WE GOT STARTED EWALD (UPDATED 03 NOV 2020) ROBERT MELVILLE METZGER, UNIV. OF ALABAMA ----------------------------------------------------------------- CARD READER INPUT ON FORTRAN LOGICAL LINPUT= 7 LINE PRINTER OUTPUT ON FORTRAN LOGICAL LOUTPT= 6 ----------------------------------------------------------------- DATE (FORMAT:YYYYMMDD)= 1EWALD: VERSION 24 OCT 2020 --------------------------------------------------------- AUTHOR: ROBERT MELVILLE METZGER DEPARTMENT OF CHEMISTRY, UNIV. OF ALABAMA TUSCALOOSA, AL 35487-0036, USA TELEPHONE=1-205-348-5952 TELEFACSIMILE=1-205-348-9104 --------------------------------------------------------- INPUT : CONTROL INFORMATION: FORTRAN LOGICAL LINPUT= 7 OUTPUT: LINE PRINTER : FORTRAN LOGICAL LOUTPT= 6 LIMITS ON MILLER H,K,L: 30 30 30 --------------------------------------------------------- FUNDAMENTAL CONSTANTS (E.R.COHEN AND B.N.TAYLOR, REV.MOD.PHYS. 59: 1121 (1987)): -------------------------------------------------------------------------------- AVOGADRO S NUMBER: 0.602213670000000D+24 MOLECULES/MOL ELECTRONIC CHARGE: 0.160217733000000D-18 COUL ELECTRONIC CHARGE: 0.480320679912577D-09 STATCOUL (ESU) SPEED OF LIGHT : 0.299792458000000D+09 M/SEC PLANCKS CONST/2PI: 0.105457266000000D-33 J SEC ELECTRON MASS : 0.910938970000000D-30 KG -------------------------------------------------------------------------------- NATURAL UNITS FOR EWALD: ELECTRONS, ANGSTROMS. CONVERSION FACTORS: -------------------------------------------------------------------------------- EA2KJM : 0.138935484610974D+04 (KJ/MOL)/(ELECTRONS**2/ANGSTROMS) EA2EV : 0.143996517259223D+02 (EV/MOLECULE)/(ELECTRONS**2/ANGSTROMS) EAS2VM : 0.180951360305636D+13 (VOLT/M)/(ELECTRONS/ANGSTROMS**2) ELA2CM : 0.160217733000000D-28 (COUL*M)/(ELECTRON*ANGSTROMS) A2CMSV= 0.01* 0.111265005605362D-37 COUL*M**2)/(VOLT*ANGSTROMS**3) ELA2BM : 0.517920942316650D+03 BOHR MAGNETON/(ELECTRON*ANGSTROM) -------------------------------------------------------------------------------- 1BEGIN NEW RUN. REGURGITATION OF DATA CARDS TYPE 1 THROUGH 6 BP.02 SODIUM CHLORIDE BATUECAS NATURE,173,345(1954) xxxx -------------------------------------------------------------------------------- ICCALC=1IRCALC=1IDCALC=1IHCALC=1IPCALC=0INCALC=0NURLIM= 0NUDLIM= 0 IMADEL=1IFIELD=0IPOLAR=0IDIPOL=0ILONDN=0IREPUL=0IBONDS=1BONDMX= 0.200D+01 INTRHO=0ILODIM=0IFGRAD=0IDIELT=0 NWIGNR=0 ILOOPS=0RUNLBL= EWA= 0.500000000000000D+01 NATOMS= 8NATRIG= 0NZED= 4 NATMUL= 1NCHRGS= 1NFUCHS= 0NPOLAR= 0NTENPO= 0NDIPOL= 0NREPUL= 0 VOL= 0.1793851504829D+03DAL= 0.5639780000000D+01 AX = 0.5639780000000D+01AY = 0.0000000000000D+00 0.0000000000000D+00BY = 0.5639780000000D+01 CX = 0.0000000000000D+00CY = 0.0000000000000D+00CZ = 0.5639780000000D+01 ASX= 0.1773118809599D+00 0.0000000000000D+00ASZ= 0.0000000000000D+00 BSX= 0.0000000000000D+00BSY= 0.1773118809599D+00BSZ= 0.0000000000000D+00 0.0000000000000D+00 0.0000000000000D+00CSZ= 0.1773118809599D+00 NB1= 0NB2= 0NB3= 0NB4= 0NB5= 0NB6= 0NB7= 0NB8= 0NB9= 0 -------------------------------------------------------------------------------- 1BP.02 SODIUM CHLORIDE BATUECAS NATURE,173,345(1954) xxxx RUN -------------------------------------------------------------------------------- 0VOLUME=VOLUME OF THE DIRECT LATTICE UNIT CELL= 179.385150 CUBIC ANGSTROMS DALETH=CUBE ROOT OF VOLUME= 5.639780 ANGSTROMS. 0NZED = 4=NUMBER OF MOLECULES PER UNIT CELL NATOMS= 8=NUMBER OF ATOMS IN THE UNIT CELL NATRIG= 0=NUMBER OF ATOMS IN RIGID BODY UNITS NATMUL= 1=NUMBER OF ATOM MULTIPLIERS: ------------------------------------------------------------------------------- NCHRGS= 1=NUMBER OF FRACTIONAL POINT CHARGE MODELS (ONE PER ATOM); OF THESE: THE FIRST NFUCHS= 0 ARE FUCHS-TYPE METAL CHARGES NPOLAR= 0=NUMBER OF LONDON DISPERSION (VAN DER WAALS) MULTIPLIERS; OF THESE: THE FIRST NVWDLS-9*NTENPO ARE SCALAR POLARIZABILITIES (ONE PER ATOM) THE LAST 9*(NTENPO= 0 ARE POLARIZABILITY TENSOR TERMS (NINE PER ATOM)) NDIPOL= 0=NUMBER OF ATOMIC DIPOLE MOMENT MULTIPLIERS (THREE PER ATOM) NREPUL= 0=NUMBER OF GILBERT-TYPE REPULSION PARAMETERS (TWO PER ATOM) ------------------------------------------------------------------------------- INITIAL LIMITS ON SUMMATION IN RTERM : MILLER H,K,L = 1 1 1 CONVERGENCE LIMIT RLIM= 0.100000000000000D-11 INITIAL LIMITS ON SUMMATION IN DTERM : UNIT CELLS NA,NB,NC= 1 1 1 CONVERGENCE LIMIT DLIM= 0.100000000000000D-11 0THE MADELUNG (CHARGE-CHARGE) ENERGY WILL BE COMPUTED 0ORTHOGONALIZED DIRECT LATTICE UNIT CELL AXES-CARTESIAN PROJECTIONS (ANGSTROMS): -------------------------------------------------------------------------------- AX = 0.563978000000000D+01 AY = 0.000000000000000D+00 AZ = 0 BX = 0 BY = 0.563978000000000D+01 BZ = 0 CX = 0.000000000000000D+00 CY = 0.000000000000000D+00 CZ = 0.563978000000000D+01 -------------------------------------------------------------------------------- 0ORTHOGONALIZED RECIPROCAL UNIT CELL AXES-CARTESIAN PROJECTIONS (1/ANGSTROMS) -------------------------------------------------------------------------------- ASX= 0.177311880959900D+00 ASY= 0 ASZ= 0.000000000000000D+00 BSX= 0.000000000000000D+00 BSY= 0.177311880959900D+00 BSZ= 0.000000000000000D+00 CSX= 0 CSY= 0 CSZ= 0.177311880959900D+00 -------------------------------------------------------------------------------- 1BP.02 SODIUM CHLORIDE BATUECAS NATURE,173,345(1954) xxxx RUN 0ATOMS IN ZEROTH UNIT CELL -------------------------------------------------------------------------------- NO. NAME X/ANGSTROMS Y/ANGSTROMS Z/ANGSTROMS IONIAIBIC X/A Y/B Z/C -------------------------------------------------------------------------------- 1 NA 0.5639780D-01 0.5639780D-01 0.5639780D-01 0 0 0 0 0.0100 0.0100 0.0100 2 NA 0.5639780D-01 0.2876288D+01 0.2876288D+01 0 0 0 0 0.0100 0.5100 0.5100 3 NA 0.2876288D+01 0.5639780D-01 0.2876288D+01 0 0 0 0 0.5100 0.0100 0.5100 4 NA 0.2876288D+01 0.2876288D+01 0.5639780D-01 0 0 0 0 0.5100 0.5100 0.0100 5 CL 0.2876288D+01 0.2876288D+01 0.2876288D+01 0 0 0 0 0.5100 0.5100 0.5100 6 CL 0.2876288D+01 0.5639780D-01 0.5639780D-01 0 0 0 0 0.5100 0.0100 0.0100 7 CL 0.5639780D-01 0.2876288D+01 0.5639780D-01 0 0 0 0 0.0100 0.5100 0.0100 8 CL 0.5639780D-01 0.5639780D-01 0.2876288D+01 0 0 0 0 0.0100 0.0100 0.5100 -------------------------------------------------------------------------------- 1BP.02 SODIUM CHLORIDE BATUECAS NATURE,173,345(1954) xxxx THE NATMUL= 1 ATOM MULTIPLIER MODELS ARE: ------------------------------------------------------------------------- 1 1 NA 1 0.10000D+01 2 2 NA 1 0.10000D+01 3 3 NA 1 0.10000D+01 4 4 NA 1 0.10000D+01 5 5 CL 1 -0.10000D+01 6 6 CL 1 -0.10000D+01 7 7 CL 1 -0.10000D+01 8 8 CL 1 -0.10000D+01 -------------------------------------------------------------------------------- FOR MULTIPLIER MODEL IS= 1 THROUGH IS= 1 LABEL= ELECTRICAL NEUTRALITY -------------------------------------------------------------------------------- 1BP.02 SODIUM CHLORIDE BATUECAS NATURE,173,345(1954) xxxx RUN THERE ARE 2 TYPES OF CHARGES AND/OR SCALAR POLARIZABILITIES PER UNIT CELL -------------------------------------------------------------------------------- 1 NA 1 0 2 NA 1 0 3 NA 1 0 4 NA 1 0 5 CL 2 0 6 CL 2 0 7 CL 2 0 8 CL 2 0 -------------------------------------------------------------------------------- 1BP.02 SODIUM CHLORIDE BATUECAS NATURE,173,345(1954) xxxx SUMS OF ALL ATOM MULTIPLIER MODELS FOR RIGID BODIES AND THE WHOLE CELL -------------------------------------------------------------------------------- BODY 1 BODY 2 BODY 3 BODY 4 BODY 5 BODY 6 BODY 7 BODY 8 BODY 9 CELL ----------- ----------- ----------- ----------- ----------- 1 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 IOFO=0 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 CHG: ELECTRICAL NEUTRALITY -------------------------------------------------------------------------------- 0EWALD HAS ALLOCATED 36000 SINGLE-PRECISION WORDS FOR DATA STORAGE THIS CRYSTAL REQUIRES 2142 SINGLE-PRECISION WORDS FOR DATA STORAGE 1BP.02 SODIUM CHLORIDE BATUECAS NATURE,173,345(1954) xxxx RUN 0IN THE CALCULATION SHOWN BELOW, RUN NUMBER THE VALUE OF EWALD-S CONVERGENCE PARAMETER: EWA= 0.500000000000000D+01 1CONVERGENCE SUMMARY FOR TERMS IN LATTICE SUMS: USING EWALD CONVERGENCE PARAMETER EWA= 0.500000000000000D+01 SMCHSQ( 1)= 0.80000000000000D+01 ELECTRONS**2 CTERM ( 1)=-0.44738137339048D+00 ELECTRONS**2/ANGSTROM 0END OF CALCULATION (RUN NUMBER ) FOR BP.02 SODIUM CHLORIDE BATUECAS NATURE,173,345(1954) xxxx