse = 6.423893038117690E-001 4.276987174922905E-018 q-pt 88: Epsilon Inverse(2,2) = 6.622835383489155E-001 -1.345645813298917E-019 Writing dielectric matrix to file Started writing matrix with 138 column(s) at 17:21:19. [ 17:21:19 | 0% ] column 1 / 138. [ 17:21:19 | 1% ] column 3 / 138, remaining: 0 s. [ 17:21:19 | 9% ] column 14 / 138, remaining: 0 s. [ 17:21:19 | 20% ] column 28 / 138, remaining: 0 s. [ 17:21:19 | 30% ] column 42 / 138, remaining: 0 s. [ 17:21:19 | 40% ] column 56 / 138, remaining: 0 s. [ 17:21:19 | 50% ] column 70 / 138, remaining: 0 s. [ 17:21:19 | 59% ] column 83 / 138, remaining: 0 s. [ 17:21:19 | 70% ] column 97 / 138, remaining: 0 s. [ 17:21:19 | 80% ] column 111 / 138, remaining: 0 s. [ 17:21:19 | 90% ] column 125 / 138, remaining: 0 s. Finished writing matrix at 17:21:19. Elapsed time: 0 s. Ok ================================================================================ 17:21:19 Dealing with q = 0.333333 0.333333 0.666667 89 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 138 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:19. [ 17:21:19 | 0% ] transition 1 / 432. [ 17:21:19 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:21:19 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:19 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:20 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:20 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:20 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:20 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:20 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:20 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:21 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:21. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:21. [ 17:21:21 | 0% ] processor 1 / 17. [ 17:21:21 | 6% ] processor 2 / 17. [ 17:21:21 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:21:21 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:21:21 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:21 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:21 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:21 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:21 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:21 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:21 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:22 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:22. Elapsed time: 1 s. q-pt 89: Head of Epsilon = 1.941963906907681E+000 2.326981610119635E-018 q-pt 89: Epsilon(2,2) = 1.639853092840050E+000 2.744298071599570E-019 q-pt 89: Head of Epsilon Inverse = 6.375750269302846E-001 3.546978302935545E-019 q-pt 89: Epsilon Inverse(2,2) = 6.888645599764924E-001 9.712853274375900E-020 Writing dielectric matrix to file Started writing matrix with 138 column(s) at 17:21:22. [ 17:21:22 | 0% ] column 1 / 138. [ 17:21:22 | 1% ] column 3 / 138, remaining: 0 s. [ 17:21:22 | 9% ] column 14 / 138, remaining: 0 s. [ 17:21:22 | 20% ] column 28 / 138, remaining: 0 s. [ 17:21:22 | 30% ] column 42 / 138, remaining: 0 s. [ 17:21:22 | 40% ] column 56 / 138, remaining: 0 s. [ 17:21:22 | 50% ] column 70 / 138, remaining: 0 s. [ 17:21:22 | 59% ] column 83 / 138, remaining: 0 s. [ 17:21:22 | 70% ] column 97 / 138, remaining: 0 s. [ 17:21:22 | 80% ] column 111 / 138, remaining: 0 s. [ 17:21:22 | 90% ] column 125 / 138, remaining: 0 s. Finished writing matrix at 17:21:22. Elapsed time: 0 s. Ok ================================================================================ 17:21:22 Dealing with q = 0.333333 0.333333 0.833333 90 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 138 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:22. [ 17:21:22 | 0% ] transition 1 / 432. [ 17:21:22 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:21:22 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:22 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:21:22 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:22 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:23 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:23 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:23 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:23 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:23 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:23. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:24. [ 17:21:24 | 0% ] processor 1 / 17. [ 17:21:24 | 6% ] processor 2 / 17. [ 17:21:24 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:24 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:24 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:21:24 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:21:24 | 47% ] processor 9 / 17, remaining: 1 s. [ 17:21:24 | 59% ] processor 11 / 17, remaining: 1 s. [ 17:21:24 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:25 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:25 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:25 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:25. Elapsed time: 1 s. q-pt 90: Head of Epsilon = 1.947465171833714E+000 -9.942144954727072E-019 q-pt 90: Epsilon(2,2) = 1.652156323046140E+000 -1.407559592319396E-018 q-pt 90: Head of Epsilon Inverse = 6.364784338576939E-001 9.900490140354274E-019 q-pt 90: Epsilon Inverse(2,2) = 6.848080504915482E-001 -3.654443247989262E-018 Writing dielectric matrix to file Started writing matrix with 138 column(s) at 17:21:25. [ 17:21:25 | 0% ] column 1 / 138. [ 17:21:25 | 1% ] column 3 / 138, remaining: 0 s. [ 17:21:25 | 9% ] column 14 / 138, remaining: 0 s. [ 17:21:25 | 20% ] column 28 / 138, remaining: 0 s. [ 17:21:25 | 30% ] column 42 / 138, remaining: 0 s. [ 17:21:25 | 40% ] column 56 / 138, remaining: 0 s. [ 17:21:25 | 50% ] column 70 / 138, remaining: 0 s. [ 17:21:25 | 59% ] column 83 / 138, remaining: 0 s. [ 17:21:25 | 70% ] column 97 / 138, remaining: 0 s. [ 17:21:25 | 80% ] column 111 / 138, remaining: 0 s. [ 17:21:25 | 90% ] column 125 / 138, remaining: 0 s. Finished writing matrix at 17:21:25. Elapsed time: 0 s. Ok ================================================================================ 17:21:25 Dealing with q = 0.333333 0.500000 0.000000 91 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 153 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:25. [ 17:21:25 | 0% ] transition 1 / 432. [ 17:21:25 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:21:25 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:25 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:21:25 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:26 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:26 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:26 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:26 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:26 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:27 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:27. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:27. [ 17:21:27 | 0% ] processor 1 / 17. [ 17:21:27 | 6% ] processor 2 / 17. [ 17:21:27 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:27 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:27 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:21:27 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:21:27 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:27 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:27 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:27 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:27 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:28 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:28. Elapsed time: 1 s. q-pt 91: Head of Epsilon = 2.013020483086928E+000 -7.069334852274725E-019 q-pt 91: Epsilon(2,2) = 1.753068731573195E+000 2.217074301692563E-019 q-pt 91: Head of Epsilon Inverse = 5.878128888659858E-001 -4.842967652357616E-019 q-pt 91: Epsilon Inverse(2,2) = 6.507991171546167E-001 4.157202326964183E-019 Writing dielectric matrix to file Started writing matrix with 153 column(s) at 17:21:28. [ 17:21:28 | 0% ] column 1 / 153. [ 17:21:28 | 1% ] column 3 / 153, remaining: 0 s. [ 17:21:28 | 10% ] column 16 / 153, remaining: 0 s. [ 17:21:28 | 20% ] column 31 / 153, remaining: 0 s. [ 17:21:28 | 29% ] column 46 / 153, remaining: 0 s. [ 17:21:28 | 40% ] column 62 / 153, remaining: 0 s. [ 17:21:28 | 50% ] column 77 / 153, remaining: 0 s. [ 17:21:28 | 59% ] column 92 / 153, remaining: 0 s. [ 17:21:28 | 70% ] column 108 / 153, remaining: 0 s. [ 17:21:28 | 80% ] column 123 / 153, remaining: 0 s. [ 17:21:28 | 90% ] column 138 / 153, remaining: 0 s. Finished writing matrix at 17:21:28. Elapsed time: 0 s. Ok ================================================================================ 17:21:28 Dealing with q = 0.333333 0.500000 0.166667 92 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:28. [ 17:21:28 | 0% ] transition 1 / 432. [ 17:21:28 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:21:28 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:28 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:21:28 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:28 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:29 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:29 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:29 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:29 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:29 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:30. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:30. [ 17:21:30 | 0% ] processor 1 / 17. [ 17:21:30 | 6% ] processor 2 / 17. [ 17:21:30 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:30 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:30 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:21:30 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:21:30 | 47% ] processor 9 / 17, remaining: 1 s. [ 17:21:30 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:30 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:30 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:30 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:30 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:31. Elapsed time: 1 s. q-pt 92: Head of Epsilon = 2.021893111344404E+000 1.725165303175804E-018 q-pt 92: Epsilon(2,2) = 1.811690958742836E+000 1.293059216588598E-018 q-pt 92: Head of Epsilon Inverse = 5.868331689736406E-001 -6.038928991969760E-019 q-pt 92: Epsilon Inverse(2,2) = 6.336974862813923E-001 -7.622576940667351E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:21:31. [ 17:21:31 | 0% ] column 1 / 149. [ 17:21:31 | 1% ] column 3 / 149, remaining: 0 s. [ 17:21:31 | 9% ] column 15 / 149, remaining: 0 s. [ 17:21:31 | 19% ] column 30 / 149, remaining: 0 s. [ 17:21:31 | 30% ] column 45 / 149, remaining: 0 s. [ 17:21:31 | 40% ] column 60 / 149, remaining: 0 s. [ 17:21:31 | 50% ] column 75 / 149, remaining: 0 s. [ 17:21:31 | 60% ] column 90 / 149, remaining: 0 s. [ 17:21:31 | 70% ] column 105 / 149, remaining: 0 s. [ 17:21:31 | 80% ] column 120 / 149, remaining: 0 s. [ 17:21:31 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:21:31. Elapsed time: 0 s. Ok ================================================================================ 17:21:31 Dealing with q = 0.333333 0.500000 0.333333 93 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:31. [ 17:21:31 | 0% ] transition 1 / 432. [ 17:21:31 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:21:31 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:31 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:31 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:31 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:31 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:32 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:32 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:32 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:32 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:32. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:32. [ 17:21:32 | 0% ] processor 1 / 17. [ 17:21:32 | 6% ] processor 2 / 17. [ 17:21:33 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:33 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:33 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:33 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:33 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:33 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:33 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:33 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:33 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:33 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:33. Elapsed time: 1 s. q-pt 93: Head of Epsilon = 2.016751075873874E+000 -2.711810818687545E-018 q-pt 93: Epsilon(2,2) = 1.867098384186133E+000 -1.249090454360110E-018 q-pt 93: Head of Epsilon Inverse = 5.886452583613793E-001 -7.367905089324107E-019 q-pt 93: Epsilon Inverse(2,2) = 6.188016790012093E-001 -9.619412164249797E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:21:33. [ 17:21:33 | 0% ] column 1 / 149. [ 17:21:33 | 1% ] column 3 / 149, remaining: 0 s. [ 17:21:33 | 9% ] column 15 / 149, remaining: 0 s. [ 17:21:33 | 19% ] column 30 / 149, remaining: 0 s. [ 17:21:33 | 30% ] column 45 / 149, remaining: 0 s. [ 17:21:33 | 40% ] column 60 / 149, remaining: 0 s. [ 17:21:33 | 50% ] column 75 / 149, remaining: 0 s. [ 17:21:33 | 60% ] column 90 / 149, remaining: 0 s. [ 17:21:33 | 70% ] column 105 / 149, remaining: 0 s. [ 17:21:33 | 80% ] column 120 / 149, remaining: 0 s. [ 17:21:33 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:21:33. Elapsed time: 0 s. Ok ================================================================================ 17:21:33 Dealing with q = 0.333333 0.500000 0.500000 94 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 148 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:33. [ 17:21:33 | 0% ] transition 1 / 432. [ 17:21:33 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:21:33 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:34 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:34 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:34 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:34 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:34 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:34 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:35 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:35 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:35. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:35. [ 17:21:35 | 0% ] processor 1 / 17. [ 17:21:35 | 6% ] processor 2 / 17. [ 17:21:35 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:35 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:21:35 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:35 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:35 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:35 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:36 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:36 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:36 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:36 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:36. Elapsed time: 1 s. q-pt 94: Head of Epsilon = 1.916940933450152E+000 1.232452627377943E-018 q-pt 94: Epsilon(2,2) = 1.996613001951553E+000 9.762938524194864E-019 q-pt 94: Head of Epsilon Inverse = 6.065964396718974E-001 -2.276643742313300E-019 q-pt 94: Epsilon Inverse(2,2) = 5.935433518034580E-001 -3.094844757315296E-018 Writing dielectric matrix to file Started writing matrix with 148 column(s) at 17:21:36. [ 17:21:36 | 0% ] column 1 / 148. [ 17:21:36 | 1% ] column 3 / 148, remaining: 0 s. [ 17:21:36 | 9% ] column 15 / 148, remaining: 0 s. [ 17:21:36 | 20% ] column 30 / 148, remaining: 0 s. [ 17:21:36 | 30% ] column 45 / 148, remaining: 0 s. [ 17:21:36 | 40% ] column 60 / 148, remaining: 0 s. [ 17:21:36 | 50% ] column 75 / 148, remaining: 0 s. [ 17:21:36 | 59% ] column 89 / 148, remaining: 0 s. [ 17:21:36 | 70% ] column 104 / 148, remaining: 0 s. [ 17:21:36 | 80% ] column 119 / 148, remaining: 0 s. [ 17:21:36 | 90% ] column 134 / 148, remaining: 0 s. Finished writing matrix at 17:21:36. Elapsed time: 0 s. Ok ================================================================================ 17:21:36 Dealing with q = 0.333333 0.500000 0.666667 95 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:36. [ 17:21:36 | 0% ] transition 1 / 432. [ 17:21:36 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:21:36 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:36 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:36 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:37 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:37 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:37 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:37 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:37 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:37 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:38. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:38. [ 17:21:38 | 0% ] processor 1 / 17. [ 17:21:38 | 6% ] processor 2 / 17. [ 17:21:38 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:21:38 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:21:38 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:38 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:21:38 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:38 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:38 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:38 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:38 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:38 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:38. Elapsed time: 1 s. q-pt 95: Head of Epsilon = 1.959036555580138E+000 6.677328622836744E-019 q-pt 95: Epsilon(2,2) = 1.961553816050472E+000 -4.883133387411120E-019 q-pt 95: Head of Epsilon Inverse = 5.974742448707584E-001 2.452481055157046E-019 q-pt 95: Epsilon Inverse(2,2) = 6.020853925561512E-001 2.145127574066478E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:21:38. [ 17:21:38 | 0% ] column 1 / 149. [ 17:21:38 | 1% ] column 3 / 149, remaining: 0 s. [ 17:21:38 | 9% ] column 15 / 149, remaining: 0 s. [ 17:21:39 | 19% ] column 30 / 149, remaining: 0 s. [ 17:21:39 | 30% ] column 45 / 149, remaining: 0 s. [ 17:21:39 | 40% ] column 60 / 149, remaining: 0 s. [ 17:21:39 | 50% ] column 75 / 149, remaining: 0 s. [ 17:21:39 | 60% ] column 90 / 149, remaining: 0 s. [ 17:21:39 | 70% ] column 105 / 149, remaining: 0 s. [ 17:21:39 | 80% ] column 120 / 149, remaining: 0 s. [ 17:21:39 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:21:39. Elapsed time: 0 s. Ok ================================================================================ 17:21:39 Dealing with q = 0.333333 0.500000 0.833333 96 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:39. [ 17:21:39 | 0% ] transition 1 / 432. [ 17:21:39 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:21:39 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:39 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:21:39 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:39 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:39 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:40 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:40 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:40 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:40 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:40. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:40. [ 17:21:40 | 0% ] processor 1 / 17. [ 17:21:40 | 6% ] processor 2 / 17. [ 17:21:40 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:41 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:41 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:41 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:41 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:41 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:41 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:41 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:41 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:41 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:41. Elapsed time: 1 s. q-pt 96: Head of Epsilon = 1.991573557232723E+000 -5.778316870404106E-019 q-pt 96: Epsilon(2,2) = 1.913018701651072E+000 5.363273178397251E-019 q-pt 96: Head of Epsilon Inverse = 5.912554915112137E-001 2.777410373461028E-018 q-pt 96: Epsilon Inverse(2,2) = 6.147066810758014E-001 -2.842362782037361E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:21:41. [ 17:21:41 | 0% ] column 1 / 149. [ 17:21:41 | 1% ] column 3 / 149, remaining: 0 s. [ 17:21:41 | 9% ] column 15 / 149, remaining: 0 s. [ 17:21:41 | 19% ] column 30 / 149, remaining: 0 s. [ 17:21:41 | 30% ] column 45 / 149, remaining: 0 s. [ 17:21:41 | 40% ] column 60 / 149, remaining: 0 s. [ 17:21:41 | 50% ] column 75 / 149, remaining: 0 s. [ 17:21:41 | 60% ] column 90 / 149, remaining: 0 s. [ 17:21:41 | 70% ] column 105 / 149, remaining: 0 s. [ 17:21:41 | 80% ] column 120 / 149, remaining: 0 s. [ 17:21:41 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:21:41. Elapsed time: 0 s. Ok ================================================================================ 17:21:41 Dealing with q = 0.333333 0.666667 0.000000 97 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:41. [ 17:21:41 | 0% ] transition 1 / 432. [ 17:21:41 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:21:41 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:41 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:42 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:42 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:42 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:42 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:42 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:43 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:43 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:43. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:43. [ 17:21:43 | 0% ] processor 1 / 17. [ 17:21:43 | 6% ] processor 2 / 17. [ 17:21:43 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:43 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:43 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:43 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:43 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:43 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:43 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:44 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:44 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:44 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:44. Elapsed time: 1 s. q-pt 97: Head of Epsilon = 2.351060360896303E+000 -4.948133778926268E-018 q-pt 97: Epsilon(2,2) = 2.003190923538632E+000 -2.291614661336816E-019 q-pt 97: Head of Epsilon Inverse = 5.080657296868653E-001 2.517771875929870E-018 q-pt 97: Epsilon Inverse(2,2) = 5.766292562855648E-001 -1.921031936582824E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:21:44. [ 17:21:44 | 0% ] column 1 / 152. [ 17:21:44 | 1% ] column 3 / 152, remaining: 0 s. [ 17:21:44 | 10% ] column 16 / 152, remaining: 0 s. [ 17:21:44 | 20% ] column 31 / 152, remaining: 0 s. [ 17:21:44 | 30% ] column 46 / 152, remaining: 0 s. [ 17:21:44 | 39% ] column 61 / 152, remaining: 0 s. [ 17:21:44 | 49% ] column 76 / 152, remaining: 0 s. [ 17:21:44 | 60% ] column 92 / 152, remaining: 0 s. [ 17:21:44 | 70% ] column 107 / 152, remaining: 0 s. [ 17:21:44 | 80% ] column 122 / 152, remaining: 0 s. [ 17:21:44 | 89% ] column 137 / 152, remaining: 0 s. [ 17:21:44 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:21:44. Elapsed time: 0 s. Ok ================================================================================ 17:21:44 Dealing with q = 0.333333 0.666667 0.166667 98 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:44. [ 17:21:44 | 0% ] transition 1 / 432. [ 17:21:44 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:21:44 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:44 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:44 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:44 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:45 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:45 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:45 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:45 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:45 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:46. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:46. [ 17:21:46 | 0% ] processor 1 / 17. [ 17:21:46 | 6% ] processor 2 / 17. [ 17:21:46 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:46 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:46 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:21:46 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:21:46 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:46 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:46 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:46 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:46 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:46 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:47. Elapsed time: 1 s. q-pt 98: Head of Epsilon = 2.349841586016548E+000 6.916026354634108E-019 q-pt 98: Epsilon(2,2) = 2.088642014188728E+000 6.194528345382934E-019 q-pt 98: Head of Epsilon Inverse = 5.093253685946899E-001 -6.210034519432338E-019 q-pt 98: Epsilon Inverse(2,2) = 5.560103287503281E-001 -1.872970246713684E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:21:47. [ 17:21:47 | 0% ] column 1 / 157. [ 17:21:47 | 1% ] column 3 / 157, remaining: 0 s. [ 17:21:47 | 10% ] column 16 / 157, remaining: 0 s. [ 17:21:47 | 20% ] column 32 / 157, remaining: 0 s. [ 17:21:47 | 30% ] column 48 / 157, remaining: 0 s. [ 17:21:47 | 39% ] column 63 / 157, remaining: 0 s. [ 17:21:47 | 50% ] column 79 / 157, remaining: 0 s. [ 17:21:47 | 60% ] column 95 / 157, remaining: 0 s. [ 17:21:47 | 69% ] column 110 / 157, remaining: 0 s. [ 17:21:47 | 80% ] column 126 / 157, remaining: 0 s. [ 17:21:47 | 90% ] column 142 / 157, remaining: 0 s. [ 17:21:47 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:21:47. Elapsed time: 0 s. Ok ================================================================================ 17:21:47 Dealing with q = 0.333333 0.666667 0.333333 99 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:47. [ 17:21:47 | 0% ] transition 1 / 432. [ 17:21:47 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:21:47 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:47 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:21:47 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:47 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:47 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:48 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:48 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:48 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:48 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:48. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:48. [ 17:21:48 | 0% ] processor 1 / 17. [ 17:21:48 | 6% ] processor 2 / 17. [ 17:21:48 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:49 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:21:49 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:49 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:49 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:49 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:49 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:49 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:49 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:49 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:49. Elapsed time: 1 s. q-pt 99: Head of Epsilon = 2.327614517993348E+000 6.337600178215022E-019 q-pt 99: Epsilon(2,2) = 2.168453709647352E+000 -1.336521835528538E-018 q-pt 99: Head of Epsilon Inverse = 5.133294740561217E-001 -3.815747153323032E-018 q-pt 99: Epsilon Inverse(2,2) = 5.383903610623973E-001 3.010318923368486E-019 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:21:49. [ 17:21:49 | 0% ] column 1 / 152. [ 17:21:49 | 1% ] column 3 / 152, remaining: 0 s. [ 17:21:49 | 10% ] column 16 / 152, remaining: 0 s. [ 17:21:49 | 20% ] column 31 / 152, remaining: 0 s. [ 17:21:49 | 30% ] column 46 / 152, remaining: 0 s. [ 17:21:49 | 39% ] column 61 / 152, remaining: 0 s. [ 17:21:49 | 49% ] column 76 / 152, remaining: 0 s. [ 17:21:49 | 60% ] column 92 / 152, remaining: 0 s. [ 17:21:49 | 70% ] column 107 / 152, remaining: 0 s. [ 17:21:49 | 80% ] column 122 / 152, remaining: 0 s. [ 17:21:49 | 89% ] column 137 / 152, remaining: 0 s. [ 17:21:49 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:21:49. Elapsed time: 0 s. Ok ================================================================================ 17:21:49 Dealing with q = 0.333333 0.666667 0.500000 100 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:49. [ 17:21:49 | 0% ] transition 1 / 432. [ 17:21:49 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:21:49 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:49 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:50 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:50 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:50 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:50 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:50 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:51 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:51 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:51. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:51. [ 17:21:51 | 0% ] processor 1 / 17. [ 17:21:51 | 6% ] processor 2 / 17. [ 17:21:51 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:51 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:51 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:51 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:51 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:51 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:51 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:51 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:52 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:52 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:52. Elapsed time: 1 s. q-pt 100: Head of Epsilon = 2.238200673082024E+000 -1.120225226456498E-018 q-pt 100: Epsilon(2,2) = 2.284594472805481E+000 -3.550709034439778E-018 q-pt 100: Head of Epsilon Inverse = 5.246394835926254E-001 -3.464122467584761E-019 q-pt 100: Epsilon Inverse(2,2) = 5.208398314891137E-001 -1.468218922118716E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:21:52. [ 17:21:52 | 0% ] column 1 / 152. [ 17:21:52 | 1% ] column 3 / 152, remaining: 0 s. [ 17:21:52 | 10% ] column 16 / 152, remaining: 0 s. [ 17:21:52 | 20% ] column 31 / 152, remaining: 0 s. [ 17:21:52 | 30% ] column 46 / 152, remaining: 0 s. [ 17:21:52 | 39% ] column 61 / 152, remaining: 0 s. [ 17:21:52 | 49% ] column 76 / 152, remaining: 0 s. [ 17:21:52 | 60% ] column 92 / 152, remaining: 0 s. [ 17:21:52 | 70% ] column 107 / 152, remaining: 0 s. [ 17:21:52 | 80% ] column 122 / 152, remaining: 0 s. [ 17:21:52 | 89% ] column 137 / 152, remaining: 0 s. [ 17:21:52 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:21:52. Elapsed time: 0 s. Ok ================================================================================ 17:21:52 Dealing with q = 0.333333 0.666667 0.666667 101 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:52. [ 17:21:52 | 0% ] transition 1 / 432. [ 17:21:52 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:21:52 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:52 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:52 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:52 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:53 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:53 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:53 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:53 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:53 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:53. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:53. [ 17:21:53 | 0% ] processor 1 / 17. [ 17:21:54 | 6% ] processor 2 / 17. [ 17:21:54 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:21:54 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:21:54 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:54 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:54 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:54 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:54 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:54 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:54 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:54 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:54. Elapsed time: 1 s. q-pt 101: Head of Epsilon = 2.293739241356173E+000 -7.131098889053009E-019 q-pt 101: Epsilon(2,2) = 2.222689409708582E+000 6.353308861770125E-019 q-pt 101: Head of Epsilon Inverse = 5.152345160136740E-001 2.385121627026468E-018 q-pt 101: Epsilon Inverse(2,2) = 5.322981057336108E-001 2.246151104017905E-019 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:21:54. [ 17:21:54 | 0% ] column 1 / 152. [ 17:21:54 | 1% ] column 3 / 152, remaining: 0 s. [ 17:21:54 | 10% ] column 16 / 152, remaining: 0 s. [ 17:21:54 | 20% ] column 31 / 152, remaining: 0 s. [ 17:21:54 | 30% ] column 46 / 152, remaining: 0 s. [ 17:21:54 | 39% ] column 61 / 152, remaining: 0 s. [ 17:21:54 | 49% ] column 76 / 152, remaining: 0 s. [ 17:21:54 | 60% ] column 92 / 152, remaining: 0 s. [ 17:21:54 | 70% ] column 107 / 152, remaining: 0 s. [ 17:21:54 | 80% ] column 122 / 152, remaining: 0 s. [ 17:21:54 | 89% ] column 137 / 152, remaining: 0 s. [ 17:21:54 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:21:54. Elapsed time: 0 s. Ok ================================================================================ 17:21:54 Dealing with q = 0.333333 0.666667 0.833333 102 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:54. [ 17:21:54 | 0% ] transition 1 / 432. [ 17:21:54 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:21:54 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:55 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:55 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:55 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:55 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:55 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:55 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:56 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:56 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:56. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:56. [ 17:21:56 | 0% ] processor 1 / 17. [ 17:21:56 | 6% ] processor 2 / 17. [ 17:21:56 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:21:56 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:21:56 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:21:56 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:21:56 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:56 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:57 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:57 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:57 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:57 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:57. Elapsed time: 1 s. q-pt 102: Head of Epsilon = 2.331982011031955E+000 -4.146984054015425E-019 q-pt 102: Epsilon(2,2) = 2.145599902622921E+000 9.693458101512718E-019 q-pt 102: Head of Epsilon Inverse = 5.099473737795615E-001 2.245696091553061E-018 q-pt 102: Epsilon Inverse(2,2) = 5.482104286835718E-001 7.756908628127700E-019 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:21:57. [ 17:21:57 | 0% ] column 1 / 157. [ 17:21:57 | 1% ] column 3 / 157, remaining: 0 s. [ 17:21:57 | 10% ] column 16 / 157, remaining: 0 s. [ 17:21:57 | 20% ] column 32 / 157, remaining: 0 s. [ 17:21:57 | 30% ] column 48 / 157, remaining: 0 s. [ 17:21:57 | 39% ] column 63 / 157, remaining: 0 s. [ 17:21:57 | 50% ] column 79 / 157, remaining: 0 s. [ 17:21:57 | 60% ] column 95 / 157, remaining: 0 s. [ 17:21:57 | 69% ] column 110 / 157, remaining: 0 s. [ 17:21:57 | 80% ] column 126 / 157, remaining: 0 s. [ 17:21:57 | 90% ] column 142 / 157, remaining: 0 s. [ 17:21:57 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:21:57. Elapsed time: 0 s. Ok ================================================================================ 17:21:57 Dealing with q = 0.333333 0.833333 0.000000 103 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 151 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:57. [ 17:21:57 | 0% ] transition 1 / 432. [ 17:21:57 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:21:57 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:21:57 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:21:57 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:21:58 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:21:58 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:21:58 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:21:58 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:21:58 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:21:58 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:21:59. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:21:59. [ 17:21:59 | 0% ] processor 1 / 17. [ 17:21:59 | 6% ] processor 2 / 17. [ 17:21:59 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:21:59 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:21:59 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:21:59 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:21:59 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:21:59 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:21:59 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:21:59 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:21:59 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:21:59 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:21:59. Elapsed time: 1 s. q-pt 103: Head of Epsilon = 2.651524531347246E+000 -7.640341615832532E-019 q-pt 103: Epsilon(2,2) = 2.211109123023027E+000 1.101332011310573E-018 q-pt 103: Head of Epsilon Inverse = 4.539614294889406E-001 -1.691122028543204E-018 q-pt 103: Epsilon Inverse(2,2) = 5.326298057788256E-001 5.410313532987640E-019 Writing dielectric matrix to file Started writing matrix with 151 column(s) at 17:21:59. [ 17:21:59 | 0% ] column 1 / 151. [ 17:21:59 | 1% ] column 3 / 151, remaining: 0 s. [ 17:21:59 | 10% ] column 16 / 151, remaining: 0 s. [ 17:21:59 | 20% ] column 31 / 151, remaining: 0 s. [ 17:21:59 | 30% ] column 46 / 151, remaining: 0 s. [ 17:21:59 | 40% ] column 61 / 151, remaining: 0 s. [ 17:21:59 | 50% ] column 76 / 151, remaining: 0 s. [ 17:21:59 | 60% ] column 91 / 151, remaining: 0 s. [ 17:21:59 | 70% ] column 106 / 151, remaining: 0 s. [ 17:21:59 | 79% ] column 121 / 151, remaining: 0 s. [ 17:21:59 | 89% ] column 136 / 151, remaining: 0 s. [ 17:21:59 | 99% ] column 151 / 151, remaining: 0 s. Finished writing matrix at 17:21:59. Elapsed time: 0 s. Ok ================================================================================ 17:21:59 Dealing with q = 0.333333 0.833333 0.166667 104 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:21:59. [ 17:21:59 | 0% ] transition 1 / 432. [ 17:21:59 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:21:59 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:00 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:00 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:00 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:00 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:00 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:01 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:01 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:01 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:01. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:01. [ 17:22:01 | 0% ] processor 1 / 17. [ 17:22:01 | 6% ] processor 2 / 17. [ 17:22:01 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:01 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:22:01 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:22:01 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:01 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:02 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:02 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:02 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:02 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:02 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:02. Elapsed time: 1 s. q-pt 104: Head of Epsilon = 2.611559746926934E+000 3.688203410186215E-019 q-pt 104: Epsilon(2,2) = 2.334595264792915E+000 1.243818611778199E-018 q-pt 104: Head of Epsilon Inverse = 4.587279594559145E-001 2.738488028476715E-019 q-pt 104: Epsilon Inverse(2,2) = 5.074640696477051E-001 -1.571722148343409E-018 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:22:02. [ 17:22:02 | 0% ] column 1 / 155. [ 17:22:02 | 1% ] column 3 / 155, remaining: 0 s. [ 17:22:02 | 10% ] column 16 / 155, remaining: 0 s. [ 17:22:02 | 19% ] column 31 / 155, remaining: 0 s. [ 17:22:02 | 30% ] column 47 / 155, remaining: 0 s. [ 17:22:02 | 39% ] column 62 / 155, remaining: 0 s. [ 17:22:02 | 50% ] column 78 / 155, remaining: 0 s. [ 17:22:02 | 59% ] column 93 / 155, remaining: 0 s. [ 17:22:02 | 70% ] column 109 / 155, remaining: 0 s. [ 17:22:02 | 79% ] column 124 / 155, remaining: 0 s. [ 17:22:02 | 90% ] column 140 / 155, remaining: 0 s. [ 17:22:02 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:22:02. Elapsed time: 0 s. Ok ================================================================================ 17:22:02 Dealing with q = 0.333333 0.833333 0.333333 105 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:02. [ 17:22:02 | 0% ] transition 1 / 432. [ 17:22:02 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:22:02 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:02 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:02 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:03 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:03 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:03 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:03 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:03 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:03 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:04. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:04. [ 17:22:04 | 0% ] processor 1 / 17. [ 17:22:04 | 6% ] processor 2 / 17. [ 17:22:04 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:22:04 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:04 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:22:04 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:04 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:04 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:04 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:04 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:04 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:04 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:04. Elapsed time: 1 s. q-pt 105: Head of Epsilon = 2.542308162279591E+000 6.652524444748434E-018 q-pt 105: Epsilon(2,2) = 2.450415293874930E+000 1.354971670175381E-018 q-pt 105: Head of Epsilon Inverse = 4.675612488285368E-001 -4.507248450053409E-018 q-pt 105: Epsilon Inverse(2,2) = 4.861578253843515E-001 2.225067836346486E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:22:04. [ 17:22:04 | 0% ] column 1 / 157. [ 17:22:04 | 1% ] column 3 / 157, remaining: 0 s. [ 17:22:04 | 10% ] column 16 / 157, remaining: 0 s. [ 17:22:04 | 20% ] column 32 / 157, remaining: 0 s. [ 17:22:04 | 30% ] column 48 / 157, remaining: 0 s. [ 17:22:04 | 39% ] column 63 / 157, remaining: 0 s. [ 17:22:04 | 50% ] column 79 / 157, remaining: 0 s. [ 17:22:04 | 60% ] column 95 / 157, remaining: 0 s. [ 17:22:04 | 69% ] column 110 / 157, remaining: 0 s. [ 17:22:04 | 80% ] column 126 / 157, remaining: 0 s. [ 17:22:04 | 90% ] column 142 / 157, remaining: 0 s. [ 17:22:04 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:22:04. Elapsed time: 0 s. Ok ================================================================================ 17:22:04 Dealing with q = 0.333333 0.833333 0.500000 106 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 160 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:04. [ 17:22:04 | 0% ] transition 1 / 432. [ 17:22:04 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:05 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:05 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:05 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:05 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:05 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:06 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:06 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:06 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:06 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:06. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:06. [ 17:22:06 | 0% ] processor 1 / 17. [ 17:22:06 | 6% ] processor 2 / 17. [ 17:22:06 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:06 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:07 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:22:07 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:07 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:07 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:07 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:07 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:07 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:07 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:07. Elapsed time: 1 s. q-pt 106: Head of Epsilon = 2.549004430378567E+000 -1.579362168069181E-018 q-pt 106: Epsilon(2,2) = 2.451858912001823E+000 -1.578025771431717E-018 q-pt 106: Head of Epsilon Inverse = 4.698768517923666E-001 -1.242108779159184E-019 q-pt 106: Epsilon Inverse(2,2) = 4.805109077573973E-001 3.980467121226739E-019 Writing dielectric matrix to file Started writing matrix with 160 column(s) at 17:22:07. [ 17:22:07 | 0% ] column 1 / 160. [ 17:22:07 | 1% ] column 3 / 160, remaining: 0 s. [ 17:22:07 | 9% ] column 16 / 160, remaining: 0 s. [ 17:22:07 | 19% ] column 32 / 160, remaining: 0 s. [ 17:22:07 | 29% ] column 48 / 160, remaining: 0 s. [ 17:22:07 | 39% ] column 64 / 160, remaining: 0 s. [ 17:22:07 | 49% ] column 80 / 160, remaining: 0 s. [ 17:22:07 | 59% ] column 96 / 160, remaining: 0 s. [ 17:22:07 | 69% ] column 112 / 160, remaining: 0 s. [ 17:22:07 | 79% ] column 128 / 160, remaining: 0 s. [ 17:22:07 | 89% ] column 144 / 160, remaining: 0 s. [ 17:22:07 | 99% ] column 160 / 160, remaining: 0 s. Finished writing matrix at 17:22:07. Elapsed time: 0 s. Ok ================================================================================ 17:22:07 Dealing with q = 0.333333 0.833333 0.666667 107 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:07. [ 17:22:07 | 0% ] transition 1 / 432. [ 17:22:07 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:07 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:08 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:22:08 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:08 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:08 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:08 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:09 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:09 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:09 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:09. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:09. [ 17:22:09 | 0% ] processor 1 / 17. [ 17:22:09 | 6% ] processor 2 / 17. [ 17:22:09 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:09 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:22:09 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:09 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:09 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:09 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:09 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:10 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:10 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:10 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:10. Elapsed time: 1 s. q-pt 107: Head of Epsilon = 2.620048858530086E+000 -4.469331387677755E-019 q-pt 107: Epsilon(2,2) = 2.347707914074515E+000 9.814810836525443E-019 q-pt 107: Head of Epsilon Inverse = 4.590220465076966E-001 1.066973520849455E-018 q-pt 107: Epsilon Inverse(2,2) = 4.975609096108883E-001 -8.773661927508285E-019 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:22:10. [ 17:22:10 | 0% ] column 1 / 157. [ 17:22:10 | 1% ] column 3 / 157, remaining: 0 s. [ 17:22:10 | 10% ] column 16 / 157, remaining: 0 s. [ 17:22:10 | 20% ] column 32 / 157, remaining: 0 s. [ 17:22:10 | 30% ] column 48 / 157, remaining: 0 s. [ 17:22:10 | 39% ] column 63 / 157, remaining: 0 s. [ 17:22:10 | 50% ] column 79 / 157, remaining: 0 s. [ 17:22:10 | 60% ] column 95 / 157, remaining: 0 s. [ 17:22:10 | 69% ] column 110 / 157, remaining: 0 s. [ 17:22:10 | 80% ] column 126 / 157, remaining: 0 s. [ 17:22:10 | 90% ] column 142 / 157, remaining: 0 s. [ 17:22:10 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:22:10. Elapsed time: 0 s. Ok ================================================================================ 17:22:10 Dealing with q = 0.333333 0.833333 0.833333 108 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:10. [ 17:22:10 | 0% ] transition 1 / 432. [ 17:22:10 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:22:10 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:10 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:10 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:10 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:11 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:11 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:11 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:11 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:11 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:12. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:12. [ 17:22:12 | 0% ] processor 1 / 17. [ 17:22:12 | 6% ] processor 2 / 17. [ 17:22:12 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:12 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:12 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:12 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:12 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:12 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:12 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:12 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:12 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:12 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:12. Elapsed time: 1 s. q-pt 108: Head of Epsilon = 2.655293005429357E+000 1.116763848609150E-018 q-pt 108: Epsilon(2,2) = 2.236264881122064E+000 8.422658160789665E-019 q-pt 108: Head of Epsilon Inverse = 4.538992097203458E-001 1.261657743814273E-019 q-pt 108: Epsilon Inverse(2,2) = 5.186138638816720E-001 -8.823639061837516E-019 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:22:12. [ 17:22:12 | 0% ] column 1 / 155. [ 17:22:12 | 1% ] column 3 / 155, remaining: 0 s. [ 17:22:12 | 10% ] column 16 / 155, remaining: 0 s. [ 17:22:12 | 19% ] column 31 / 155, remaining: 0 s. [ 17:22:12 | 30% ] column 47 / 155, remaining: 0 s. [ 17:22:12 | 39% ] column 62 / 155, remaining: 0 s. [ 17:22:12 | 50% ] column 78 / 155, remaining: 0 s. [ 17:22:12 | 59% ] column 93 / 155, remaining: 0 s. [ 17:22:12 | 70% ] column 109 / 155, remaining: 0 s. [ 17:22:12 | 79% ] column 124 / 155, remaining: 0 s. [ 17:22:12 | 90% ] column 140 / 155, remaining: 0 s. [ 17:22:12 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:22:12. Elapsed time: 0 s. Ok ================================================================================ 17:22:12 Dealing with q = 0.500000 0.000000 0.000000 109 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 150 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:12. [ 17:22:12 | 0% ] transition 1 / 432. [ 17:22:12 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:13 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:13 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:13 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:13 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:13 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:13 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:14 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:14 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:14 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:14. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:14. [ 17:22:14 | 0% ] processor 1 / 17. [ 17:22:14 | 6% ] processor 2 / 17. [ 17:22:14 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:14 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:22:14 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:14 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:15 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:15 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:15 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:15 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:15 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:15 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:15. Elapsed time: 1 s. q-pt 109: Head of Epsilon = 1.976770817066268E+000 -3.857406776588206E-019 q-pt 109: Epsilon(2,2) = 1.976770817068977E+000 -3.173671454297830E-019 q-pt 109: Head of Epsilon Inverse = 6.166756449854457E-001 2.141516578545265E-018 q-pt 109: Epsilon Inverse(2,2) = 6.166756449839836E-001 8.742812416210303E-019 Writing dielectric matrix to file Started writing matrix with 150 column(s) at 17:22:15. [ 17:22:15 | 0% ] column 1 / 150. [ 17:22:15 | 1% ] column 3 / 150, remaining: 0 s. [ 17:22:15 | 9% ] column 15 / 150, remaining: 0 s. [ 17:22:15 | 19% ] column 30 / 150, remaining: 0 s. [ 17:22:15 | 29% ] column 45 / 150, remaining: 0 s. [ 17:22:15 | 39% ] column 60 / 150, remaining: 0 s. [ 17:22:15 | 49% ] column 75 / 150, remaining: 0 s. [ 17:22:15 | 59% ] column 90 / 150, remaining: 0 s. [ 17:22:15 | 69% ] column 105 / 150, remaining: 0 s. [ 17:22:15 | 79% ] column 120 / 150, remaining: 0 s. [ 17:22:15 | 89% ] column 135 / 150, remaining: 0 s. [ 17:22:15 | 99% ] column 150 / 150, remaining: 0 s. Finished writing matrix at 17:22:15. Elapsed time: 0 s. Ok ================================================================================ 17:22:15 Dealing with q = 0.500000 0.000000 0.166667 110 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 146 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:15. [ 17:22:15 | 0% ] transition 1 / 432. [ 17:22:15 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:15 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:15 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:16 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:16 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:16 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:16 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:16 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:17 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:17 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:17. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:17. [ 17:22:17 | 0% ] processor 1 / 17. [ 17:22:17 | 6% ] processor 2 / 17. [ 17:22:17 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:17 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:17 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:17 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:17 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:17 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:17 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:17 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:18 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:18 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:18. Elapsed time: 1 s. q-pt 110: Head of Epsilon = 1.988373103988661E+000 2.474081195171836E-019 q-pt 110: Epsilon(2,2) = 1.951753784179994E+000 1.609617670136050E-019 q-pt 110: Head of Epsilon Inverse = 6.146470909201721E-001 1.393548754002100E-018 q-pt 110: Epsilon Inverse(2,2) = 6.208805478869426E-001 1.344253489556453E-018 Writing dielectric matrix to file Started writing matrix with 146 column(s) at 17:22:18. [ 17:22:18 | 0% ] column 1 / 146. [ 17:22:18 | 1% ] column 3 / 146, remaining: 0 s. [ 17:22:18 | 10% ] column 15 / 146, remaining: 0 s. [ 17:22:18 | 20% ] column 30 / 146, remaining: 0 s. [ 17:22:18 | 29% ] column 44 / 146, remaining: 0 s. [ 17:22:18 | 40% ] column 59 / 146, remaining: 0 s. [ 17:22:18 | 49% ] column 73 / 146, remaining: 0 s. [ 17:22:18 | 60% ] column 88 / 146, remaining: 0 s. [ 17:22:18 | 70% ] column 103 / 146, remaining: 0 s. [ 17:22:18 | 79% ] column 117 / 146, remaining: 0 s. [ 17:22:18 | 90% ] column 132 / 146, remaining: 0 s. [ 17:22:18 | 99% ] column 146 / 146, remaining: 0 s. Finished writing matrix at 17:22:18. Elapsed time: 0 s. Ok ================================================================================ 17:22:18 Dealing with q = 0.500000 0.000000 0.333333 111 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 146 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:18. [ 17:22:18 | 0% ] transition 1 / 432. [ 17:22:18 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:22:18 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:18 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:18 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:19 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:19 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:19 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:19 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:19 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:19 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:20. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:20. [ 17:22:20 | 0% ] processor 1 / 17. [ 17:22:20 | 6% ] processor 2 / 17. [ 17:22:20 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:20 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:20 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:22:20 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:22:20 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:20 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:20 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:20 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:20 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:20 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:20. Elapsed time: 1 s. q-pt 111: Head of Epsilon = 1.984495330206731E+000 -4.498600249384261E-019 q-pt 111: Epsilon(2,2) = 1.915688067531684E+000 -1.187907329231998E-018 q-pt 111: Head of Epsilon Inverse = 6.155986903382316E-001 -1.911689140857778E-019 q-pt 111: Epsilon Inverse(2,2) = 6.272169956376888E-001 2.153585993683068E-018 Writing dielectric matrix to file Started writing matrix with 146 column(s) at 17:22:20. [ 17:22:20 | 0% ] column 1 / 146. [ 17:22:20 | 1% ] column 3 / 146, remaining: 0 s. [ 17:22:20 | 10% ] column 15 / 146, remaining: 0 s. [ 17:22:20 | 20% ] column 30 / 146, remaining: 0 s. [ 17:22:20 | 29% ] column 44 / 146, remaining: 0 s. [ 17:22:20 | 40% ] column 59 / 146, remaining: 0 s. [ 17:22:20 | 49% ] column 73 / 146, remaining: 0 s. [ 17:22:20 | 60% ] column 88 / 146, remaining: 0 s. [ 17:22:20 | 70% ] column 103 / 146, remaining: 0 s. [ 17:22:20 | 79% ] column 117 / 146, remaining: 0 s. [ 17:22:20 | 90% ] column 132 / 146, remaining: 0 s. [ 17:22:20 | 99% ] column 146 / 146, remaining: 0 s. Finished writing matrix at 17:22:20. Elapsed time: 0 s. Ok ================================================================================ 17:22:20 Dealing with q = 0.500000 0.000000 0.500000 112 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 156 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:20. [ 17:22:20 | 0% ] transition 1 / 432. [ 17:22:20 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:21 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:21 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:21 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:21 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:21 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:22 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:22 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:22 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:22 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:22. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:22. [ 17:22:22 | 0% ] processor 1 / 17. [ 17:22:22 | 6% ] processor 2 / 17. [ 17:22:22 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:22 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:22 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:22 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:23 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:23 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:23 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:23 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:23 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:23 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:23. Elapsed time: 1 s. q-pt 112: Head of Epsilon = 1.870795367184162E+000 1.514295596116542E-018 q-pt 112: Epsilon(2,2) = 1.964102484414192E+000 -1.993994044232917E-018 q-pt 112: Head of Epsilon Inverse = 6.359813659717197E-001 2.836458472714487E-019 q-pt 112: Epsilon Inverse(2,2) = 6.202488830233055E-001 3.722567455103289E-019 Writing dielectric matrix to file Started writing matrix with 156 column(s) at 17:22:23. [ 17:22:23 | 0% ] column 1 / 156. [ 17:22:23 | 1% ] column 3 / 156, remaining: 0 s. [ 17:22:23 | 10% ] column 16 / 156, remaining: 0 s. [ 17:22:23 | 20% ] column 32 / 156, remaining: 0 s. [ 17:22:23 | 29% ] column 47 / 156, remaining: 0 s. [ 17:22:23 | 40% ] column 63 / 156, remaining: 0 s. [ 17:22:23 | 49% ] column 78 / 156, remaining: 0 s. [ 17:22:23 | 60% ] column 94 / 156, remaining: 0 s. [ 17:22:23 | 70% ] column 110 / 156, remaining: 0 s. [ 17:22:23 | 79% ] column 125 / 156, remaining: 0 s. [ 17:22:23 | 90% ] column 141 / 156, remaining: 0 s. [ 17:22:23 | 99% ] column 156 / 156, remaining: 0 s. Finished writing matrix at 17:22:23. Elapsed time: 0 s. Ok ================================================================================ 17:22:23 Dealing with q = 0.500000 0.000000 0.666667 113 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 146 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:23. [ 17:22:23 | 0% ] transition 1 / 432. [ 17:22:23 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:23 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:23 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:23 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:24 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:24 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:24 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:24 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:24 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:25 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:25. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:25. [ 17:22:25 | 0% ] processor 1 / 17. [ 17:22:25 | 6% ] processor 2 / 17. [ 17:22:25 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:22:25 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:25 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:25 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:25 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:25 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:25 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:25 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:25 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:25 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:25. Elapsed time: 1 s. q-pt 113: Head of Epsilon = 1.915688067526728E+000 -1.199351589422997E-018 q-pt 113: Epsilon(2,2) = 1.984495330207653E+000 1.188036302863001E-018 q-pt 113: Head of Epsilon Inverse = 6.272169956394900E-001 1.274181296816626E-018 q-pt 113: Epsilon Inverse(2,2) = 6.155986903372312E-001 -2.037579755941028E-018 Writing dielectric matrix to file Started writing matrix with 146 column(s) at 17:22:26. [ 17:22:26 | 0% ] column 1 / 146. [ 17:22:26 | 1% ] column 3 / 146, remaining: 0 s. [ 17:22:26 | 10% ] column 15 / 146, remaining: 0 s. [ 17:22:26 | 20% ] column 30 / 146, remaining: 0 s. [ 17:22:26 | 29% ] column 44 / 146, remaining: 0 s. [ 17:22:26 | 40% ] column 59 / 146, remaining: 0 s. [ 17:22:26 | 49% ] column 73 / 146, remaining: 0 s. [ 17:22:26 | 60% ] column 88 / 146, remaining: 0 s. [ 17:22:26 | 70% ] column 103 / 146, remaining: 0 s. [ 17:22:26 | 79% ] column 117 / 146, remaining: 0 s. [ 17:22:26 | 90% ] column 132 / 146, remaining: 0 s. [ 17:22:26 | 99% ] column 146 / 146, remaining: 0 s. Finished writing matrix at 17:22:26. Elapsed time: 0 s. Ok ================================================================================ 17:22:26 Dealing with q = 0.500000 0.000000 0.833333 114 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 146 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:26. [ 17:22:26 | 0% ] transition 1 / 432. [ 17:22:26 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:26 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:26 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:27 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:27 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:27 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:27 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:27 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:27 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:28 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:28. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:28. [ 17:22:28 | 0% ] processor 1 / 17. [ 17:22:28 | 6% ] processor 2 / 17. [ 17:22:28 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:28 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:28 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:28 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:28 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:28 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:28 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:28 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:28 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:28 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:28. Elapsed time: 1 s. q-pt 114: Head of Epsilon = 1.951753784176021E+000 -2.407507973113139E-018 q-pt 114: Epsilon(2,2) = 1.988373103990474E+000 1.100276043574029E-018 q-pt 114: Head of Epsilon Inverse = 6.208805478885656E-001 3.394604541206281E-019 q-pt 114: Epsilon Inverse(2,2) = 6.146470909189110E-001 -2.383559094502593E-018 Writing dielectric matrix to file Started writing matrix with 146 column(s) at 17:22:29. [ 17:22:29 | 0% ] column 1 / 146. [ 17:22:29 | 1% ] column 3 / 146, remaining: 0 s. [ 17:22:29 | 10% ] column 15 / 146, remaining: 0 s. [ 17:22:29 | 20% ] column 30 / 146, remaining: 0 s. [ 17:22:29 | 29% ] column 44 / 146, remaining: 0 s. [ 17:22:29 | 40% ] column 59 / 146, remaining: 0 s. [ 17:22:29 | 49% ] column 73 / 146, remaining: 0 s. [ 17:22:29 | 60% ] column 88 / 146, remaining: 0 s. [ 17:22:29 | 70% ] column 103 / 146, remaining: 0 s. [ 17:22:29 | 79% ] column 117 / 146, remaining: 0 s. [ 17:22:29 | 90% ] column 132 / 146, remaining: 0 s. [ 17:22:29 | 99% ] column 146 / 146, remaining: 0 s. Finished writing matrix at 17:22:29. Elapsed time: 0 s. Ok ================================================================================ 17:22:29 Dealing with q = 0.500000 0.166667 0.000000 115 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 153 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:29. [ 17:22:29 | 0% ] transition 1 / 432. [ 17:22:29 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:22:29 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:29 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:29 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:29 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:29 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:30 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:30 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:30 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:30 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:30. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:30. [ 17:22:30 | 0% ] processor 1 / 17. [ 17:22:31 | 6% ] processor 2 / 17. [ 17:22:31 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:22:31 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:31 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:31 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:31 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:31 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:31 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:31 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:31 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:31 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:31. Elapsed time: 1 s. q-pt 115: Head of Epsilon = 2.078771037794598E+000 6.428332987365014E-019 q-pt 115: Epsilon(2,2) = 1.804596125146449E+000 -1.934281229770744E-018 q-pt 115: Head of Epsilon Inverse = 5.762498368722764E-001 1.191149424380223E-018 q-pt 115: Epsilon Inverse(2,2) = 6.392416997771591E-001 1.663547661964227E-018 Writing dielectric matrix to file Started writing matrix with 153 column(s) at 17:22:31. [ 17:22:31 | 0% ] column 1 / 153. [ 17:22:31 | 1% ] column 3 / 153, remaining: 0 s. [ 17:22:31 | 10% ] column 16 / 153, remaining: 0 s. [ 17:22:31 | 20% ] column 31 / 153, remaining: 0 s. [ 17:22:31 | 29% ] column 46 / 153, remaining: 0 s. [ 17:22:31 | 40% ] column 62 / 153, remaining: 0 s. [ 17:22:31 | 50% ] column 77 / 153, remaining: 0 s. [ 17:22:31 | 59% ] column 92 / 153, remaining: 0 s. [ 17:22:31 | 70% ] column 108 / 153, remaining: 0 s. [ 17:22:31 | 80% ] column 123 / 153, remaining: 0 s. [ 17:22:31 | 90% ] column 138 / 153, remaining: 0 s. Finished writing matrix at 17:22:31. Elapsed time: 0 s. Ok ================================================================================ 17:22:31 Dealing with q = 0.500000 0.166667 0.166667 116 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:31. [ 17:22:31 | 0% ] transition 1 / 432. [ 17:22:31 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:22:31 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:32 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:32 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:32 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:32 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:32 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:32 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:33 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:33 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:33. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:33. [ 17:22:33 | 0% ] processor 1 / 17. [ 17:22:33 | 6% ] processor 2 / 17. [ 17:22:33 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:33 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:33 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:33 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:33 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:33 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:33 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:34 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:34 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:34 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:34. Elapsed time: 1 s. q-pt 116: Head of Epsilon = 2.085469064801575E+000 7.431875680948971E-019 q-pt 116: Epsilon(2,2) = 1.868695681002948E+000 -4.681815289132240E-019 q-pt 116: Head of Epsilon Inverse = 5.753459038224089E-001 1.075866419530552E-018 q-pt 116: Epsilon Inverse(2,2) = 6.213019017429783E-001 -8.257070370709379E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:22:34. [ 17:22:34 | 0% ] column 1 / 149. [ 17:22:34 | 1% ] column 3 / 149, remaining: 0 s. [ 17:22:34 | 9% ] column 15 / 149, remaining: 0 s. [ 17:22:34 | 19% ] column 30 / 149, remaining: 0 s. [ 17:22:34 | 30% ] column 45 / 149, remaining: 0 s. [ 17:22:34 | 40% ] column 60 / 149, remaining: 0 s. [ 17:22:34 | 50% ] column 75 / 149, remaining: 0 s. [ 17:22:34 | 60% ] column 90 / 149, remaining: 0 s. [ 17:22:34 | 70% ] column 105 / 149, remaining: 0 s. [ 17:22:34 | 80% ] column 120 / 149, remaining: 0 s. [ 17:22:34 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:22:34. Elapsed time: 0 s. Ok ================================================================================ 17:22:34 Dealing with q = 0.500000 0.166667 0.333333 117 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:34. [ 17:22:34 | 0% ] transition 1 / 432. [ 17:22:34 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:34 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:34 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:34 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:34 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:35 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:35 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:35 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:35 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:35 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:36. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:36. [ 17:22:36 | 0% ] processor 1 / 17. [ 17:22:36 | 6% ] processor 2 / 17. [ 17:22:36 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:22:36 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:36 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:36 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:36 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:36 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:36 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:36 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:36 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:36 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:36. Elapsed time: 1 s. q-pt 117: Head of Epsilon = 2.075854653943582E+000 -8.467525331184456E-019 q-pt 117: Epsilon(2,2) = 1.928141470793244E+000 2.416779214560609E-020 q-pt 117: Head of Epsilon Inverse = 5.776842174723891E-001 6.350176161688552E-019 q-pt 117: Epsilon Inverse(2,2) = 6.063234384259132E-001 7.946708919596221E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:22:36. [ 17:22:36 | 0% ] column 1 / 149. [ 17:22:36 | 1% ] column 3 / 149, remaining: 0 s. [ 17:22:36 | 9% ] column 15 / 149, remaining: 0 s. [ 17:22:36 | 19% ] column 30 / 149, remaining: 0 s. [ 17:22:36 | 30% ] column 45 / 149, remaining: 0 s. [ 17:22:36 | 40% ] column 60 / 149, remaining: 0 s. [ 17:22:36 | 50% ] column 75 / 149, remaining: 0 s. [ 17:22:36 | 60% ] column 90 / 149, remaining: 0 s. [ 17:22:36 | 70% ] column 105 / 149, remaining: 0 s. [ 17:22:36 | 80% ] column 120 / 149, remaining: 0 s. [ 17:22:36 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:22:36. Elapsed time: 0 s. Ok ================================================================================ 17:22:36 Dealing with q = 0.500000 0.166667 0.500000 118 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 148 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:36. [ 17:22:36 | 0% ] transition 1 / 432. [ 17:22:36 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:36 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:37 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:37 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:37 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:37 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:37 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:38 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:38 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:38 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:38. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:38. [ 17:22:38 | 0% ] processor 1 / 17. [ 17:22:38 | 6% ] processor 2 / 17. [ 17:22:38 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:38 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:38 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:38 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:38 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:39 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:39 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:39 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:39 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:39 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:39. Elapsed time: 1 s. q-pt 118: Head of Epsilon = 1.980702274218501E+000 -3.337373403934730E-019 q-pt 118: Epsilon(2,2) = 2.048915076359686E+000 1.603234978664713E-018 q-pt 118: Head of Epsilon Inverse = 5.945224718425817E-001 4.129008758645568E-019 q-pt 118: Epsilon Inverse(2,2) = 5.838519450956895E-001 -1.940188456363047E-018 Writing dielectric matrix to file Started writing matrix with 148 column(s) at 17:22:39. [ 17:22:39 | 0% ] column 1 / 148. [ 17:22:39 | 1% ] column 3 / 148, remaining: 0 s. [ 17:22:39 | 9% ] column 15 / 148, remaining: 0 s. [ 17:22:39 | 20% ] column 30 / 148, remaining: 0 s. [ 17:22:39 | 30% ] column 45 / 148, remaining: 0 s. [ 17:22:39 | 40% ] column 60 / 148, remaining: 0 s. [ 17:22:39 | 50% ] column 75 / 148, remaining: 0 s. [ 17:22:39 | 59% ] column 89 / 148, remaining: 0 s. [ 17:22:39 | 70% ] column 104 / 148, remaining: 0 s. [ 17:22:39 | 80% ] column 119 / 148, remaining: 0 s. [ 17:22:39 | 90% ] column 134 / 148, remaining: 0 s. Finished writing matrix at 17:22:39. Elapsed time: 0 s. Ok ================================================================================ 17:22:39 Dealing with q = 0.500000 0.166667 0.666667 119 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:39. [ 17:22:39 | 0% ] transition 1 / 432. [ 17:22:39 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:39 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:39 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:22:40 | 30% ] transition 130 / 432, remaining: 2 s. [ 17:22:40 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:40 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:40 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:40 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:40 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:41 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:41. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:41. [ 17:22:41 | 0% ] processor 1 / 17. [ 17:22:41 | 6% ] processor 2 / 17. [ 17:22:41 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:41 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:41 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:41 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:41 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:41 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:41 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:41 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:41 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:41 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:41. Elapsed time: 1 s. q-pt 119: Head of Epsilon = 2.024463574367133E+000 -1.531826831220688E-019 q-pt 119: Epsilon(2,2) = 2.005393041903204E+000 -2.714461346661777E-018 q-pt 119: Head of Epsilon Inverse = 5.857775878285744E-001 -3.167696356190470E-021 q-pt 119: Epsilon Inverse(2,2) = 5.942894367181341E-001 1.882525512822471E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:22:41. [ 17:22:41 | 0% ] column 1 / 149. [ 17:22:41 | 1% ] column 3 / 149, remaining: 0 s. [ 17:22:41 | 9% ] column 15 / 149, remaining: 0 s. [ 17:22:41 | 19% ] column 30 / 149, remaining: 0 s. [ 17:22:41 | 30% ] column 45 / 149, remaining: 0 s. [ 17:22:41 | 40% ] column 60 / 149, remaining: 0 s. [ 17:22:41 | 50% ] column 75 / 149, remaining: 0 s. [ 17:22:41 | 60% ] column 90 / 149, remaining: 0 s. [ 17:22:41 | 70% ] column 105 / 149, remaining: 0 s. [ 17:22:41 | 80% ] column 120 / 149, remaining: 0 s. [ 17:22:41 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:22:41. Elapsed time: 0 s. Ok ================================================================================ 17:22:41 Dealing with q = 0.500000 0.166667 0.833333 120 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:41. [ 17:22:41 | 0% ] transition 1 / 432. [ 17:22:41 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:42 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:42 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:42 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:42 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:42 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:43 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:43 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:43 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:43 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:43. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:43. [ 17:22:43 | 0% ] processor 1 / 17. [ 17:22:43 | 6% ] processor 2 / 17. [ 17:22:43 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:43 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:22:44 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:44 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:44 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:44 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:44 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:44 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:44 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:44 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:44. Elapsed time: 1 s. q-pt 120: Head of Epsilon = 2.057745533132863E+000 1.922997054360140E-018 q-pt 120: Epsilon(2,2) = 1.947878945174304E+000 -5.967746285111924E-019 q-pt 120: Head of Epsilon Inverse = 5.797457905122110E-001 -7.851190151332300E-019 q-pt 120: Epsilon Inverse(2,2) = 6.089331464552710E-001 8.577647842406860E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:22:44. [ 17:22:44 | 0% ] column 1 / 149. [ 17:22:44 | 1% ] column 3 / 149, remaining: 0 s. [ 17:22:44 | 9% ] column 15 / 149, remaining: 0 s. [ 17:22:44 | 19% ] column 30 / 149, remaining: 0 s. [ 17:22:44 | 30% ] column 45 / 149, remaining: 0 s. [ 17:22:44 | 40% ] column 60 / 149, remaining: 0 s. [ 17:22:44 | 50% ] column 75 / 149, remaining: 0 s. [ 17:22:44 | 60% ] column 90 / 149, remaining: 0 s. [ 17:22:44 | 70% ] column 105 / 149, remaining: 0 s. [ 17:22:44 | 80% ] column 120 / 149, remaining: 0 s. [ 17:22:44 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:22:44. Elapsed time: 0 s. Ok ================================================================================ 17:22:44 Dealing with q = 0.500000 0.333333 0.000000 121 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 153 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:44. [ 17:22:44 | 0% ] transition 1 / 432. [ 17:22:44 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:22:44 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:44 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:44 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:45 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:45 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:45 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:45 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:45 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:46 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:46. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:46. [ 17:22:46 | 0% ] processor 1 / 17. [ 17:22:46 | 6% ] processor 2 / 17. [ 17:22:46 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:46 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:46 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:46 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:46 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:46 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:46 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:46 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:47 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:47 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:47. Elapsed time: 1 s. q-pt 121: Head of Epsilon = 1.950317738519227E+000 -1.702317809634549E-018 q-pt 121: Epsilon(2,2) = 1.775208337290035E+000 8.733850339786115E-019 q-pt 121: Head of Epsilon Inverse = 5.956084519151765E-001 -9.439389052707778E-019 q-pt 121: Epsilon Inverse(2,2) = 6.460924795921088E-001 4.436529722945882E-019 Writing dielectric matrix to file Started writing matrix with 153 column(s) at 17:22:47. [ 17:22:47 | 0% ] column 1 / 153. [ 17:22:47 | 1% ] column 3 / 153, remaining: 0 s. [ 17:22:47 | 10% ] column 16 / 153, remaining: 0 s. [ 17:22:47 | 20% ] column 31 / 153, remaining: 0 s. [ 17:22:47 | 29% ] column 46 / 153, remaining: 0 s. [ 17:22:47 | 40% ] column 62 / 153, remaining: 0 s. [ 17:22:47 | 50% ] column 77 / 153, remaining: 0 s. [ 17:22:47 | 59% ] column 92 / 153, remaining: 0 s. [ 17:22:47 | 70% ] column 108 / 153, remaining: 0 s. [ 17:22:47 | 80% ] column 123 / 153, remaining: 0 s. [ 17:22:47 | 90% ] column 138 / 153, remaining: 0 s. Finished writing matrix at 17:22:47. Elapsed time: 0 s. Ok ================================================================================ 17:22:47 Dealing with q = 0.500000 0.333333 0.166667 122 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:47. [ 17:22:47 | 0% ] transition 1 / 432. [ 17:22:47 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:47 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:47 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:22:47 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:47 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:48 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:48 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:48 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:48 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:48 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:48. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:48. [ 17:22:48 | 0% ] processor 1 / 17. [ 17:22:49 | 6% ] processor 2 / 17. [ 17:22:49 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:49 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:49 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:49 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:49 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:49 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:49 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:49 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:49 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:49 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:49. Elapsed time: 1 s. q-pt 122: Head of Epsilon = 1.948072968361410E+000 6.685762511795913E-019 q-pt 122: Epsilon(2,2) = 1.825197823495016E+000 -1.129680400468363E-018 q-pt 122: Head of Epsilon Inverse = 5.955044010352243E-001 6.165897752894911E-019 q-pt 122: Epsilon Inverse(2,2) = 6.304336904907841E-001 -6.084537088833128E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:22:49. [ 17:22:49 | 0% ] column 1 / 149. [ 17:22:49 | 1% ] column 3 / 149, remaining: 0 s. [ 17:22:49 | 9% ] column 15 / 149, remaining: 0 s. [ 17:22:49 | 19% ] column 30 / 149, remaining: 0 s. [ 17:22:49 | 30% ] column 45 / 149, remaining: 0 s. [ 17:22:49 | 40% ] column 60 / 149, remaining: 0 s. [ 17:22:49 | 50% ] column 75 / 149, remaining: 0 s. [ 17:22:49 | 60% ] column 90 / 149, remaining: 0 s. [ 17:22:49 | 70% ] column 105 / 149, remaining: 0 s. [ 17:22:49 | 80% ] column 120 / 149, remaining: 0 s. [ 17:22:49 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:22:49. Elapsed time: 0 s. Ok ================================================================================ 17:22:49 Dealing with q = 0.500000 0.333333 0.333333 123 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:49. [ 17:22:49 | 0% ] transition 1 / 432. [ 17:22:49 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:22:49 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:50 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:50 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:50 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:50 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:50 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:50 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:51 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:51 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:51. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:51. [ 17:22:51 | 0% ] processor 1 / 17. [ 17:22:51 | 6% ] processor 2 / 17. [ 17:22:51 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:22:51 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:22:51 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:51 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:51 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:51 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:51 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:51 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:52 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:52 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:52. Elapsed time: 1 s. q-pt 123: Head of Epsilon = 1.935557937684692E+000 -6.976862514364836E-019 q-pt 123: Epsilon(2,2) = 1.867977346502583E+000 1.744806147706781E-019 q-pt 123: Head of Epsilon Inverse = 5.982540806681449E-001 -6.500522865989655E-020 q-pt 123: Epsilon Inverse(2,2) = 6.180062295606611E-001 -3.095134922599499E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:22:52. [ 17:22:52 | 0% ] column 1 / 149. [ 17:22:52 | 1% ] column 3 / 149, remaining: 0 s. [ 17:22:52 | 9% ] column 15 / 149, remaining: 0 s. [ 17:22:52 | 19% ] column 30 / 149, remaining: 0 s. [ 17:22:52 | 30% ] column 45 / 149, remaining: 0 s. [ 17:22:52 | 40% ] column 60 / 149, remaining: 0 s. [ 17:22:52 | 50% ] column 75 / 149, remaining: 0 s. [ 17:22:52 | 60% ] column 90 / 149, remaining: 0 s. [ 17:22:52 | 70% ] column 105 / 149, remaining: 0 s. [ 17:22:52 | 80% ] column 120 / 149, remaining: 0 s. [ 17:22:52 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:22:52. Elapsed time: 0 s. Ok ================================================================================ 17:22:52 Dealing with q = 0.500000 0.333333 0.500000 124 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 148 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:52. [ 17:22:52 | 0% ] transition 1 / 432. [ 17:22:52 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:22:52 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:52 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:52 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:52 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:52 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:53 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:53 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:53 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:53 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:53. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:53. [ 17:22:53 | 0% ] processor 1 / 17. [ 17:22:54 | 6% ] processor 2 / 17. [ 17:22:54 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:54 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:54 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:22:54 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:22:54 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:54 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:54 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:54 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:54 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:54 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:54. Elapsed time: 1 s. q-pt 124: Head of Epsilon = 1.902175326067558E+000 3.870622215649827E-020 q-pt 124: Epsilon(2,2) = 1.911894119084470E+000 5.853900798357525E-019 q-pt 124: Head of Epsilon Inverse = 6.086548313444012E-001 1.441404322832263E-018 q-pt 124: Epsilon Inverse(2,2) = 6.042641821764617E-001 -7.052309851297830E-019 Writing dielectric matrix to file Started writing matrix with 148 column(s) at 17:22:54. [ 17:22:54 | 0% ] column 1 / 148. [ 17:22:54 | 1% ] column 3 / 148, remaining: 0 s. [ 17:22:54 | 9% ] column 15 / 148, remaining: 0 s. [ 17:22:54 | 20% ] column 30 / 148, remaining: 0 s. [ 17:22:54 | 30% ] column 45 / 148, remaining: 0 s. [ 17:22:54 | 40% ] column 60 / 148, remaining: 0 s. [ 17:22:54 | 50% ] column 75 / 148, remaining: 0 s. [ 17:22:54 | 59% ] column 89 / 148, remaining: 0 s. [ 17:22:54 | 70% ] column 104 / 148, remaining: 0 s. [ 17:22:54 | 80% ] column 119 / 148, remaining: 0 s. [ 17:22:54 | 90% ] column 134 / 148, remaining: 0 s. Finished writing matrix at 17:22:54. Elapsed time: 0 s. Ok ================================================================================ 17:22:54 Dealing with q = 0.500000 0.333333 0.666667 125 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:54. [ 17:22:54 | 0% ] transition 1 / 432. [ 17:22:54 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:22:54 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:55 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:55 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:55 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:55 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:55 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:55 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:56 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:56 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:56. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:56. [ 17:22:56 | 0% ] processor 1 / 17. [ 17:22:56 | 6% ] processor 2 / 17. [ 17:22:56 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:56 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:56 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:22:56 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:22:56 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:22:57 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:57 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:57 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:22:57 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:22:57 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:22:57. Elapsed time: 1 s. q-pt 125: Head of Epsilon = 1.927237328380374E+000 8.532336758089660E-019 q-pt 125: Epsilon(2,2) = 1.877067395118848E+000 -3.704275737670274E-019 q-pt 125: Head of Epsilon Inverse = 6.020873276262906E-001 -1.398097887520845E-018 q-pt 125: Epsilon Inverse(2,2) = 6.139351503684642E-001 -1.137271602228433E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:22:57. [ 17:22:57 | 0% ] column 1 / 149. [ 17:22:57 | 1% ] column 3 / 149, remaining: 0 s. [ 17:22:57 | 9% ] column 15 / 149, remaining: 0 s. [ 17:22:57 | 19% ] column 30 / 149, remaining: 0 s. [ 17:22:57 | 30% ] column 45 / 149, remaining: 0 s. [ 17:22:57 | 40% ] column 60 / 149, remaining: 0 s. [ 17:22:57 | 50% ] column 75 / 149, remaining: 0 s. [ 17:22:57 | 60% ] column 90 / 149, remaining: 0 s. [ 17:22:57 | 70% ] column 105 / 149, remaining: 0 s. [ 17:22:57 | 80% ] column 120 / 149, remaining: 0 s. [ 17:22:57 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:22:57. Elapsed time: 0 s. Ok ================================================================================ 17:22:57 Dealing with q = 0.500000 0.333333 0.833333 126 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:22:57. [ 17:22:57 | 0% ] transition 1 / 432. [ 17:22:57 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:22:57 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:22:57 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:22:57 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:22:58 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:22:58 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:22:58 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:22:58 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:22:58 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:22:59 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:22:59. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:22:59. [ 17:22:59 | 0% ] processor 1 / 17. [ 17:22:59 | 6% ] processor 2 / 17. [ 17:22:59 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:22:59 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:22:59 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:22:59 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:22:59 | 47% ] processor 9 / 17, remaining: 1 s. [ 17:22:59 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:22:59 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:22:59 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:00 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:00 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:00. Elapsed time: 1 s. q-pt 126: Head of Epsilon = 1.943241849478561E+000 -1.718012576244405E-019 q-pt 126: Epsilon(2,2) = 1.832294826245759E+000 -4.185334724476270E-019 q-pt 126: Head of Epsilon Inverse = 5.978112480925565E-001 9.213070793663438E-019 q-pt 126: Epsilon Inverse(2,2) = 6.271326811863256E-001 -4.024021606477965E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:23:00. [ 17:23:00 | 0% ] column 1 / 149. [ 17:23:00 | 1% ] column 3 / 149, remaining: 0 s. [ 17:23:00 | 9% ] column 15 / 149, remaining: 0 s. [ 17:23:00 | 19% ] column 30 / 149, remaining: 0 s. [ 17:23:00 | 30% ] column 45 / 149, remaining: 0 s. [ 17:23:00 | 40% ] column 60 / 149, remaining: 0 s. [ 17:23:00 | 50% ] column 75 / 149, remaining: 0 s. [ 17:23:00 | 60% ] column 90 / 149, remaining: 0 s. [ 17:23:00 | 70% ] column 105 / 149, remaining: 0 s. [ 17:23:00 | 80% ] column 120 / 149, remaining: 0 s. [ 17:23:00 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:23:00. Elapsed time: 0 s. Ok ================================================================================ 17:23:00 Dealing with q = 0.500000 0.500000 0.000000 127 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 150 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:00. [ 17:23:00 | 0% ] transition 1 / 432. [ 17:23:00 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:23:00 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:00 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:00 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:00 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:01 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:01 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:01 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:01 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:01 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:01. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:02. [ 17:23:02 | 0% ] processor 1 / 17. [ 17:23:02 | 6% ] processor 2 / 17. [ 17:23:02 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:23:02 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:23:02 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:02 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:02 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:02 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:02 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:02 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:02 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:02 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:02. Elapsed time: 1 s. q-pt 127: Head of Epsilon = 1.734792180870379E+000 -2.883083942393644E-019 q-pt 127: Epsilon(2,2) = 1.734792180864714E+000 1.213772641953372E-018 q-pt 127: Head of Epsilon Inverse = 6.555651324773440E-001 1.581160282587766E-018 q-pt 127: Epsilon Inverse(2,2) = 6.555651324779546E-001 6.156571261754053E-019 Writing dielectric matrix to file Started writing matrix with 150 column(s) at 17:23:02. [ 17:23:02 | 0% ] column 1 / 150. [ 17:23:02 | 1% ] column 3 / 150, remaining: 0 s. [ 17:23:02 | 9% ] column 15 / 150, remaining: 0 s. [ 17:23:02 | 19% ] column 30 / 150, remaining: 0 s. [ 17:23:02 | 29% ] column 45 / 150, remaining: 0 s. [ 17:23:02 | 39% ] column 60 / 150, remaining: 0 s. [ 17:23:02 | 49% ] column 75 / 150, remaining: 0 s. [ 17:23:02 | 59% ] column 90 / 150, remaining: 0 s. [ 17:23:02 | 69% ] column 105 / 150, remaining: 0 s. [ 17:23:02 | 79% ] column 120 / 150, remaining: 0 s. [ 17:23:02 | 89% ] column 135 / 150, remaining: 0 s. [ 17:23:02 | 99% ] column 150 / 150, remaining: 0 s. Finished writing matrix at 17:23:02. Elapsed time: 0 s. Ok ================================================================================ 17:23:02 Dealing with q = 0.500000 0.500000 0.166667 128 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 146 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:02. [ 17:23:02 | 0% ] transition 1 / 432. [ 17:23:02 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:23:02 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:03 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:03 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:03 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:03 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:03 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:04 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:04 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:04 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:04. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:04. [ 17:23:04 | 0% ] processor 1 / 17. [ 17:23:04 | 6% ] processor 2 / 17. [ 17:23:04 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:23:04 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:04 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:04 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:05 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:05 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:05 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:05 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:05 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:05 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:05. Elapsed time: 1 s. q-pt 128: Head of Epsilon = 1.725968245597194E+000 1.534078595302140E-018 q-pt 128: Epsilon(2,2) = 1.737801937877200E+000 8.128569234380508E-019 q-pt 128: Head of Epsilon Inverse = 6.564993469860664E-001 1.071093518063868E-018 q-pt 128: Epsilon Inverse(2,2) = 6.563198183609442E-001 -6.886242593665812E-019 Writing dielectric matrix to file Started writing matrix with 146 column(s) at 17:23:05. [ 17:23:05 | 0% ] column 1 / 146. [ 17:23:05 | 1% ] column 3 / 146, remaining: 0 s. [ 17:23:05 | 10% ] column 15 / 146, remaining: 0 s. [ 17:23:05 | 20% ] column 30 / 146, remaining: 0 s. [ 17:23:05 | 29% ] column 44 / 146, remaining: 0 s. [ 17:23:05 | 40% ] column 59 / 146, remaining: 0 s. [ 17:23:05 | 49% ] column 73 / 146, remaining: 0 s. [ 17:23:05 | 60% ] column 88 / 146, remaining: 0 s. [ 17:23:05 | 70% ] column 103 / 146, remaining: 0 s. [ 17:23:05 | 79% ] column 117 / 146, remaining: 0 s. [ 17:23:05 | 90% ] column 132 / 146, remaining: 0 s. [ 17:23:05 | 99% ] column 146 / 146, remaining: 0 s. Finished writing matrix at 17:23:05. Elapsed time: 0 s. Ok ================================================================================ 17:23:05 Dealing with q = 0.500000 0.500000 0.333333 129 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 146 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:05. [ 17:23:05 | 0% ] transition 1 / 432. [ 17:23:05 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:23:05 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:05 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:05 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:06 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:06 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:06 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:06 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:06 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:07 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:07. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:07. [ 17:23:07 | 0% ] processor 1 / 17. [ 17:23:07 | 6% ] processor 2 / 17. [ 17:23:07 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:23:07 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:07 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:23:07 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:23:07 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:07 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:07 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:07 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:07 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:07 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:07. Elapsed time: 1 s. q-pt 129: Head of Epsilon = 1.711396061452637E+000 2.113791829767340E-019 q-pt 129: Epsilon(2,2) = 1.734497716590000E+000 -6.761657561540173E-019 q-pt 129: Head of Epsilon Inverse = 6.596278688758846E-001 1.162303369629340E-018 q-pt 129: Epsilon Inverse(2,2) = 6.587697188925707E-001 -1.891542872979867E-018 Writing dielectric matrix to file Started writing matrix with 146 column(s) at 17:23:08. [ 17:23:08 | 0% ] column 1 / 146. [ 17:23:08 | 1% ] column 3 / 146, remaining: 0 s. [ 17:23:08 | 10% ] column 15 / 146, remaining: 0 s. [ 17:23:08 | 20% ] column 30 / 146, remaining: 0 s. [ 17:23:08 | 29% ] column 44 / 146, remaining: 0 s. [ 17:23:08 | 40% ] column 59 / 146, remaining: 0 s. [ 17:23:08 | 49% ] column 73 / 146, remaining: 0 s. [ 17:23:08 | 60% ] column 88 / 146, remaining: 0 s. [ 17:23:08 | 70% ] column 103 / 146, remaining: 0 s. [ 17:23:08 | 79% ] column 117 / 146, remaining: 0 s. [ 17:23:08 | 90% ] column 132 / 146, remaining: 0 s. [ 17:23:08 | 99% ] column 146 / 146, remaining: 0 s. Finished writing matrix at 17:23:08. Elapsed time: 0 s. Ok ================================================================================ 17:23:08 Dealing with q = 0.500000 0.500000 0.500000 130 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 156 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:08. [ 17:23:08 | 0% ] transition 1 / 432. [ 17:23:08 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:23:08 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:08 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:08 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:08 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:09 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:09 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:09 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:09 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:09 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:10. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:10. [ 17:23:10 | 0% ] processor 1 / 17. [ 17:23:10 | 6% ] processor 2 / 17. [ 17:23:10 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:23:10 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:10 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:10 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:10 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:10 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:10 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:10 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:10 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:10 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:10. Elapsed time: 1 s. q-pt 130: Head of Epsilon = 1.724078730160136E+000 1.055705990625025E-018 q-pt 130: Epsilon(2,2) = 1.690957589775607E+000 -1.244102410846537E-019 q-pt 130: Head of Epsilon Inverse = 6.631761825897203E-001 -5.650571497924169E-020 q-pt 130: Epsilon Inverse(2,2) = 6.654569235083237E-001 1.587930980435989E-018 Writing dielectric matrix to file Started writing matrix with 156 column(s) at 17:23:10. [ 17:23:10 | 0% ] column 1 / 156. [ 17:23:10 | 1% ] column 3 / 156, remaining: 0 s. [ 17:23:10 | 10% ] column 16 / 156, remaining: 0 s. [ 17:23:10 | 20% ] column 32 / 156, remaining: 0 s. [ 17:23:10 | 29% ] column 47 / 156, remaining: 0 s. [ 17:23:10 | 40% ] column 63 / 156, remaining: 0 s. [ 17:23:10 | 49% ] column 78 / 156, remaining: 0 s. [ 17:23:10 | 60% ] column 94 / 156, remaining: 0 s. [ 17:23:10 | 70% ] column 110 / 156, remaining: 0 s. [ 17:23:10 | 79% ] column 125 / 156, remaining: 0 s. [ 17:23:10 | 90% ] column 141 / 156, remaining: 0 s. [ 17:23:10 | 99% ] column 156 / 156, remaining: 0 s. Finished writing matrix at 17:23:10. Elapsed time: 0 s. Ok ================================================================================ 17:23:10 Dealing with q = 0.500000 0.500000 0.666667 131 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 146 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:10. [ 17:23:10 | 0% ] transition 1 / 432. [ 17:23:10 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:23:10 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:11 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:23:11 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:11 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:11 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:11 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:12 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:12 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:12 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:12. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:12. [ 17:23:12 | 0% ] processor 1 / 17. [ 17:23:12 | 6% ] processor 2 / 17. [ 17:23:12 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:23:12 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:23:12 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:12 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:12 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:12 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:13 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:13 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:13 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:13 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:13. Elapsed time: 1 s. q-pt 131: Head of Epsilon = 1.734497716595949E+000 1.117771468718492E-019 q-pt 131: Epsilon(2,2) = 1.711396061446521E+000 3.483319826209505E-019 q-pt 131: Head of Epsilon Inverse = 6.587697188918030E-001 9.580204157673807E-019 q-pt 131: Epsilon Inverse(2,2) = 6.596278688766836E-001 -2.038588673994099E-019 Writing dielectric matrix to file Started writing matrix with 146 column(s) at 17:23:13. [ 17:23:13 | 0% ] column 1 / 146. [ 17:23:13 | 1% ] column 3 / 146, remaining: 0 s. [ 17:23:13 | 10% ] column 15 / 146, remaining: 0 s. [ 17:23:13 | 20% ] column 30 / 146, remaining: 0 s. [ 17:23:13 | 29% ] column 44 / 146, remaining: 0 s. [ 17:23:13 | 40% ] column 59 / 146, remaining: 0 s. [ 17:23:13 | 49% ] column 73 / 146, remaining: 0 s. [ 17:23:13 | 60% ] column 88 / 146, remaining: 0 s. [ 17:23:13 | 70% ] column 103 / 146, remaining: 0 s. [ 17:23:13 | 79% ] column 117 / 146, remaining: 0 s. [ 17:23:13 | 90% ] column 132 / 146, remaining: 0 s. [ 17:23:13 | 99% ] column 146 / 146, remaining: 0 s. Finished writing matrix at 17:23:13. Elapsed time: 0 s. Ok ================================================================================ 17:23:13 Dealing with q = 0.500000 0.500000 0.833333 132 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 146 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:13. [ 17:23:13 | 0% ] transition 1 / 432. [ 17:23:13 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:23:13 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:13 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:13 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:13 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:14 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:14 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:14 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:14 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:14 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:15. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:15. [ 17:23:15 | 0% ] processor 1 / 17. [ 17:23:15 | 6% ] processor 2 / 17. [ 17:23:15 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:23:15 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:23:15 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:15 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:15 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:15 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:15 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:15 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:15 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:15 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:15. Elapsed time: 1 s. q-pt 132: Head of Epsilon = 1.737801937883030E+000 2.660810964424191E-019 q-pt 132: Epsilon(2,2) = 1.725968245591249E+000 4.072050316476183E-019 q-pt 132: Head of Epsilon Inverse = 6.563198183603177E-001 1.077729630485158E-018 q-pt 132: Epsilon Inverse(2,2) = 6.564993469867821E-001 -6.745158833621361E-019 Writing dielectric matrix to file Started writing matrix with 146 column(s) at 17:23:15. [ 17:23:15 | 0% ] column 1 / 146. [ 17:23:15 | 1% ] column 3 / 146, remaining: 0 s. [ 17:23:15 | 10% ] column 15 / 146, remaining: 0 s. [ 17:23:15 | 20% ] column 30 / 146, remaining: 0 s. [ 17:23:15 | 29% ] column 44 / 146, remaining: 0 s. [ 17:23:15 | 40% ] column 59 / 146, remaining: 0 s. [ 17:23:15 | 49% ] column 73 / 146, remaining: 0 s. [ 17:23:15 | 60% ] column 88 / 146, remaining: 0 s. [ 17:23:15 | 70% ] column 103 / 146, remaining: 0 s. [ 17:23:15 | 79% ] column 117 / 146, remaining: 0 s. [ 17:23:15 | 90% ] column 132 / 146, remaining: 0 s. [ 17:23:15 | 99% ] column 146 / 146, remaining: 0 s. Finished writing matrix at 17:23:15. Elapsed time: 0 s. Ok ================================================================================ 17:23:15 Dealing with q = 0.500000 0.666667 0.000000 133 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 153 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:15. [ 17:23:15 | 0% ] transition 1 / 432. [ 17:23:15 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:23:16 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:16 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:16 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:16 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:16 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:16 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:17 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:17 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:17 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:17. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:17. [ 17:23:17 | 0% ] processor 1 / 17. [ 17:23:17 | 6% ] processor 2 / 17. [ 17:23:17 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:23:17 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:23:17 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:17 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:17 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:18 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:18 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:18 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:18 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:18 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:18. Elapsed time: 1 s. q-pt 133: Head of Epsilon = 1.950317738517133E+000 1.421971065460467E-018 q-pt 133: Epsilon(2,2) = 1.779804674030228E+000 -9.346330511602750E-020 q-pt 133: Head of Epsilon Inverse = 5.956084519150420E-001 -9.759645301762728E-020 q-pt 133: Epsilon Inverse(2,2) = 6.433984836693154E-001 -3.205867116203851E-018 Writing dielectric matrix to file Started writing matrix with 153 column(s) at 17:23:18. [ 17:23:18 | 0% ] column 1 / 153. [ 17:23:18 | 1% ] column 3 / 153, remaining: 0 s. [ 17:23:18 | 10% ] column 16 / 153, remaining: 0 s. [ 17:23:18 | 20% ] column 31 / 153, remaining: 0 s. [ 17:23:18 | 29% ] column 46 / 153, remaining: 0 s. [ 17:23:18 | 40% ] column 62 / 153, remaining: 0 s. [ 17:23:18 | 50% ] column 77 / 153, remaining: 0 s. [ 17:23:18 | 59% ] column 92 / 153, remaining: 0 s. [ 17:23:18 | 70% ] column 108 / 153, remaining: 0 s. [ 17:23:18 | 80% ] column 123 / 153, remaining: 0 s. [ 17:23:18 | 90% ] column 138 / 153, remaining: 0 s. Finished writing matrix at 17:23:18. Elapsed time: 0 s. Ok ================================================================================ 17:23:18 Dealing with q = 0.500000 0.666667 0.166667 134 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:18. [ 17:23:18 | 0% ] transition 1 / 432. [ 17:23:18 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:23:18 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:18 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:18 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:19 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:19 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:19 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:19 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:19 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:20 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:20. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:20. [ 17:23:20 | 0% ] processor 1 / 17. [ 17:23:20 | 6% ] processor 2 / 17. [ 17:23:20 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:23:20 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:20 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:20 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:20 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:20 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:20 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:20 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:20 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:20 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:21. Elapsed time: 1 s. q-pt 134: Head of Epsilon = 1.943241849476320E+000 1.506463886684718E-018 q-pt 134: Epsilon(2,2) = 1.832294826242935E+000 2.065758329478367E-019 q-pt 134: Head of Epsilon Inverse = 5.978112480925221E-001 5.181569869796554E-019 q-pt 134: Epsilon Inverse(2,2) = 6.271326811864352E-001 -1.652140723547759E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:23:21. [ 17:23:21 | 0% ] column 1 / 149. [ 17:23:21 | 1% ] column 3 / 149, remaining: 0 s. [ 17:23:21 | 9% ] column 15 / 149, remaining: 0 s. [ 17:23:21 | 19% ] column 30 / 149, remaining: 0 s. [ 17:23:21 | 30% ] column 45 / 149, remaining: 0 s. [ 17:23:21 | 40% ] column 60 / 149, remaining: 0 s. [ 17:23:21 | 50% ] column 75 / 149, remaining: 0 s. [ 17:23:21 | 60% ] column 90 / 149, remaining: 0 s. [ 17:23:21 | 70% ] column 105 / 149, remaining: 0 s. [ 17:23:21 | 80% ] column 120 / 149, remaining: 0 s. [ 17:23:21 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:23:21. Elapsed time: 0 s. Ok ================================================================================ 17:23:21 Dealing with q = 0.500000 0.666667 0.333333 135 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:21. [ 17:23:21 | 0% ] transition 1 / 432. [ 17:23:21 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:23:21 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:21 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:21 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:21 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:21 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:22 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:22 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:22 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:22 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:22. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:22. [ 17:23:22 | 0% ] processor 1 / 17. [ 17:23:23 | 6% ] processor 2 / 17. [ 17:23:23 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:23:23 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:23 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:23 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:23 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:23 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:23 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:23 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:23 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:23 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:23. Elapsed time: 1 s. q-pt 135: Head of Epsilon = 1.927237328377770E+000 1.523856777396859E-018 q-pt 135: Epsilon(2,2) = 1.877067395116263E+000 -1.116366091043291E-018 q-pt 135: Head of Epsilon Inverse = 6.020873276263601E-001 2.679771944318382E-020 q-pt 135: Epsilon Inverse(2,2) = 6.139351503685053E-001 -1.055320124219926E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:23:23. [ 17:23:23 | 0% ] column 1 / 149. [ 17:23:23 | 1% ] column 3 / 149, remaining: 0 s. [ 17:23:23 | 9% ] column 15 / 149, remaining: 0 s. [ 17:23:23 | 19% ] column 30 / 149, remaining: 0 s. [ 17:23:23 | 30% ] column 45 / 149, remaining: 0 s. [ 17:23:23 | 40% ] column 60 / 149, remaining: 0 s. [ 17:23:23 | 50% ] column 75 / 149, remaining: 0 s. [ 17:23:23 | 60% ] column 90 / 149, remaining: 0 s. [ 17:23:23 | 70% ] column 105 / 149, remaining: 0 s. [ 17:23:23 | 80% ] column 120 / 149, remaining: 0 s. [ 17:23:23 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:23:23. Elapsed time: 0 s. Ok ================================================================================ 17:23:23 Dealing with q = 0.500000 0.666667 0.500000 136 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 148 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:23. [ 17:23:23 | 0% ] transition 1 / 432. [ 17:23:23 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:23:24 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:24 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:24 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:24 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:24 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:25 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:25 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:25 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:25 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:25. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:25. [ 17:23:25 | 0% ] processor 1 / 17. [ 17:23:25 | 6% ] processor 2 / 17. [ 17:23:25 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:23:25 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:25 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:26 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:26 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:26 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:26 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:26 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:26 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:26 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:26. Elapsed time: 1 s. q-pt 136: Head of Epsilon = 1.911894119081994E+000 9.673233116621863E-019 q-pt 136: Epsilon(2,2) = 1.902175326064347E+000 6.060098644931574E-019 q-pt 136: Head of Epsilon Inverse = 6.042641821764588E-001 1.116597387333338E-018 q-pt 136: Epsilon Inverse(2,2) = 6.086548313446619E-001 2.080847634060779E-018 Writing dielectric matrix to file Started writing matrix with 148 column(s) at 17:23:26. [ 17:23:26 | 0% ] column 1 / 148. [ 17:23:26 | 1% ] column 3 / 148, remaining: 0 s. [ 17:23:26 | 9% ] column 15 / 148, remaining: 0 s. [ 17:23:26 | 20% ] column 30 / 148, remaining: 0 s. [ 17:23:26 | 30% ] column 45 / 148, remaining: 0 s. [ 17:23:26 | 40% ] column 60 / 148, remaining: 0 s. [ 17:23:26 | 50% ] column 75 / 148, remaining: 0 s. [ 17:23:26 | 59% ] column 89 / 148, remaining: 0 s. [ 17:23:26 | 70% ] column 104 / 148, remaining: 0 s. [ 17:23:26 | 80% ] column 119 / 148, remaining: 0 s. [ 17:23:26 | 90% ] column 134 / 148, remaining: 0 s. Finished writing matrix at 17:23:26. Elapsed time: 0 s. Ok ================================================================================ 17:23:26 Dealing with q = 0.500000 0.666667 0.666667 137 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:26. [ 17:23:26 | 0% ] transition 1 / 432. [ 17:23:26 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:23:26 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:26 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:27 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:27 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:27 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:27 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:27 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:27 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:28 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:28. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:28. [ 17:23:28 | 0% ] processor 1 / 17. [ 17:23:28 | 6% ] processor 2 / 17. [ 17:23:28 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:23:28 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:23:28 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:23:28 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:28 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:28 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:28 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:28 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:29 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:29 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:29. Elapsed time: 1 s. q-pt 137: Head of Epsilon = 1.935557937682518E+000 1.459532531063770E-018 q-pt 137: Epsilon(2,2) = 1.867977346498658E+000 -5.747596721857632E-019 q-pt 137: Head of Epsilon Inverse = 5.982540806680132E-001 1.142417060629233E-018 q-pt 137: Epsilon Inverse(2,2) = 6.180062295611315E-001 1.888983299542845E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:23:29. [ 17:23:29 | 0% ] column 1 / 149. [ 17:23:29 | 1% ] column 3 / 149, remaining: 0 s. [ 17:23:29 | 9% ] column 15 / 149, remaining: 0 s. [ 17:23:29 | 19% ] column 30 / 149, remaining: 0 s. [ 17:23:29 | 30% ] column 45 / 149, remaining: 0 s. [ 17:23:29 | 40% ] column 60 / 149, remaining: 0 s. [ 17:23:29 | 50% ] column 75 / 149, remaining: 0 s. [ 17:23:29 | 60% ] column 90 / 149, remaining: 0 s. [ 17:23:29 | 70% ] column 105 / 149, remaining: 0 s. [ 17:23:29 | 80% ] column 120 / 149, remaining: 0 s. [ 17:23:29 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:23:29. Elapsed time: 0 s. Ok ================================================================================ 17:23:29 Dealing with q = 0.500000 0.666667 0.833333 138 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:29. [ 17:23:29 | 0% ] transition 1 / 432. [ 17:23:29 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:23:29 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:29 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:23:29 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:29 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:30 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:30 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:30 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:30 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:30 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:30. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:30. [ 17:23:30 | 0% ] processor 1 / 17. [ 17:23:31 | 6% ] processor 2 / 17. [ 17:23:31 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:23:31 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:31 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:31 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:31 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:31 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:31 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:31 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:31 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:31 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:31. Elapsed time: 1 s. q-pt 138: Head of Epsilon = 1.948072968359345E+000 -1.468346189999665E-019 q-pt 138: Epsilon(2,2) = 1.825197823490772E+000 1.041522132215003E-018 q-pt 138: Head of Epsilon Inverse = 5.955044010350974E-001 -7.268021372793393E-019 q-pt 138: Epsilon Inverse(2,2) = 6.304336904914164E-001 -1.756550259791008E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:23:31. [ 17:23:31 | 0% ] column 1 / 149. [ 17:23:31 | 1% ] column 3 / 149, remaining: 0 s. [ 17:23:31 | 9% ] column 15 / 149, remaining: 0 s. [ 17:23:31 | 19% ] column 30 / 149, remaining: 0 s. [ 17:23:31 | 30% ] column 45 / 149, remaining: 0 s. [ 17:23:31 | 40% ] column 60 / 149, remaining: 0 s. [ 17:23:31 | 50% ] column 75 / 149, remaining: 0 s. [ 17:23:31 | 60% ] column 90 / 149, remaining: 0 s. [ 17:23:31 | 70% ] column 105 / 149, remaining: 0 s. [ 17:23:31 | 80% ] column 120 / 149, remaining: 0 s. [ 17:23:31 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:23:31. Elapsed time: 0 s. Ok ================================================================================ 17:23:31 Dealing with q = 0.500000 0.833333 0.000000 139 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 153 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:31. [ 17:23:31 | 0% ] transition 1 / 432. [ 17:23:31 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:23:31 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:32 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:23:32 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:32 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:32 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:32 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:32 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:33 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:33 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:33. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:33. [ 17:23:33 | 0% ] processor 1 / 17. [ 17:23:33 | 6% ] processor 2 / 17. [ 17:23:33 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:23:33 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:33 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:33 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:33 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:33 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:33 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:34 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:34 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:34 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:34. Elapsed time: 1 s. q-pt 139: Head of Epsilon = 2.078771037795099E+000 -2.521003102094431E-018 q-pt 139: Epsilon(2,2) = 1.880215577508366E+000 1.747549470071912E-018 q-pt 139: Head of Epsilon Inverse = 5.762498368715017E-001 9.729907616683433E-019 q-pt 139: Epsilon Inverse(2,2) = 6.272242687004678E-001 -8.433598870294341E-019 Writing dielectric matrix to file Started writing matrix with 153 column(s) at 17:23:34. [ 17:23:34 | 0% ] column 1 / 153. [ 17:23:34 | 1% ] column 3 / 153, remaining: 0 s. [ 17:23:34 | 10% ] column 16 / 153, remaining: 0 s. [ 17:23:34 | 20% ] column 31 / 153, remaining: 0 s. [ 17:23:34 | 29% ] column 46 / 153, remaining: 0 s. [ 17:23:34 | 40% ] column 62 / 153, remaining: 0 s. [ 17:23:34 | 50% ] column 77 / 153, remaining: 0 s. [ 17:23:34 | 59% ] column 92 / 153, remaining: 0 s. [ 17:23:34 | 70% ] column 108 / 153, remaining: 0 s. [ 17:23:34 | 80% ] column 123 / 153, remaining: 0 s. [ 17:23:34 | 90% ] column 138 / 153, remaining: 0 s. Finished writing matrix at 17:23:34. Elapsed time: 0 s. Ok ================================================================================ 17:23:34 Dealing with q = 0.500000 0.833333 0.166667 140 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:34. [ 17:23:34 | 0% ] transition 1 / 432. [ 17:23:34 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:23:34 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:34 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:23:34 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:34 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:35 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:35 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:35 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:35 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:35 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:35. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:36. [ 17:23:36 | 0% ] processor 1 / 17. [ 17:23:36 | 6% ] processor 2 / 17. [ 17:23:36 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:23:36 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:36 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:36 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:36 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:36 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:36 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:36 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:36 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:36 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:36. Elapsed time: 1 s. q-pt 140: Head of Epsilon = 2.057745533133517E+000 7.779269594172196E-019 q-pt 140: Epsilon(2,2) = 1.947878945173317E+000 2.467789971220435E-018 q-pt 140: Head of Epsilon Inverse = 5.797457905114765E-001 -1.355700207911822E-018 q-pt 140: Epsilon Inverse(2,2) = 6.089331464551649E-001 -1.442287312727785E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:23:36. [ 17:23:36 | 0% ] column 1 / 149. [ 17:23:36 | 1% ] column 3 / 149, remaining: 0 s. [ 17:23:36 | 9% ] column 15 / 149, remaining: 0 s. [ 17:23:36 | 19% ] column 30 / 149, remaining: 0 s. [ 17:23:36 | 30% ] column 45 / 149, remaining: 0 s. [ 17:23:36 | 40% ] column 60 / 149, remaining: 0 s. [ 17:23:36 | 50% ] column 75 / 149, remaining: 0 s. [ 17:23:36 | 60% ] column 90 / 149, remaining: 0 s. [ 17:23:36 | 70% ] column 105 / 149, remaining: 0 s. [ 17:23:36 | 80% ] column 120 / 149, remaining: 0 s. [ 17:23:36 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:23:36. Elapsed time: 0 s. Ok ================================================================================ 17:23:36 Dealing with q = 0.500000 0.833333 0.333333 141 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:36. [ 17:23:36 | 0% ] transition 1 / 432. [ 17:23:36 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:23:36 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:37 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:37 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:37 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:37 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:37 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:38 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:38 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:38 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:38. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:38. [ 17:23:38 | 0% ] processor 1 / 17. [ 17:23:38 | 6% ] processor 2 / 17. [ 17:23:38 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:23:38 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:38 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:38 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:38 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:38 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:39 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:39 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:39 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:39 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:39. Elapsed time: 1 s. q-pt 141: Head of Epsilon = 2.024463574368276E+000 2.685951935189277E-019 q-pt 141: Epsilon(2,2) = 2.005393041902727E+000 2.728559225413380E-018 q-pt 141: Head of Epsilon Inverse = 5.857775878278559E-001 4.966050020355593E-019 q-pt 141: Epsilon Inverse(2,2) = 5.942894367177950E-001 -1.609898346294993E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:23:39. [ 17:23:39 | 0% ] column 1 / 149. [ 17:23:39 | 1% ] column 3 / 149, remaining: 4 s. [ 17:23:39 | 9% ] column 15 / 149, remaining: 2 s. [ 17:23:39 | 19% ] column 30 / 149, remaining: 1 s. [ 17:23:39 | 30% ] column 45 / 149, remaining: 1 s. [ 17:23:39 | 40% ] column 60 / 149, remaining: 0 s. [ 17:23:39 | 50% ] column 75 / 149, remaining: 0 s. [ 17:23:39 | 60% ] column 90 / 149, remaining: 0 s. [ 17:23:39 | 70% ] column 105 / 149, remaining: 0 s. [ 17:23:39 | 80% ] column 120 / 149, remaining: 0 s. [ 17:23:39 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:23:39. Elapsed time: 0 s. Ok ================================================================================ 17:23:39 Dealing with q = 0.500000 0.833333 0.500000 142 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 148 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:39. [ 17:23:39 | 0% ] transition 1 / 432. [ 17:23:39 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:23:39 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:39 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:40 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:40 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:40 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:40 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:40 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:40 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:41 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:41. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:41. [ 17:23:41 | 0% ] processor 1 / 17. [ 17:23:41 | 6% ] processor 2 / 17. [ 17:23:41 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:23:41 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:23:41 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:41 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:41 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:41 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:41 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:41 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:41 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:41 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:41. Elapsed time: 1 s. q-pt 142: Head of Epsilon = 2.048915076359224E+000 -2.626042746112505E-018 q-pt 142: Epsilon(2,2) = 1.980702274220012E+000 1.154375698553631E-018 q-pt 142: Head of Epsilon Inverse = 5.838519450952566E-001 3.296945888846203E-019 q-pt 142: Epsilon Inverse(2,2) = 5.945224718418503E-001 -1.111904903615592E-018 Writing dielectric matrix to file Started writing matrix with 148 column(s) at 17:23:42. [ 17:23:42 | 0% ] column 1 / 148. [ 17:23:42 | 1% ] column 3 / 148, remaining: 0 s. [ 17:23:42 | 9% ] column 15 / 148, remaining: 0 s. [ 17:23:42 | 20% ] column 30 / 148, remaining: 0 s. [ 17:23:42 | 30% ] column 45 / 148, remaining: 0 s. [ 17:23:42 | 40% ] column 60 / 148, remaining: 0 s. [ 17:23:42 | 50% ] column 75 / 148, remaining: 0 s. [ 17:23:42 | 59% ] column 89 / 148, remaining: 0 s. [ 17:23:42 | 70% ] column 104 / 148, remaining: 0 s. [ 17:23:42 | 80% ] column 119 / 148, remaining: 0 s. [ 17:23:42 | 90% ] column 134 / 148, remaining: 0 s. Finished writing matrix at 17:23:42. Elapsed time: 0 s. Ok ================================================================================ 17:23:42 Dealing with q = 0.500000 0.833333 0.666667 143 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:42. [ 17:23:42 | 0% ] transition 1 / 432. [ 17:23:42 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:23:42 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:42 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:42 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:42 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:42 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:43 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:43 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:43 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:43 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:43. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:43. [ 17:23:43 | 0% ] processor 1 / 17. [ 17:23:43 | 6% ] processor 2 / 17. [ 17:23:43 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:23:44 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:23:44 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:23:44 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:23:44 | 47% ] processor 9 / 17, remaining: 1 s. [ 17:23:44 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:44 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:44 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:44 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:44 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:44. Elapsed time: 1 s. q-pt 143: Head of Epsilon = 2.075854653943215E+000 6.420272490716555E-019 q-pt 143: Epsilon(2,2) = 1.928141470794661E+000 3.779509609822068E-019 q-pt 143: Head of Epsilon Inverse = 5.776842174718066E-001 -2.092596793478494E-019 q-pt 143: Epsilon Inverse(2,2) = 6.063234384251883E-001 9.106143825901357E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:23:44. [ 17:23:44 | 0% ] column 1 / 149. [ 17:23:44 | 1% ] column 3 / 149, remaining: 0 s. [ 17:23:44 | 9% ] column 15 / 149, remaining: 0 s. [ 17:23:44 | 19% ] column 30 / 149, remaining: 0 s. [ 17:23:44 | 30% ] column 45 / 149, remaining: 0 s. [ 17:23:44 | 40% ] column 60 / 149, remaining: 0 s. [ 17:23:44 | 50% ] column 75 / 149, remaining: 0 s. [ 17:23:44 | 60% ] column 90 / 149, remaining: 0 s. [ 17:23:44 | 70% ] column 105 / 149, remaining: 0 s. [ 17:23:44 | 80% ] column 120 / 149, remaining: 0 s. [ 17:23:44 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:23:44. Elapsed time: 0 s. Ok ================================================================================ 17:23:44 Dealing with q = 0.500000 0.833333 0.833333 144 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:44. [ 17:23:44 | 0% ] transition 1 / 432. [ 17:23:44 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:23:44 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:45 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:45 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:45 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:45 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:45 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:45 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:46 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:46 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:46. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:46. [ 17:23:46 | 0% ] processor 1 / 17. [ 17:23:46 | 6% ] processor 2 / 17. [ 17:23:46 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:23:46 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:46 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:23:46 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:46 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:46 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:47 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:47 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:47 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:47 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:47. Elapsed time: 1 s. q-pt 144: Head of Epsilon = 2.085469064801566E+000 1.281334070027059E-018 q-pt 144: Epsilon(2,2) = 1.868695681004105E+000 3.883454582093856E-019 q-pt 144: Head of Epsilon Inverse = 5.753459038217763E-001 3.706832277719261E-019 q-pt 144: Epsilon Inverse(2,2) = 6.213019017422990E-001 -3.201768509208216E-019 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:23:47. [ 17:23:47 | 0% ] column 1 / 149. [ 17:23:47 | 1% ] column 3 / 149, remaining: 0 s. [ 17:23:47 | 9% ] column 15 / 149, remaining: 0 s. [ 17:23:47 | 19% ] column 30 / 149, remaining: 0 s. [ 17:23:47 | 30% ] column 45 / 149, remaining: 0 s. [ 17:23:47 | 40% ] column 60 / 149, remaining: 0 s. [ 17:23:47 | 50% ] column 75 / 149, remaining: 0 s. [ 17:23:47 | 60% ] column 90 / 149, remaining: 0 s. [ 17:23:47 | 70% ] column 105 / 149, remaining: 0 s. [ 17:23:47 | 80% ] column 120 / 149, remaining: 0 s. [ 17:23:47 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:23:47. Elapsed time: 0 s. Ok ================================================================================ 17:23:47 Dealing with q = 0.666667 0.000000 0.000000 145 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:47. [ 17:23:47 | 0% ] transition 1 / 432. [ 17:23:47 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:23:47 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:47 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:23:47 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:48 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:48 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:48 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:48 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:48 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:48 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:49. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:49. [ 17:23:49 | 0% ] processor 1 / 17. [ 17:23:49 | 6% ] processor 2 / 17. [ 17:23:49 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:23:49 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:49 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:23:49 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:49 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:49 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:49 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:49 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:49 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:49 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:49. Elapsed time: 1 s. q-pt 145: Head of Epsilon = 2.638114419345063E+000 2.254403562473107E-018 q-pt 145: Epsilon(2,2) = 2.048467525243791E+000 -6.410828758287207E-020 q-pt 145: Head of Epsilon Inverse = 4.764495148746530E-001 -2.601476797693210E-018 q-pt 145: Epsilon Inverse(2,2) = 5.691324321646850E-001 3.417621798872602E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:23:49. [ 17:23:49 | 0% ] column 1 / 152. [ 17:23:49 | 1% ] column 3 / 152, remaining: 0 s. [ 17:23:49 | 10% ] column 16 / 152, remaining: 0 s. [ 17:23:49 | 20% ] column 31 / 152, remaining: 0 s. [ 17:23:49 | 30% ] column 46 / 152, remaining: 0 s. [ 17:23:49 | 39% ] column 61 / 152, remaining: 0 s. [ 17:23:49 | 49% ] column 76 / 152, remaining: 0 s. [ 17:23:49 | 60% ] column 92 / 152, remaining: 0 s. [ 17:23:49 | 70% ] column 107 / 152, remaining: 0 s. [ 17:23:49 | 80% ] column 122 / 152, remaining: 0 s. [ 17:23:49 | 89% ] column 137 / 152, remaining: 0 s. [ 17:23:49 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:23:49. Elapsed time: 0 s. Ok ================================================================================ 17:23:49 Dealing with q = 0.666667 0.000000 0.166667 146 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:49. [ 17:23:49 | 0% ] transition 1 / 432. [ 17:23:49 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:23:50 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:50 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:50 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:50 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:50 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:51 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:51 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:51 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:51 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:51. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:51. [ 17:23:51 | 0% ] processor 1 / 17. [ 17:23:51 | 6% ] processor 2 / 17. [ 17:23:51 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:23:52 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:52 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:52 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:52 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:52 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:52 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:52 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:52 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:52 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:52. Elapsed time: 1 s. q-pt 146: Head of Epsilon = 2.657125654298780E+000 -1.775769406673132E-018 q-pt 146: Epsilon(2,2) = 2.163591892200818E+000 9.727687924712407E-019 q-pt 146: Head of Epsilon Inverse = 4.745432009849026E-001 9.131565507565667E-020 q-pt 146: Epsilon Inverse(2,2) = 5.449577113086471E-001 5.189816026017971E-019 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:23:52. [ 17:23:52 | 0% ] column 1 / 157. [ 17:23:52 | 1% ] column 3 / 157, remaining: 0 s. [ 17:23:52 | 10% ] column 16 / 157, remaining: 0 s. [ 17:23:52 | 20% ] column 32 / 157, remaining: 0 s. [ 17:23:52 | 30% ] column 48 / 157, remaining: 0 s. [ 17:23:52 | 39% ] column 63 / 157, remaining: 0 s. [ 17:23:52 | 50% ] column 79 / 157, remaining: 0 s. [ 17:23:52 | 60% ] column 95 / 157, remaining: 0 s. [ 17:23:52 | 69% ] column 110 / 157, remaining: 0 s. [ 17:23:52 | 80% ] column 126 / 157, remaining: 0 s. [ 17:23:52 | 90% ] column 142 / 157, remaining: 0 s. [ 17:23:52 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:23:52. Elapsed time: 0 s. Ok ================================================================================ 17:23:52 Dealing with q = 0.666667 0.000000 0.333333 147 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:52. [ 17:23:52 | 0% ] transition 1 / 432. [ 17:23:52 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:23:52 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:52 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:53 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:53 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:53 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:53 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:53 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:54 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:54 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:54. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:54. [ 17:23:54 | 0% ] processor 1 / 17. [ 17:23:54 | 6% ] processor 2 / 17. [ 17:23:54 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:23:54 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:54 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:23:54 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:54 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:54 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:54 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:54 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:54 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:55 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:55. Elapsed time: 1 s. q-pt 147: Head of Epsilon = 2.634187957185674E+000 2.496153625172131E-018 q-pt 147: Epsilon(2,2) = 2.280384277359057E+000 -1.407728472071662E-018 q-pt 147: Head of Epsilon Inverse = 4.774630979051331E-001 3.335990596486513E-018 q-pt 147: Epsilon Inverse(2,2) = 5.237923485934506E-001 -1.702578783087829E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:23:55. [ 17:23:55 | 0% ] column 1 / 152. [ 17:23:55 | 1% ] column 3 / 152, remaining: 0 s. [ 17:23:55 | 10% ] column 16 / 152, remaining: 0 s. [ 17:23:55 | 20% ] column 31 / 152, remaining: 0 s. [ 17:23:55 | 30% ] column 46 / 152, remaining: 0 s. [ 17:23:55 | 39% ] column 61 / 152, remaining: 0 s. [ 17:23:55 | 49% ] column 76 / 152, remaining: 0 s. [ 17:23:55 | 60% ] column 92 / 152, remaining: 0 s. [ 17:23:55 | 70% ] column 107 / 152, remaining: 0 s. [ 17:23:55 | 80% ] column 122 / 152, remaining: 0 s. [ 17:23:55 | 89% ] column 137 / 152, remaining: 0 s. [ 17:23:55 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:23:55. Elapsed time: 0 s. Ok ================================================================================ 17:23:55 Dealing with q = 0.666667 0.000000 0.500000 148 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:55. [ 17:23:55 | 0% ] transition 1 / 432. [ 17:23:55 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:23:55 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:55 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:23:55 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:55 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:56 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:56 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:56 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:56 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:56 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:56. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:57. [ 17:23:57 | 0% ] processor 1 / 17. [ 17:23:57 | 6% ] processor 2 / 17. [ 17:23:57 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:23:57 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:23:57 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:23:57 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:23:57 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:23:57 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:23:57 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:23:57 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:23:57 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:23:57 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:23:57. Elapsed time: 1 s. q-pt 148: Head of Epsilon = 2.393846014807912E+000 3.230770861679700E-018 q-pt 148: Epsilon(2,2) = 2.570944026791146E+000 -5.407084207939040E-018 q-pt 148: Head of Epsilon Inverse = 5.062778667500939E-001 -2.957135627889056E-019 q-pt 148: Epsilon Inverse(2,2) = 4.861641398148679E-001 6.329197782300583E-020 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:23:57. [ 17:23:57 | 0% ] column 1 / 152. [ 17:23:57 | 1% ] column 3 / 152, remaining: 0 s. [ 17:23:57 | 10% ] column 16 / 152, remaining: 0 s. [ 17:23:57 | 20% ] column 31 / 152, remaining: 0 s. [ 17:23:57 | 30% ] column 46 / 152, remaining: 0 s. [ 17:23:57 | 39% ] column 61 / 152, remaining: 0 s. [ 17:23:57 | 49% ] column 76 / 152, remaining: 0 s. [ 17:23:57 | 60% ] column 92 / 152, remaining: 0 s. [ 17:23:57 | 70% ] column 107 / 152, remaining: 0 s. [ 17:23:57 | 80% ] column 122 / 152, remaining: 0 s. [ 17:23:57 | 89% ] column 137 / 152, remaining: 0 s. [ 17:23:57 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:23:57. Elapsed time: 0 s. Ok ================================================================================ 17:23:57 Dealing with q = 0.666667 0.000000 0.666667 149 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:23:57. [ 17:23:57 | 0% ] transition 1 / 432. [ 17:23:57 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:23:58 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:23:58 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:23:58 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:23:58 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:23:58 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:23:59 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:23:59 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:23:59 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:23:59 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:23:59. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:23:59. [ 17:23:59 | 0% ] processor 1 / 17. [ 17:23:59 | 6% ] processor 2 / 17. [ 17:23:59 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:24:00 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:24:00 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:24:00 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:00 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:00 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:00 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:00 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:00 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:00 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:00. Elapsed time: 1 s. q-pt 149: Head of Epsilon = 2.497204625700330E+000 -1.370301958877494E-019 q-pt 149: Epsilon(2,2) = 2.474969341152960E+000 -9.694309667835753E-019 q-pt 149: Head of Epsilon Inverse = 4.925422814813879E-001 2.085915860819810E-018 q-pt 149: Epsilon Inverse(2,2) = 5.007587865404940E-001 2.534049959232726E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:24:00. [ 17:24:00 | 0% ] column 1 / 152. [ 17:24:00 | 1% ] column 3 / 152, remaining: 0 s. [ 17:24:00 | 10% ] column 16 / 152, remaining: 0 s. [ 17:24:00 | 20% ] column 31 / 152, remaining: 0 s. [ 17:24:00 | 30% ] column 46 / 152, remaining: 0 s. [ 17:24:00 | 39% ] column 61 / 152, remaining: 0 s. [ 17:24:00 | 49% ] column 76 / 152, remaining: 0 s. [ 17:24:00 | 60% ] column 92 / 152, remaining: 0 s. [ 17:24:00 | 70% ] column 107 / 152, remaining: 0 s. [ 17:24:00 | 80% ] column 122 / 152, remaining: 0 s. [ 17:24:00 | 89% ] column 137 / 152, remaining: 0 s. [ 17:24:00 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:24:00. Elapsed time: 0 s. Ok ================================================================================ 17:24:00 Dealing with q = 0.666667 0.000000 0.833333 150 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:00. [ 17:24:00 | 0% ] transition 1 / 432. [ 17:24:00 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:24:00 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:00 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:24:01 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:01 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:01 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:01 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:01 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:01 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:02 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:02. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:02. [ 17:24:02 | 0% ] processor 1 / 17. [ 17:24:02 | 6% ] processor 2 / 17. [ 17:24:02 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:02 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:24:02 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:24:02 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:02 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:02 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:02 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:02 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:03 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:03 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:03. Elapsed time: 1 s. q-pt 150: Head of Epsilon = 2.581872649253274E+000 6.832359993733953E-019 q-pt 150: Epsilon(2,2) = 2.357043766501034E+000 -3.652830250923937E-019 q-pt 150: Head of Epsilon Inverse = 4.826863267927196E-001 -3.483163654603492E-018 q-pt 150: Epsilon Inverse(2,2) = 5.208892283006331E-001 -1.306494798027069E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:24:03. [ 17:24:03 | 0% ] column 1 / 157. [ 17:24:03 | 1% ] column 3 / 157, remaining: 0 s. [ 17:24:03 | 10% ] column 16 / 157, remaining: 0 s. [ 17:24:03 | 20% ] column 32 / 157, remaining: 0 s. [ 17:24:03 | 30% ] column 48 / 157, remaining: 0 s. [ 17:24:03 | 39% ] column 63 / 157, remaining: 0 s. [ 17:24:03 | 50% ] column 79 / 157, remaining: 0 s. [ 17:24:03 | 60% ] column 95 / 157, remaining: 0 s. [ 17:24:03 | 69% ] column 110 / 157, remaining: 0 s. [ 17:24:03 | 80% ] column 126 / 157, remaining: 0 s. [ 17:24:03 | 90% ] column 142 / 157, remaining: 0 s. [ 17:24:03 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:24:03. Elapsed time: 0 s. Ok ================================================================================ 17:24:03 Dealing with q = 0.666667 0.166667 0.000000 151 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 151 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:03. [ 17:24:03 | 0% ] transition 1 / 432. [ 17:24:03 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:24:03 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:03 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:24:03 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:03 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:04 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:04 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:04 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:04 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:04 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:05. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:05. [ 17:24:05 | 0% ] processor 1 / 17. [ 17:24:05 | 6% ] processor 2 / 17. [ 17:24:05 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:05 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:24:05 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:24:05 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:05 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:05 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:05 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:05 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:05 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:05 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:05. Elapsed time: 1 s. q-pt 151: Head of Epsilon = 2.651524531347829E+000 -5.114660721975529E-019 q-pt 151: Epsilon(2,2) = 2.122778208716522E+000 1.173414431725585E-018 q-pt 151: Head of Epsilon Inverse = 4.539614294896877E-001 2.391647962451566E-018 q-pt 151: Epsilon Inverse(2,2) = 5.430851440198835E-001 1.815941457366744E-018 Writing dielectric matrix to file Started writing matrix with 151 column(s) at 17:24:05. [ 17:24:05 | 0% ] column 1 / 151. [ 17:24:05 | 1% ] column 3 / 151, remaining: 0 s. [ 17:24:05 | 10% ] column 16 / 151, remaining: 0 s. [ 17:24:05 | 20% ] column 31 / 151, remaining: 0 s. [ 17:24:05 | 30% ] column 46 / 151, remaining: 0 s. [ 17:24:05 | 40% ] column 61 / 151, remaining: 0 s. [ 17:24:05 | 50% ] column 76 / 151, remaining: 0 s. [ 17:24:05 | 60% ] column 91 / 151, remaining: 0 s. [ 17:24:05 | 70% ] column 106 / 151, remaining: 0 s. [ 17:24:05 | 79% ] column 121 / 151, remaining: 0 s. [ 17:24:05 | 89% ] column 136 / 151, remaining: 0 s. [ 17:24:05 | 99% ] column 151 / 151, remaining: 0 s. Finished writing matrix at 17:24:05. Elapsed time: 0 s. Ok ================================================================================ 17:24:05 Dealing with q = 0.666667 0.166667 0.166667 152 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:05. [ 17:24:05 | 0% ] transition 1 / 432. [ 17:24:05 | 0% ] transition 3 / 432, remaining: 3 s. [ 17:24:05 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:06 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:24:06 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:06 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:06 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:06 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:07 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:07 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:07 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:07. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:07. [ 17:24:07 | 0% ] processor 1 / 17. [ 17:24:07 | 6% ] processor 2 / 17. [ 17:24:07 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:07 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:24:07 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:24:07 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:24:07 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:08 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:08 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:08 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:08 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:08 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:08. Elapsed time: 1 s. q-pt 152: Head of Epsilon = 2.655293005430472E+000 -1.058589308363831E-018 q-pt 152: Epsilon(2,2) = 2.236264881124511E+000 1.635115922407416E-018 q-pt 152: Head of Epsilon Inverse = 4.538992097210229E-001 -8.209868577433697E-019 q-pt 152: Epsilon Inverse(2,2) = 5.186138638821517E-001 -5.520031365752592E-019 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:24:08. [ 17:24:08 | 0% ] column 1 / 155. [ 17:24:08 | 1% ] column 3 / 155, remaining: 0 s. [ 17:24:08 | 10% ] column 16 / 155, remaining: 0 s. [ 17:24:08 | 19% ] column 31 / 155, remaining: 0 s. [ 17:24:08 | 30% ] column 47 / 155, remaining: 0 s. [ 17:24:08 | 39% ] column 62 / 155, remaining: 0 s. [ 17:24:08 | 50% ] column 78 / 155, remaining: 0 s. [ 17:24:08 | 59% ] column 93 / 155, remaining: 0 s. [ 17:24:08 | 70% ] column 109 / 155, remaining: 0 s. [ 17:24:08 | 79% ] column 124 / 155, remaining: 0 s. [ 17:24:08 | 90% ] column 140 / 155, remaining: 0 s. [ 17:24:08 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:24:08. Elapsed time: 0 s. Ok ================================================================================ 17:24:08 Dealing with q = 0.666667 0.166667 0.333333 153 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:08. [ 17:24:08 | 0% ] transition 1 / 432. [ 17:24:08 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:24:08 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:08 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:24:08 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:09 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:09 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:09 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:09 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:09 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:10 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:10. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:10. [ 17:24:10 | 0% ] processor 1 / 17. [ 17:24:10 | 6% ] processor 2 / 17. [ 17:24:10 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:24:10 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:24:10 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:24:10 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:10 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:10 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:10 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:10 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:10 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:10 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:10. Elapsed time: 1 s. q-pt 153: Head of Epsilon = 2.620048858531570E+000 6.808294356769269E-019 q-pt 153: Epsilon(2,2) = 2.347707914076087E+000 8.276045738171811E-019 q-pt 153: Head of Epsilon Inverse = 4.590220465082689E-001 1.461914409025555E-018 q-pt 153: Epsilon Inverse(2,2) = 4.975609096115282E-001 -3.850191998397104E-020 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:24:10. [ 17:24:10 | 0% ] column 1 / 157. [ 17:24:10 | 1% ] column 3 / 157, remaining: 0 s. [ 17:24:10 | 10% ] column 16 / 157, remaining: 0 s. [ 17:24:10 | 20% ] column 32 / 157, remaining: 0 s. [ 17:24:10 | 30% ] column 48 / 157, remaining: 0 s. [ 17:24:10 | 39% ] column 63 / 157, remaining: 0 s. [ 17:24:10 | 50% ] column 79 / 157, remaining: 0 s. [ 17:24:10 | 60% ] column 95 / 157, remaining: 0 s. [ 17:24:10 | 69% ] column 110 / 157, remaining: 0 s. [ 17:24:10 | 80% ] column 126 / 157, remaining: 0 s. [ 17:24:10 | 90% ] column 142 / 157, remaining: 0 s. [ 17:24:10 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:24:10. Elapsed time: 0 s. Ok ================================================================================ 17:24:10 Dealing with q = 0.666667 0.166667 0.500000 154 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 160 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:10. [ 17:24:10 | 0% ] transition 1 / 432. [ 17:24:10 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:24:11 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:11 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:24:11 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:11 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:11 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:11 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:12 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:12 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:12 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:12. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:12. [ 17:24:12 | 0% ] processor 1 / 17. [ 17:24:12 | 6% ] processor 2 / 17. [ 17:24:12 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:12 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:24:12 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:24:13 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:13 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:13 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:13 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:13 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:13 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:13 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:13. Elapsed time: 1 s. q-pt 154: Head of Epsilon = 2.451858912002624E+000 2.117714465122569E-018 q-pt 154: Epsilon(2,2) = 2.549004430380691E+000 -1.975970202413445E-018 q-pt 154: Head of Epsilon Inverse = 4.805109077581271E-001 -1.249756089241182E-019 q-pt 154: Epsilon Inverse(2,2) = 4.698768517927571E-001 1.384148125832212E-019 Writing dielectric matrix to file Started writing matrix with 160 column(s) at 17:24:13. [ 17:24:13 | 0% ] column 1 / 160. [ 17:24:13 | 1% ] column 3 / 160, remaining: 0 s. [ 17:24:13 | 9% ] column 16 / 160, remaining: 0 s. [ 17:24:13 | 19% ] column 32 / 160, remaining: 0 s. [ 17:24:13 | 29% ] column 48 / 160, remaining: 0 s. [ 17:24:13 | 39% ] column 64 / 160, remaining: 0 s. [ 17:24:13 | 49% ] column 80 / 160, remaining: 0 s. [ 17:24:13 | 59% ] column 96 / 160, remaining: 0 s. [ 17:24:13 | 69% ] column 112 / 160, remaining: 0 s. [ 17:24:13 | 79% ] column 128 / 160, remaining: 0 s. [ 17:24:13 | 89% ] column 144 / 160, remaining: 0 s. [ 17:24:13 | 99% ] column 160 / 160, remaining: 0 s. Finished writing matrix at 17:24:13. Elapsed time: 0 s. Ok ================================================================================ 17:24:13 Dealing with q = 0.666667 0.166667 0.666667 155 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:13. [ 17:24:13 | 0% ] transition 1 / 432. [ 17:24:13 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:24:13 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:14 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:24:14 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:14 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:14 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:14 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:14 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:15 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:15 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:15. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:15. [ 17:24:15 | 0% ] processor 1 / 17. [ 17:24:15 | 6% ] processor 2 / 17. [ 17:24:15 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:15 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:24:15 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:24:15 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:24:15 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:15 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:16 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:16 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:16 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:16 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:16. Elapsed time: 1 s. q-pt 155: Head of Epsilon = 2.542308162279879E+000 -5.331208338891607E-018 q-pt 155: Epsilon(2,2) = 2.450415293877938E+000 2.563568316226748E-018 q-pt 155: Head of Epsilon Inverse = 4.675612488293114E-001 2.108041873893577E-018 q-pt 155: Epsilon Inverse(2,2) = 4.861578253844540E-001 1.120576384184489E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:24:16. [ 17:24:16 | 0% ] column 1 / 157. [ 17:24:16 | 1% ] column 3 / 157, remaining: 0 s. [ 17:24:16 | 10% ] column 16 / 157, remaining: 0 s. [ 17:24:16 | 20% ] column 32 / 157, remaining: 0 s. [ 17:24:16 | 30% ] column 48 / 157, remaining: 0 s. [ 17:24:16 | 39% ] column 63 / 157, remaining: 0 s. [ 17:24:16 | 50% ] column 79 / 157, remaining: 0 s. [ 17:24:16 | 60% ] column 95 / 157, remaining: 0 s. [ 17:24:16 | 69% ] column 110 / 157, remaining: 0 s. [ 17:24:16 | 80% ] column 126 / 157, remaining: 0 s. [ 17:24:16 | 90% ] column 142 / 157, remaining: 0 s. [ 17:24:16 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:24:16. Elapsed time: 0 s. Ok ================================================================================ 17:24:16 Dealing with q = 0.666667 0.166667 0.833333 156 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 155 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:16. [ 17:24:16 | 0% ] transition 1 / 432. [ 17:24:16 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:24:16 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:16 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:24:16 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:16 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:17 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:17 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:17 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:17 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:17 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:18. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:18. [ 17:24:18 | 0% ] processor 1 / 17. [ 17:24:18 | 6% ] processor 2 / 17. [ 17:24:18 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:18 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:24:18 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:24:18 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:18 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:18 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:18 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:18 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:18 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:18 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:18. Elapsed time: 1 s. q-pt 156: Head of Epsilon = 2.611559746927104E+000 9.838417886300206E-019 q-pt 156: Epsilon(2,2) = 2.334595264796649E+000 5.528974345259222E-019 q-pt 156: Head of Epsilon Inverse = 4.587279594567022E-001 -1.009968934916383E-019 q-pt 156: Epsilon Inverse(2,2) = 5.074640696475103E-001 -2.695784544318038E-018 Writing dielectric matrix to file Started writing matrix with 155 column(s) at 17:24:18. [ 17:24:18 | 0% ] column 1 / 155. [ 17:24:18 | 1% ] column 3 / 155, remaining: 0 s. [ 17:24:18 | 10% ] column 16 / 155, remaining: 0 s. [ 17:24:18 | 19% ] column 31 / 155, remaining: 0 s. [ 17:24:18 | 30% ] column 47 / 155, remaining: 0 s. [ 17:24:18 | 39% ] column 62 / 155, remaining: 0 s. [ 17:24:18 | 50% ] column 78 / 155, remaining: 0 s. [ 17:24:18 | 59% ] column 93 / 155, remaining: 0 s. [ 17:24:18 | 70% ] column 109 / 155, remaining: 0 s. [ 17:24:18 | 79% ] column 124 / 155, remaining: 0 s. [ 17:24:18 | 90% ] column 140 / 155, remaining: 0 s. [ 17:24:18 | 99% ] column 155 / 155, remaining: 0 s. Finished writing matrix at 17:24:18. Elapsed time: 0 s. Ok ================================================================================ 17:24:18 Dealing with q = 0.666667 0.333333 0.000000 157 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:18. [ 17:24:18 | 0% ] transition 1 / 432. [ 17:24:18 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:24:19 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:19 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:24:19 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:19 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:19 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:20 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:20 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:20 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:20 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:20. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:20. [ 17:24:20 | 0% ] processor 1 / 17. [ 17:24:20 | 6% ] processor 2 / 17. [ 17:24:20 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:20 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:24:21 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:24:21 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:21 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:21 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:21 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:21 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:21 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:21 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:21. Elapsed time: 1 s. q-pt 157: Head of Epsilon = 2.351060360901168E+000 -2.372027404928074E-018 q-pt 157: Epsilon(2,2) = 2.058101151517773E+000 -2.290914789201622E-019 q-pt 157: Head of Epsilon Inverse = 5.080657296872798E-001 1.455287652175270E-018 q-pt 157: Epsilon Inverse(2,2) = 5.681262693332139E-001 -1.550151874044724E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:24:21. [ 17:24:21 | 0% ] column 1 / 152. [ 17:24:21 | 1% ] column 3 / 152, remaining: 0 s. [ 17:24:21 | 10% ] column 16 / 152, remaining: 0 s. [ 17:24:21 | 20% ] column 31 / 152, remaining: 0 s. [ 17:24:21 | 30% ] column 46 / 152, remaining: 0 s. [ 17:24:21 | 39% ] column 61 / 152, remaining: 0 s. [ 17:24:21 | 49% ] column 76 / 152, remaining: 0 s. [ 17:24:21 | 60% ] column 92 / 152, remaining: 0 s. [ 17:24:21 | 70% ] column 107 / 152, remaining: 0 s. [ 17:24:21 | 80% ] column 122 / 152, remaining: 0 s. [ 17:24:21 | 89% ] column 137 / 152, remaining: 0 s. [ 17:24:21 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:24:21. Elapsed time: 0 s. Ok ================================================================================ 17:24:21 Dealing with q = 0.666667 0.333333 0.166667 158 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:21. [ 17:24:21 | 0% ] transition 1 / 432. [ 17:24:21 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:24:21 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:21 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:24:22 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:22 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:22 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:22 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:22 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:22 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:23 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:23. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:23. [ 17:24:23 | 0% ] processor 1 / 17. [ 17:24:23 | 6% ] processor 2 / 17. [ 17:24:23 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:23 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:24:23 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:24:23 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:24:23 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:23 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:23 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:23 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:23 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:23 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:24. Elapsed time: 1 s. q-pt 158: Head of Epsilon = 2.331982011037005E+000 -1.453496797942314E-018 q-pt 158: Epsilon(2,2) = 2.145599902629653E+000 -1.309076806955558E-018 q-pt 158: Head of Epsilon Inverse = 5.099473737799023E-001 1.246098981942543E-018 q-pt 158: Epsilon Inverse(2,2) = 5.482104286831428E-001 -1.403683516929826E-019 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:24:24. [ 17:24:24 | 0% ] column 1 / 157. [ 17:24:24 | 1% ] column 3 / 157, remaining: 0 s. [ 17:24:24 | 10% ] column 16 / 157, remaining: 0 s. [ 17:24:24 | 20% ] column 32 / 157, remaining: 0 s. [ 17:24:24 | 30% ] column 48 / 157, remaining: 0 s. [ 17:24:24 | 39% ] column 63 / 157, remaining: 0 s. [ 17:24:24 | 50% ] column 79 / 157, remaining: 0 s. [ 17:24:24 | 60% ] column 95 / 157, remaining: 0 s. [ 17:24:24 | 69% ] column 110 / 157, remaining: 0 s. [ 17:24:24 | 80% ] column 126 / 157, remaining: 0 s. [ 17:24:24 | 90% ] column 142 / 157, remaining: 0 s. [ 17:24:24 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:24:24. Elapsed time: 0 s. Ok ================================================================================ 17:24:24 Dealing with q = 0.666667 0.333333 0.333333 159 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:24. [ 17:24:24 | 0% ] transition 1 / 432. [ 17:24:24 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:24:24 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:24 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:24:24 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:24 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:25 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:25 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:25 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:25 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:25 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:25. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:25. [ 17:24:25 | 0% ] processor 1 / 17. [ 17:24:26 | 6% ] processor 2 / 17. [ 17:24:26 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:24:26 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:24:26 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:24:26 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:26 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:26 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:26 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:26 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:26 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:26 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:26. Elapsed time: 1 s. q-pt 159: Head of Epsilon = 2.293739241361161E+000 -1.236203088626532E-018 q-pt 159: Epsilon(2,2) = 2.222689409714739E+000 -2.318347131561867E-018 q-pt 159: Head of Epsilon Inverse = 5.152345160139391E-001 2.271043946318015E-018 q-pt 159: Epsilon Inverse(2,2) = 5.322981057333785E-001 1.670617072071221E-018 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:24:26. [ 17:24:26 | 0% ] column 1 / 152. [ 17:24:26 | 1% ] column 3 / 152, remaining: 0 s. [ 17:24:26 | 10% ] column 16 / 152, remaining: 0 s. [ 17:24:26 | 20% ] column 31 / 152, remaining: 0 s. [ 17:24:26 | 30% ] column 46 / 152, remaining: 0 s. [ 17:24:26 | 39% ] column 61 / 152, remaining: 0 s. [ 17:24:26 | 49% ] column 76 / 152, remaining: 0 s. [ 17:24:26 | 60% ] column 92 / 152, remaining: 0 s. [ 17:24:26 | 70% ] column 107 / 152, remaining: 0 s. [ 17:24:26 | 80% ] column 122 / 152, remaining: 0 s. [ 17:24:26 | 89% ] column 137 / 152, remaining: 0 s. [ 17:24:26 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:24:26. Elapsed time: 0 s. Ok ================================================================================ 17:24:26 Dealing with q = 0.666667 0.333333 0.500000 160 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:26. [ 17:24:26 | 0% ] transition 1 / 432. [ 17:24:26 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:24:26 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:26 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:24:27 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:27 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:27 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:27 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:27 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:28 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:28 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:28. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:28. [ 17:24:28 | 0% ] processor 1 / 17. [ 17:24:28 | 6% ] processor 2 / 17. [ 17:24:28 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:28 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:24:28 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:24:28 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:28 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:28 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:28 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:29 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:29 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:29 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:29. Elapsed time: 1 s. q-pt 160: Head of Epsilon = 2.284594472810905E+000 2.416148077586487E-018 q-pt 160: Epsilon(2,2) = 2.238200673087130E+000 -1.326904334831114E-018 q-pt 160: Head of Epsilon Inverse = 5.208398314891824E-001 -1.665499455162866E-018 q-pt 160: Epsilon Inverse(2,2) = 5.246394835926547E-001 2.528586343528274E-020 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:24:29. [ 17:24:29 | 0% ] column 1 / 152. [ 17:24:29 | 1% ] column 3 / 152, remaining: 0 s. [ 17:24:29 | 10% ] column 16 / 152, remaining: 0 s. [ 17:24:29 | 20% ] column 31 / 152, remaining: 0 s. [ 17:24:29 | 30% ] column 46 / 152, remaining: 0 s. [ 17:24:29 | 39% ] column 61 / 152, remaining: 0 s. [ 17:24:29 | 49% ] column 76 / 152, remaining: 0 s. [ 17:24:29 | 60% ] column 92 / 152, remaining: 0 s. [ 17:24:29 | 70% ] column 107 / 152, remaining: 0 s. [ 17:24:29 | 80% ] column 122 / 152, remaining: 0 s. [ 17:24:29 | 89% ] column 137 / 152, remaining: 0 s. [ 17:24:29 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:24:29. Elapsed time: 0 s. Ok ================================================================================ 17:24:29 Dealing with q = 0.666667 0.333333 0.666667 161 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 152 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:29. [ 17:24:29 | 0% ] transition 1 / 432. [ 17:24:29 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:24:29 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:29 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:24:29 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:29 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:30 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:30 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:30 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:30 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:30 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:30. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:31. [ 17:24:31 | 0% ] processor 1 / 17. [ 17:24:31 | 6% ] processor 2 / 17. [ 17:24:31 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:24:31 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:24:31 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:24:31 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:24:31 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:31 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:31 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:31 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:31 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:31 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:31. Elapsed time: 1 s. q-pt 161: Head of Epsilon = 2.327614517998344E+000 -1.678406543684363E-018 q-pt 161: Epsilon(2,2) = 2.168453709652644E+000 -1.200442429167730E-018 q-pt 161: Head of Epsilon Inverse = 5.133294740563341E-001 -3.833603865687865E-018 q-pt 161: Epsilon Inverse(2,2) = 5.383903610621673E-001 -8.249813489391929E-019 Writing dielectric matrix to file Started writing matrix with 152 column(s) at 17:24:31. [ 17:24:31 | 0% ] column 1 / 152. [ 17:24:31 | 1% ] column 3 / 152, remaining: 0 s. [ 17:24:31 | 10% ] column 16 / 152, remaining: 0 s. [ 17:24:31 | 20% ] column 31 / 152, remaining: 0 s. [ 17:24:31 | 30% ] column 46 / 152, remaining: 0 s. [ 17:24:31 | 39% ] column 61 / 152, remaining: 0 s. [ 17:24:31 | 49% ] column 76 / 152, remaining: 0 s. [ 17:24:31 | 60% ] column 92 / 152, remaining: 0 s. [ 17:24:31 | 70% ] column 107 / 152, remaining: 0 s. [ 17:24:31 | 80% ] column 122 / 152, remaining: 0 s. [ 17:24:31 | 89% ] column 137 / 152, remaining: 0 s. [ 17:24:31 | 99% ] column 152 / 152, remaining: 0 s. Finished writing matrix at 17:24:31. Elapsed time: 0 s. Ok ================================================================================ 17:24:31 Dealing with q = 0.666667 0.333333 0.833333 162 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 157 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:31. [ 17:24:31 | 0% ] transition 1 / 432. [ 17:24:31 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:24:31 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:32 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:24:32 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:32 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:32 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:32 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:33 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:33 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:33 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:33. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:33. [ 17:24:33 | 0% ] processor 1 / 17. [ 17:24:33 | 6% ] processor 2 / 17. [ 17:24:33 | 12% ] processor 3 / 17, remaining: 0 s. [ 17:24:33 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:24:33 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:24:33 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:33 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:33 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:34 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:34 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:34 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:34 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:34. Elapsed time: 1 s. q-pt 162: Head of Epsilon = 2.349841586021481E+000 -1.732605616969672E-018 q-pt 162: Epsilon(2,2) = 2.088642014194499E+000 -1.607412782517264E-018 q-pt 162: Head of Epsilon Inverse = 5.093253685950380E-001 1.238956538085885E-018 q-pt 162: Epsilon Inverse(2,2) = 5.560103287497451E-001 1.019297071008433E-018 Writing dielectric matrix to file Started writing matrix with 157 column(s) at 17:24:34. [ 17:24:34 | 0% ] column 1 / 157. [ 17:24:34 | 1% ] column 3 / 157, remaining: 0 s. [ 17:24:34 | 10% ] column 16 / 157, remaining: 0 s. [ 17:24:34 | 20% ] column 32 / 157, remaining: 0 s. [ 17:24:34 | 30% ] column 48 / 157, remaining: 0 s. [ 17:24:34 | 39% ] column 63 / 157, remaining: 0 s. [ 17:24:34 | 50% ] column 79 / 157, remaining: 0 s. [ 17:24:34 | 60% ] column 95 / 157, remaining: 0 s. [ 17:24:34 | 69% ] column 110 / 157, remaining: 0 s. [ 17:24:34 | 80% ] column 126 / 157, remaining: 0 s. [ 17:24:34 | 90% ] column 142 / 157, remaining: 0 s. [ 17:24:34 | 99% ] column 157 / 157, remaining: 0 s. Finished writing matrix at 17:24:34. Elapsed time: 0 s. Ok ================================================================================ 17:24:34 Dealing with q = 0.666667 0.500000 0.000000 163 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 153 BLACS processor grid: 1 x 17; BLOCKSIZE = 9 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:34. [ 17:24:34 | 0% ] transition 1 / 432. [ 17:24:34 | 0% ] transition 3 / 432, remaining: 2 s. [ 17:24:34 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:34 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:24:34 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:35 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:35 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:35 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:35 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:35 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:35 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:36. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:36. [ 17:24:36 | 0% ] processor 1 / 17. [ 17:24:36 | 6% ] processor 2 / 17. [ 17:24:36 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:36 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:24:36 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:24:36 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:36 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:36 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:36 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:36 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:36 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:36 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:36. Elapsed time: 1 s. q-pt 163: Head of Epsilon = 2.013020483093922E+000 1.435111603689760E-018 q-pt 163: Epsilon(2,2) = 1.853647626957306E+000 -2.584497454605258E-018 q-pt 163: Head of Epsilon Inverse = 5.878128888650785E-001 8.063080668898870E-019 q-pt 163: Epsilon Inverse(2,2) = 6.313792340794174E-001 -6.354710984913668E-021 Writing dielectric matrix to file Started writing matrix with 153 column(s) at 17:24:36. [ 17:24:36 | 0% ] column 1 / 153. [ 17:24:36 | 1% ] column 3 / 153, remaining: 0 s. [ 17:24:36 | 10% ] column 16 / 153, remaining: 0 s. [ 17:24:36 | 20% ] column 31 / 153, remaining: 0 s. [ 17:24:36 | 29% ] column 46 / 153, remaining: 0 s. [ 17:24:36 | 40% ] column 62 / 153, remaining: 0 s. [ 17:24:36 | 50% ] column 77 / 153, remaining: 0 s. [ 17:24:36 | 59% ] column 92 / 153, remaining: 0 s. [ 17:24:36 | 70% ] column 108 / 153, remaining: 0 s. [ 17:24:36 | 80% ] column 123 / 153, remaining: 0 s. [ 17:24:36 | 90% ] column 138 / 153, remaining: 0 s. Finished writing matrix at 17:24:36. Elapsed time: 0 s. Ok ================================================================================ 17:24:36 Dealing with q = 0.666667 0.500000 0.166667 164 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:36. [ 17:24:36 | 0% ] transition 1 / 432. [ 17:24:36 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:24:37 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:37 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:24:37 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:37 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:37 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:37 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:38 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:38 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:38 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:38. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:38. [ 17:24:38 | 0% ] processor 1 / 17. [ 17:24:38 | 6% ] processor 2 / 17. [ 17:24:38 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:38 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:24:39 | 29% ] processor 6 / 17, remaining: 1 s. [ 17:24:39 | 35% ] processor 7 / 17, remaining: 1 s. [ 17:24:39 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:39 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:39 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:39 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:39 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:39 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:39. Elapsed time: 1 s. q-pt 164: Head of Epsilon = 1.991573557239952E+000 2.451846143067114E-019 q-pt 164: Epsilon(2,2) = 1.913018701656794E+000 -4.225609170858440E-019 q-pt 164: Head of Epsilon Inverse = 5.912554915102880E-001 -2.738197547616457E-018 q-pt 164: Epsilon Inverse(2,2) = 6.147066810748869E-001 2.161222719628666E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:24:39. [ 17:24:39 | 0% ] column 1 / 149. [ 17:24:39 | 1% ] column 3 / 149, remaining: 0 s. [ 17:24:39 | 9% ] column 15 / 149, remaining: 0 s. [ 17:24:39 | 19% ] column 30 / 149, remaining: 0 s. [ 17:24:39 | 30% ] column 45 / 149, remaining: 0 s. [ 17:24:39 | 40% ] column 60 / 149, remaining: 0 s. [ 17:24:39 | 50% ] column 75 / 149, remaining: 0 s. [ 17:24:39 | 60% ] column 90 / 149, remaining: 0 s. [ 17:24:39 | 70% ] column 105 / 149, remaining: 0 s. [ 17:24:39 | 80% ] column 120 / 149, remaining: 0 s. [ 17:24:39 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:24:39. Elapsed time: 0 s. Ok ================================================================================ 17:24:39 Dealing with q = 0.666667 0.500000 0.333333 165 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:39. [ 17:24:39 | 0% ] transition 1 / 432. [ 17:24:39 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:24:39 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:39 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:24:40 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:40 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:40 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:40 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:40 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:41 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:41 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:41. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:41. [ 17:24:41 | 0% ] processor 1 / 17. [ 17:24:41 | 6% ] processor 2 / 17. [ 17:24:41 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:41 | 18% ] processor 4 / 17, remaining: 0 s. [ 17:24:41 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:24:41 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:41 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:41 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:41 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:41 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:42 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:42 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:42. Elapsed time: 1 s. q-pt 165: Head of Epsilon = 1.959036555587573E+000 1.616760454425638E-018 q-pt 165: Epsilon(2,2) = 1.961553816056324E+000 -1.876876934913887E-019 q-pt 165: Head of Epsilon Inverse = 5.974742448696886E-001 -1.045954882984379E-018 q-pt 165: Epsilon Inverse(2,2) = 6.020853925553131E-001 1.571954467143425E-018 Writing dielectric matrix to file Started writing matrix with 149 column(s) at 17:24:42. [ 17:24:42 | 0% ] column 1 / 149. [ 17:24:42 | 1% ] column 3 / 149, remaining: 0 s. [ 17:24:42 | 9% ] column 15 / 149, remaining: 0 s. [ 17:24:42 | 19% ] column 30 / 149, remaining: 0 s. [ 17:24:42 | 30% ] column 45 / 149, remaining: 0 s. [ 17:24:42 | 40% ] column 60 / 149, remaining: 0 s. [ 17:24:42 | 50% ] column 75 / 149, remaining: 0 s. [ 17:24:42 | 60% ] column 90 / 149, remaining: 0 s. [ 17:24:42 | 70% ] column 105 / 149, remaining: 0 s. [ 17:24:42 | 80% ] column 120 / 149, remaining: 0 s. [ 17:24:42 | 90% ] column 135 / 149, remaining: 0 s. Finished writing matrix at 17:24:42. Elapsed time: 0 s. Ok ================================================================================ 17:24:42 Dealing with q = 0.666667 0.500000 0.500000 166 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 148 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:42. [ 17:24:42 | 0% ] transition 1 / 432. [ 17:24:42 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:24:42 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:42 | 20% ] transition 87 / 432, remaining: 2 s. [ 17:24:42 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:42 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:43 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:43 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:43 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:43 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:43 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:43. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:43. [ 17:24:43 | 0% ] processor 1 / 17. [ 17:24:44 | 6% ] processor 2 / 17. [ 17:24:44 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:44 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:24:44 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:24:44 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:44 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:44 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:44 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:44 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:44 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:44 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:44. Elapsed time: 1 s. q-pt 166: Head of Epsilon = 1.996613001957891E+000 5.608249184563869E-019 q-pt 166: Epsilon(2,2) = 1.916940933457426E+000 3.393646935105425E-019 q-pt 166: Head of Epsilon Inverse = 5.935433518026265E-001 2.827656511344329E-018 q-pt 166: Epsilon Inverse(2,2) = 6.065964396707412E-001 -6.311545539300736E-019 Writing dielectric matrix to file Started writing matrix with 148 column(s) at 17:24:44. [ 17:24:44 | 0% ] column 1 / 148. [ 17:24:44 | 1% ] column 3 / 148, remaining: 0 s. [ 17:24:44 | 9% ] column 15 / 148, remaining: 0 s. [ 17:24:44 | 20% ] column 30 / 148, remaining: 0 s. [ 17:24:44 | 30% ] column 45 / 148, remaining: 0 s. [ 17:24:44 | 40% ] column 60 / 148, remaining: 0 s. [ 17:24:44 | 50% ] column 75 / 148, remaining: 0 s. [ 17:24:44 | 59% ] column 89 / 148, remaining: 0 s. [ 17:24:44 | 70% ] column 104 / 148, remaining: 0 s. [ 17:24:44 | 80% ] column 119 / 148, remaining: 0 s. [ 17:24:44 | 90% ] column 134 / 148, remaining: 0 s. Finished writing matrix at 17:24:44. Elapsed time: 0 s. Ok ================================================================================ 17:24:44 Dealing with q = 0.666667 0.500000 0.666667 167 / 216 ================================================================================ This is a regular non-zero q-point. Rank of the polarizability matrix (nmtx): 149 BLACS processor grid: 1 x 17; BLOCKSIZE = 8 Number of k-points in the irreducible BZ(q) (nrk): 216 Started calculation of matrix elements with 432 transition(s) at 17:24:44. [ 17:24:44 | 0% ] transition 1 / 432. [ 17:24:44 | 0% ] transition 3 / 432, remaining: 1 s. [ 17:24:44 | 10% ] transition 44 / 432, remaining: 2 s. [ 17:24:45 | 20% ] transition 87 / 432, remaining: 1 s. [ 17:24:45 | 30% ] transition 130 / 432, remaining: 1 s. [ 17:24:45 | 40% ] transition 173 / 432, remaining: 1 s. [ 17:24:45 | 50% ] transition 217 / 432, remaining: 1 s. [ 17:24:45 | 60% ] transition 260 / 432, remaining: 1 s. [ 17:24:46 | 70% ] transition 303 / 432, remaining: 1 s. [ 17:24:46 | 80% ] transition 346 / 432, remaining: 0 s. [ 17:24:46 | 90% ] transition 389 / 432, remaining: 0 s. Finished calculation of matrix elements at 17:24:46. Elapsed time: 2 s. Preparing simple convergence tests with 11 unoccupied bands. Started building polarizability matrix with 17 processor(s) at 17:24:46. [ 17:24:46 | 0% ] processor 1 / 17. [ 17:24:46 | 6% ] processor 2 / 17. [ 17:24:46 | 12% ] processor 3 / 17, remaining: 1 s. [ 17:24:46 | 18% ] processor 4 / 17, remaining: 1 s. [ 17:24:46 | 29% ] processor 6 / 17, remaining: 0 s. [ 17:24:46 | 35% ] processor 7 / 17, remaining: 0 s. [ 17:24:47 | 47% ] processor 9 / 17, remaining: 0 s. [ 17:24:47 | 59% ] processor 11 / 17, remaining: 0 s. [ 17:24:47 | 65% ] processor 12 / 17, remaining: 0 s. [ 17:24:47 | 76% ] processor 14 / 17, remaining: 0 s. [ 17:24:47 | 88% ] processor 16 / 17, remaining: 0 s. [ 17:24:47 | 94% ] processor 17 / 17, remaining: 0 s. Finished building polarizability matrix at 17:24:47. Elapsed time: 1 s. q-pt 167: Head of Epsilon = 2.016751075880860E+000 -1.121062517999873E-019 q-pt 167: Epsilon(2,2) = 1.867098384193430E+000 -2.828871055016721E-019 Assertion failed in file ../../src/mpid/ch4/src/intel/ch4_shm_coll.c at line 2255: comm->shm_numa_layout[my_numa_node].base_addr /opt/intel/oneapi/mpi/2021.11/lib/libmpi.so.12(MPL_backtrace_show+0x1c) [0x7fc475fa706c] /opt/intel/oneapi/mpi/2021.11/lib/libmpi.so.12(MPIR_Assert_fail+0x21) [0x7fc475950f01] /opt/intel/oneapi/mpi/2021.11/lib/libmpi.so.12(+0x38e694) [0x7fc47568b694] /opt/intel/oneapi/mpi/2021.11/lib/libmpi.so.12(+0x221c66) [0x7fc47551ec66] /opt/intel/oneapi/mpi/2021.11/lib/libmpi.so.12(+0x256d8c) [0x7fc475553d8c] /opt/intel/oneapi/mpi/2021.11/lib/libmpi.so.12(+0x26d930) [0x7fc47556a930] /opt/intel/oneapi/mpi/2021.11/lib/libmpi.so.12(+0x23e7a1) [0x7fc47553b7a1] /opt/intel/oneapi/mpi/2021.11/lib/libmpi.so.12(+0x21cce3) [0x7fc475519ce3] /opt/intel/oneapi/mpi/2021.11/lib/libmpi.so.12(+0x392daa) [0x7fc47568fdaa] /opt/intel/oneapi/mpi/2021.11/lib/libmpi.so.12(MPI_Bcast+0x417) [0x7fc475480917] epsilon.cplx.x() [0x2f13112] epsilon.cplx.x() [0x654210] epsilon.cplx.x() [0x5e1cc6] epsilon.cplx.x() [0x5ad5a8] epsilon.cplx.x() [0x436ae4] epsilon.cplx.x() [0x504e66] epsilon.cplx.x() [0x4f6a04] epsilon.cplx.x() [0x409922] /lib64/libc.so.6(__libc_start_main+0xe5) [0x7fc47471fd85] epsilon.cplx.x() [0x409829] Abort(1) on node 0: Internal error =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 1 PID 1554852 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 2 PID 1554853 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 3 PID 1554854 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 4 PID 1554855 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 5 PID 1554856 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 6 PID 1554857 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 7 PID 1554858 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 8 PID 1554859 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 9 PID 1554860 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 10 PID 1554861 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 11 PID 1554862 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 12 PID 1554863 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 13 PID 1554864 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 14 PID 1554865 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 15 PID 1554866 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 16 PID 1554867 RUNNING AT dog02 = KILLED BY SIGNAL: 9 (Killed) ===================================================================================