# Crystalline silicon : computation of the total energy #Definition of the unit cell chkprim 0 # To allow the use of non primitive cells #symmorphi 0 # Symmetry operations with a non-symmorphic vector are not allowed. #maxnsym 10000 # Maximum number of simetry opperations ## Parallel keywords paral_kgb 1 npkpt 2 npband 12 wfoptalg 4 istwfk *1 nloalg 4 fftalg 401 fft_opt_lob 2 accesswff 1 # Relaxaion of atomic positions of I3 cluster getden -1 nstep 50 ntime 50 ionmov 2 optcell 2 ###toldff 5.0d-5 tolwfr 1d-20 ecut 15.0 ecutsm 0.5 dilatmx 1.05 #Definition of the k-point grid kptopt 1 # Option for the automatic generation of k points, taking # into account the symmetry nband 1200 nbdbuf 28 #Esto hacen 2438 bandas convergidas bien (2000 bandas vacías), y 22 de buffer ngkpt 4 4 4 nshiftk 1 shiftk 0.0 0.0 0.0 #Print magnitudes prtden 1 prtwf 1 prteig 1 #Cell acell 3*3.0648516688E+01 rprim 9.9997260721E-01 5.2337768142E-03 5.2337768142E-03 5.2337768142E-03 9.9997260721E-01 5.2337768142E-03 5.2337768142E-03 5.2337768142E-03 9.9997260721E-01 #Definition of the atom types ntypat 1 # There is only one type of atom znucl 14 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Silicon. #Definition of the atoms natom 219 typat 219*1 # They are all of type 1, that is, Silicon. xred # This keyword indicate that the location of the atoms # will follow, one triplet of number for each atom 4.1653251287E-02 4.1653251287E-02 4.1653251287E-02 3.9664527990E-02 2.0733448746E-01 2.0733456793E-01 2.0733456793E-01 3.9664527990E-02 2.0733448746E-01 2.0733448746E-01 2.0733456793E-01 3.9664527990E-02 1.2422045487E-01 1.2422045487E-01 1.2422045487E-01 1.2194902277E-01 2.8980222224E-01 2.8980230624E-01 2.8980230624E-01 1.2194902277E-01 2.8980222224E-01 2.8980222224E-01 2.8980230624E-01 1.2194902277E-01 3.7386013557E-01 4.0049759332E-02 4.0049572054E-02 3.7273262398E-01 2.0176959652E-01 2.0176945765E-01 5.4068335563E-01 3.9128482963E-02 2.0660935527E-01 5.4068330443E-01 2.0661053067E-01 3.9129191887E-02 4.5759033525E-01 1.2063294637E-01 1.2063269506E-01 4.5580652308E-01 2.8196349732E-01 2.8196349983E-01 6.2430856223E-01 1.2050302138E-01 2.8727020285E-01 6.2430815461E-01 2.8727149833E-01 1.2050440537E-01 7.0835477853E-01 4.3024030012E-02 4.3023940155E-02 7.0735226932E-01 2.0890008916E-01 2.0890006623E-01 8.7428248526E-01 4.1720772891E-02 2.0859089665E-01 8.7428254378E-01 2.0859092987E-01 4.1720803282E-02 7.9114008370E-01 1.2564999334E-01 1.2564992402E-01 7.8851007542E-01 2.9341937422E-01 2.9341960417E-01 9.5638622750E-01 1.2452554223E-01 2.9140788481E-01 9.5638612282E-01 2.9140785899E-01 1.2452575296E-01 4.0049572054E-02 3.7386013557E-01 4.0049759332E-02 3.9129191887E-02 5.4068330443E-01 2.0661053067E-01 2.0176945765E-01 3.7273262398E-01 2.0176959652E-01 2.0660935527E-01 5.4068335563E-01 3.9128482963E-02 1.2063269506E-01 4.5759033525E-01 1.2063294637E-01 1.2050440537E-01 6.2430815461E-01 2.8727149833E-01 2.8196349983E-01 4.5580652308E-01 2.8196349732E-01 2.8727020285E-01 6.2430856223E-01 1.2050302138E-01 3.7412797391E-01 3.7412797059E-01 3.9842838123E-02 3.6856088231E-01 5.4005335300E-01 2.0155854180E-01 5.4005347868E-01 3.6856269141E-01 2.0156059479E-01 5.4168701882E-01 5.4168708532E-01 4.1658348588E-02 4.5682600241E-01 4.5682607643E-01 1.2245744092E-01 4.4966513539E-01 6.2334279697E-01 2.8250770143E-01 6.2334360343E-01 4.4966661728E-01 2.8251061612E-01 6.2462706009E-01 6.2462690131E-01 1.2448034365E-01 7.0809969110E-01 3.7500545811E-01 4.1975298875E-02 7.0695196010E-01 5.4170350165E-01 2.0884246103E-01 8.7337905473E-01 3.7488720736E-01 2.0917749278E-01 8.7679249578E-01 5.4176225412E-01 4.4408147691E-02 7.9071394460E-01 4.5828382740E-01 1.2538429226E-01 7.9085338628E-01 6.2403172858E-01 2.9262963771E-01 9.5617352504E-01 4.5801373484E-01 2.9157324073E-01 9.5781437228E-01 6.2545076649E-01 1.2538841612E-01 4.3023940155E-02 7.0835477853E-01 4.3024030012E-02 4.1720803282E-02 8.7428254378E-01 2.0859092987E-01 2.0890006623E-01 7.0735226932E-01 2.0890008916E-01 2.0859089665E-01 8.7428248526E-01 4.1720772891E-02 1.2564992402E-01 7.9114008370E-01 1.2564999334E-01 1.2452575296E-01 9.5638612282E-01 2.9140785899E-01 2.9341960417E-01 7.8851007542E-01 2.9341937422E-01 2.9140788481E-01 9.5638622750E-01 1.2452554223E-01 3.7500518322E-01 7.0809991465E-01 4.1974836187E-02 3.7488724926E-01 8.7337919202E-01 2.0917725863E-01 5.4170318241E-01 7.0695183341E-01 2.0884180360E-01 5.4176226213E-01 8.7679205292E-01 4.4407281185E-02 4.5828365708E-01 7.9071408311E-01 1.2538382365E-01 4.5801374758E-01 9.5617378136E-01 2.9157289825E-01 6.2403129110E-01 7.9085337022E-01 2.9262922468E-01 6.2545088749E-01 9.5781365050E-01 1.2538756583E-01 7.0953792533E-01 7.0953764216E-01 4.3885785242E-02 7.0821343999E-01 8.7492638097E-01 2.0986700296E-01 8.7492673604E-01 7.0821341942E-01 2.0986732536E-01 8.7579443362E-01 8.7579443107E-01 4.3331953412E-02 7.9199955255E-01 7.9199925821E-01 1.2664731317E-01 7.9143718437E-01 9.5808122345E-01 2.9228334387E-01 9.5808167660E-01 7.9143700212E-01 2.9228355353E-01 9.5841229416E-01 9.5841230260E-01 1.2566237534E-01 4.0049759332E-02 4.0049572054E-02 3.7386013557E-01 3.9128482963E-02 2.0660935527E-01 5.4068335563E-01 2.0661053067E-01 3.9129191887E-02 5.4068330443E-01 2.0176959652E-01 2.0176945765E-01 3.7273262398E-01 1.2063294637E-01 1.2063269506E-01 4.5759033525E-01 1.2050302138E-01 2.8727020285E-01 6.2430856223E-01 2.8727149833E-01 1.2050440537E-01 6.2430815461E-01 2.8196349732E-01 2.8196349983E-01 4.5580652308E-01 3.7412797059E-01 3.9842838123E-02 3.7412797391E-01 3.6856269141E-01 2.0156059479E-01 5.4005347868E-01 5.4168708532E-01 4.1658348588E-02 5.4168701882E-01 5.4005335300E-01 2.0155854180E-01 3.6856088231E-01 4.5682607643E-01 1.2245744092E-01 4.5682600241E-01 4.4966661728E-01 2.8251061612E-01 6.2334360343E-01 6.2462690131E-01 1.2448034365E-01 6.2462706009E-01 6.2334279697E-01 2.8250770143E-01 4.4966513539E-01 7.0809991465E-01 4.1974836187E-02 3.7500518322E-01 7.0695183341E-01 2.0884180360E-01 5.4170318241E-01 8.7679205292E-01 4.4407281185E-02 5.4176226213E-01 8.7337919202E-01 2.0917725863E-01 3.7488724926E-01 7.9071408311E-01 1.2538382365E-01 4.5828365708E-01 7.9085337022E-01 2.9262922468E-01 6.2403129110E-01 9.5781365050E-01 1.2538756583E-01 6.2545088749E-01 9.5617378136E-01 2.9157289825E-01 4.5801374758E-01 3.9842838123E-02 3.7412797391E-01 3.7412797059E-01 4.1658348588E-02 5.4168701882E-01 5.4168708532E-01 2.0155854180E-01 3.6856088231E-01 5.4005335300E-01 2.0156059479E-01 5.4005347868E-01 3.6856269141E-01 1.2245744092E-01 4.5682600241E-01 4.5682607643E-01 1.2448034365E-01 6.2462706009E-01 6.2462690131E-01 2.8250770143E-01 4.4966513539E-01 6.2334279697E-01 2.8251061612E-01 6.2334360343E-01 4.4966661728E-01 3.5049458015E-01 3.5049458015E-01 3.5049458015E-01 3.4372921251E-01 5.1133629926E-01 5.1133717832E-01 5.1133717832E-01 3.4372921251E-01 5.1133629926E-01 5.1133629926E-01 5.1133717832E-01 3.4372921251E-01 4.2830092355E-01 4.2830092355E-01 4.2830092355E-01 4.8583577467E-01 6.5326499004E-01 6.5326463327E-01 6.5326463327E-01 4.8583577467E-01 6.5326499004E-01 6.5326499004E-01 6.5326463327E-01 4.8583577467E-01 7.0436828117E-01 3.7788376063E-01 3.7788503361E-01 7.3023494780E-01 5.5583071475E-01 5.5583093813E-01 8.7440071354E-01 3.7688118331E-01 5.4202052803E-01 8.7440029511E-01 5.4202041049E-01 3.7688160316E-01 7.8892419553E-01 4.6171380764E-01 4.6171446589E-01 8.0874734978E-01 6.3611171617E-01 6.3611076538E-01 9.5832153332E-01 4.5884345262E-01 6.2559224532E-01 9.5832158634E-01 6.2559216791E-01 4.5884349317E-01 4.1975298875E-02 7.0809969110E-01 3.7500545811E-01 4.4408147691E-02 8.7679249578E-01 5.4176225412E-01 2.0884246103E-01 7.0695196010E-01 5.4170350165E-01 2.0917749278E-01 8.7337905473E-01 3.7488720736E-01 1.2538429226E-01 7.9071394460E-01 4.5828382740E-01 1.2538841612E-01 9.5781437228E-01 6.2545076649E-01 2.9262963771E-01 7.9085338628E-01 6.2403172858E-01 2.9157324073E-01 9.5617352504E-01 4.5801373484E-01 3.7788503361E-01 7.0436828117E-01 3.7788376063E-01 3.7688160316E-01 8.7440029511E-01 5.4202041049E-01 5.5583093813E-01 7.3023494780E-01 5.5583071475E-01 5.4202052803E-01 8.7440071354E-01 3.7688118331E-01 4.6171446589E-01 7.8892419553E-01 4.6171380764E-01 4.5884349317E-01 9.5832158634E-01 6.2559216791E-01 6.3611076538E-01 8.0874734978E-01 6.3611171617E-01 6.2559224532E-01 9.5832153332E-01 4.5884345262E-01 7.1533324266E-01 7.1533373623E-01 3.7494403404E-01 7.1510570839E-01 8.8237358635E-01 5.4319994268E-01 8.8237423463E-01 7.1510642495E-01 5.4319959095E-01 8.7785946113E-01 8.7785924487E-01 3.7551505589E-01 7.9646253569E-01 7.9646264859E-01 4.5967838625E-01 7.9583748492E-01 9.6286205377E-01 6.2651627199E-01 9.6286248491E-01 7.9583818585E-01 6.2651612568E-01 9.5896795325E-01 9.5896772306E-01 4.5904827916E-01 4.3024030012E-02 4.3023940155E-02 7.0835477853E-01 4.1720772891E-02 2.0859089665E-01 8.7428248526E-01 2.0859092987E-01 4.1720803282E-02 8.7428254378E-01 2.0890008916E-01 2.0890006623E-01 7.0735226932E-01 1.2564999334E-01 1.2564992402E-01 7.9114008370E-01 1.2452554223E-01 2.9140788481E-01 9.5638622750E-01 2.9140785899E-01 1.2452575296E-01 9.5638612282E-01 2.9341937422E-01 2.9341960417E-01 7.8851007542E-01 3.7500545811E-01 4.1975298875E-02 7.0809969110E-01 3.7488720736E-01 2.0917749278E-01 8.7337905473E-01 5.4176225412E-01 4.4408147691E-02 8.7679249578E-01 5.4170350165E-01 2.0884246103E-01 7.0695196010E-01 4.5828382740E-01 1.2538429226E-01 7.9071394460E-01 4.5801373484E-01 2.9157324073E-01 9.5617352504E-01 6.2545076649E-01 1.2538841612E-01 9.5781437228E-01 6.2403172858E-01 2.9262963771E-01 7.9085338628E-01 7.0953764216E-01 4.3885785242E-02 7.0953792533E-01 7.0821341942E-01 2.0986732536E-01 8.7492673604E-01 8.7579443107E-01 4.3331953412E-02 8.7579443362E-01 8.7492638097E-01 2.0986700296E-01 7.0821343999E-01 7.9199925821E-01 1.2664731317E-01 7.9199955255E-01 7.9143700212E-01 2.9228355353E-01 9.5808167660E-01 9.5841230260E-01 1.2566237534E-01 9.5841229416E-01 9.5808122345E-01 2.9228334387E-01 7.9143718437E-01 4.1974836187E-02 3.7500518322E-01 7.0809991465E-01 4.4407281185E-02 5.4176226213E-01 8.7679205292E-01 2.0917725863E-01 3.7488724926E-01 8.7337919202E-01 2.0884180360E-01 5.4170318241E-01 7.0695183341E-01 1.2538382365E-01 4.5828365708E-01 7.9071408311E-01 1.2538756583E-01 6.2545088749E-01 9.5781365050E-01 2.9157289825E-01 4.5801374758E-01 9.5617378136E-01 2.9262922468E-01 6.2403129110E-01 7.9085337022E-01 3.7788376063E-01 3.7788503361E-01 7.0436828117E-01 3.7688118331E-01 5.4202052803E-01 8.7440071354E-01 5.4202041049E-01 3.7688160316E-01 8.7440029511E-01 5.5583071475E-01 5.5583093813E-01 7.3023494780E-01 4.6171380764E-01 4.6171446589E-01 7.8892419553E-01 4.5884345262E-01 6.2559224532E-01 9.5832153332E-01 6.2559216791E-01 4.5884349317E-01 9.5832158634E-01 6.3611171617E-01 6.3611076538E-01 8.0874734978E-01 7.1533373623E-01 3.7494403404E-01 7.1533324266E-01 7.1510642495E-01 5.4319959095E-01 8.8237423463E-01 8.7785924487E-01 3.7551505589E-01 8.7785946113E-01 8.8237358635E-01 5.4319994268E-01 7.1510570839E-01 7.9646264859E-01 4.5967838625E-01 7.9646253569E-01 7.9583818585E-01 6.2651612568E-01 9.6286248491E-01 9.5896772306E-01 4.5904827916E-01 9.5896795325E-01 9.6286205377E-01 6.2651627199E-01 7.9583748492E-01 4.3885785242E-02 7.0953792533E-01 7.0953764216E-01 4.3331953412E-02 8.7579443362E-01 8.7579443107E-01 2.0986700296E-01 7.0821343999E-01 8.7492638097E-01 2.0986732536E-01 8.7492673604E-01 7.0821341942E-01 1.2664731317E-01 7.9199955255E-01 7.9199925821E-01 1.2566237534E-01 9.5841229416E-01 9.5841230260E-01 2.9228334387E-01 7.9143718437E-01 9.5808122345E-01 2.9228355353E-01 9.5808167660E-01 7.9143700212E-01 3.7494403404E-01 7.1533324266E-01 7.1533373623E-01 3.7551505589E-01 8.7785946113E-01 8.7785924487E-01 5.4319994268E-01 7.1510570839E-01 8.8237358635E-01 5.4319959095E-01 8.8237423463E-01 7.1510642495E-01 4.5967838625E-01 7.9646253569E-01 7.9646264859E-01 4.5904827916E-01 9.5896795325E-01 9.5896772306E-01 6.2651627199E-01 7.9583748492E-01 9.6286205377E-01 6.2651612568E-01 9.6286248491E-01 7.9583818585E-01 7.1444692523E-01 7.1444692523E-01 7.1444692523E-01 7.1008050664E-01 8.7823689833E-01 8.7823696135E-01 8.7823696135E-01 7.1008050664E-01 8.7823689833E-01 8.7823689833E-01 8.7823696135E-01 7.1008050664E-01 7.9610338121E-01 7.9610338121E-01 7.9610338121E-01 7.9286530923E-01 9.6030459371E-01 9.6030458695E-01 9.6030458695E-01 7.9286530923E-01 9.6030459371E-01 9.6030459371E-01 9.6030458695E-01 7.9286530923E-01 5.5945665934E-01 4.5925586584E-01 5.5943810206E-01 4.5925586584E-01 5.5943810206E-01 5.5945665934E-01 5.5943810206E-01 5.5945665934E-01 4.5925586584E-01