I don't know if it means something but i get this warning in every scf cycle:
BEWARE: negative dexx: -0.896E-04 Lukas On Sat, May 11, 2019 at 12:47 PM Lukas Razinkovas <[email protected]> wrote: > For the ground spin polarized state (without explicit occupancies) > behavior is very simmilar: > > ! total energy = -5829.10407211 Ry > ! total energy = -5826.87468457 Ry > ! total energy = -5826.90179361 Ry > ! total energy = -5826.90284074 Ry > ! total energy = -5826.90286726 Ry > ! total energy = -5826.90277784 Ry > ! total energy = -5826.90277004 Ry > ! total energy = -5826.90280628 Ry > ! total energy = -5826.90279298 Ry > ! total energy = -5826.90281586 Ry > ! total energy = -5826.90280415 Ry > ! total energy = -5826.90279967 Ry > ! total energy = -5826.90280453 Ry > ! total energy = -5826.90276695 Ry > ! total energy = -5826.90284224 Ry > ! total energy = -5826.90277980 Ry > ! total energy = -5826.90278741 Ry > ! total energy = -5826.90279177 Ry > ! total energy = -5826.90281300 Ry > ! total energy = -5826.90280767 Ry > ! total energy = -5826.90278998 Ry > ! total energy = -5826.90279369 Ry > ! total energy = -5826.90280084 Ry > ! total energy = -5826.90281114 Ry > ! total energy = -5826.90280239 Ry > ! total energy = -5826.90278483 Ry > ! total energy = -5826.90281486 Ry > ! total energy = -5826.90280174 Ry > ! total energy = -5826.90281638 Ry > > > *INPUT file:* > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = 'tmp' , > pseudo_dir = '../../psps/' , > prefix = 'scf' , > verbosity = 'high', > / > &SYSTEM > ibrav = 0, > nat = 511, > ntyp = 2, > ecutwfc = 80, > tot_charge = -1.000000, > ! nbnd = 1024, > nspin = 2, > tot_magnetization = 2, > !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! > ! Hybrid setup > !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! > input_dft = hse, > nqx1 = 1, nqx2 = 1, nqx3 = 1, > screening_parameter = 0.2, > exx_fraction = 0.25, > ecutfock = 160, > localization_thr = 0.004 > / > &ELECTRONS > adaptive_thr=.true., > conv_thr = 0.5D-6 , > / > &IONS > / > CELL_PARAMETERS bohr > 27.0695068326712840 0.0000000000000000 0.0000000000000000 > 0.0000000000000000 27.0695068326712840 0.0000000000000000 > 0.0000000000000000 0.0000000000000000 27.0695068326712840 > ATOMIC_SPECIES > C 12.01070 C_ONCV_PBE-1.0.upf > N 14.00670 N_ONCV_PBE-1.0.upf > ATOMIC_POSITIONS crystal > C -0.000009344 -0.000009344 -0.000009344 > C 0.249984570 -0.000285066 -0.000285066 > C 0.499962799 0.000086616 0.000086616 > C 0.749977638 0.000010648 0.000010648 > C -0.000285066 0.249984570 -0.000285066 > C 0.249960195 0.249960195 0.000025154 > C 0.499678262 0.250091531 0.000381581 > C 0.749978740 0.249996631 0.000017491 > C 0.000086616 0.499962799 0.000086616 > C 0.250091531 0.499678262 0.000381581 > C 0.499977111 0.499977111 -0.000013400 > C 0.750014266 0.499986856 0.000008923 > C 0.000010648 0.749977638 0.000010648 > C 0.249996631 0.749978740 0.000017491 > C 0.499986856 0.750014266 0.000008923 > C 0.749993268 0.749993268 0.000005884 > C -0.000285066 -0.000285066 0.249984570 > C 0.249960195 0.000025154 0.249960195 > C 0.499678262 0.000381581 0.250091531 > C 0.749978740 0.000017491 0.249996631 > C 0.000025154 0.249960195 0.249960195 > N 0.243284392 0.243284392 0.243284392 > C 0.499432354 0.250383641 0.250383641 > C 0.749958723 0.250000747 0.250000747 > C 0.000381581 0.499678262 0.250091531 > C 0.250383641 0.499432354 0.250383641 > C 0.500785429 0.500785429 0.250343461 > C 0.749991225 0.499977359 0.250014066 > C 0.000017491 0.749978740 0.249996631 > C 0.250000747 0.749958723 0.250000747 > C 0.499977359 0.749991225 0.250014066 > C 0.750060370 0.750060370 0.250026002 > C 0.000086616 0.000086616 0.499962799 > C 0.250091531 0.000381581 0.499678262 > C 0.499977111 -0.000013400 0.499977111 > C 0.750014266 0.000008923 0.499986856 > C 0.000381581 0.250091531 0.499678262 > C 0.250383641 0.250383641 0.499432354 > C 0.500785429 0.250343461 0.500785429 > C 0.749991225 0.250014066 0.499977359 > C -0.000013400 0.499977111 0.499977111 > C 0.250343461 0.500785429 0.500785429 > C 0.499897273 0.499897273 0.499897273 > C 0.750020385 0.500005144 0.500005144 > C 0.000008923 0.750014266 0.499986856 > C 0.250014066 0.749991225 0.499977359 > C 0.500005144 0.750020385 0.500005144 > C 0.749990003 0.749990003 0.499996055 > C 0.000010648 0.000010648 0.749977638 > C 0.249996631 0.000017491 0.749978740 > C 0.499986856 0.000008923 0.750014266 > C 0.749993268 0.000005884 0.749993268 > C 0.000017491 0.249996631 0.749978740 > C 0.250000747 0.250000747 0.749958723 > C 0.499977359 0.250014066 0.749991225 > C 0.750060370 0.250026002 0.750060370 > C 0.000008923 0.499986856 0.750014266 > C 0.250014066 0.499977359 0.749991225 > C 0.500005144 0.500005144 0.750020385 > C 0.749990003 0.499996055 0.749990003 > C 0.000005884 0.749993268 0.749993268 > C 0.250026002 0.750060370 0.750060370 > C 0.499996055 0.749990003 0.749990003 > C 0.749998608 0.749998608 0.749998608 > C 0.124860201 0.124860201 -0.000302809 > C 0.374861101 0.125036163 0.000153045 > C 0.624871866 0.125040374 0.000113755 > C 0.874943574 0.124997635 -0.000025429 > C 0.125036163 0.374861101 0.000153045 > C 0.374962784 0.374962784 0.000212227 > C 0.625112219 0.374947631 -0.000125445 > C 0.875029587 0.374992878 0.000033906 > C 0.125040374 0.624871866 0.000113755 > C 0.374947631 0.625112219 -0.000125445 > C 0.624971869 0.624971869 0.000032574 > C 0.875008354 0.624993803 0.000004896 > C 0.124997635 0.874943574 -0.000025429 > C 0.374992878 0.875029587 0.000033906 > C 0.624993803 0.875008354 0.000004896 > C 0.875001470 0.875001470 0.000005863 > C 0.123920077 0.123920077 0.249677171 > C 0.373786025 0.126259515 0.250617672 > C 0.624871788 0.125070872 0.250021893 > C 0.875000161 0.125014218 0.250010254 > C 0.126259515 0.373786025 0.250617672 > C 0.379865325 0.379865325 0.246967038 > C 0.624903720 0.374979647 0.250061506 > C 0.875053792 0.374996698 0.250010055 > C 0.125070872 0.624871788 0.250021893 > C 0.374979647 0.624903720 0.250061506 > C 0.625265314 0.625265314 0.250061972 > C 0.875089418 0.624910732 0.250011582 > C 0.125014218 0.875000161 0.250010254 > C 0.374996698 0.875053792 0.250010055 > C 0.624910732 0.875089418 0.250011582 > C 0.874955759 0.874955759 0.250015286 > C 0.125356687 0.125356687 0.499577683 > C 0.374823634 0.124665389 0.500372851 > C 0.625045175 0.125026374 0.499975579 > C 0.875059513 0.125021117 0.499963495 > C 0.124665389 0.374823634 0.500372851 > C 0.375012551 0.375012551 0.499798652 > C 0.625031415 0.375026758 0.500049456 > C 0.875068163 0.374983384 0.499965748 > C 0.125026374 0.625045175 0.499975579 > C 0.375026758 0.625031415 0.500049456 > C 0.624955241 0.624955241 0.499984967 > C 0.874997142 0.624997351 0.499995411 > C 0.125021117 0.875059513 0.499963495 > C 0.374983384 0.875068163 0.499965748 > C 0.624997351 0.874997142 0.499995411 > C 0.875012835 0.875012835 0.499993087 > C 0.125006487 0.125006487 0.749975698 > C 0.374981181 0.125024697 0.749972140 > C 0.624987833 0.125006974 0.750026475 > C 0.875017210 0.125009086 0.749973820 > C 0.125024697 0.374981181 0.749972140 > C 0.374998388 0.374998388 0.749976553 > C 0.625006759 0.375006869 0.750025636 > C 0.874979755 0.374984056 0.750033111 > C 0.125006974 0.624987833 0.750026475 > C 0.375006869 0.625006759 0.750025636 > C 0.624995150 0.624995150 0.749992025 > C 0.875005445 0.624995646 0.749993709 > C 0.125009086 0.875017210 0.749973820 > C 0.374984056 0.874979755 0.750033111 > C 0.624995646 0.875005445 0.749993709 > C 0.875000618 0.875000618 0.749998788 > C -0.000302809 0.124860201 0.124860201 > C 0.249677171 0.123920077 0.123920077 > C 0.499577683 0.125356687 0.125356687 > C 0.749975698 0.125006487 0.125006487 > C 0.000153045 0.374861101 0.125036163 > C 0.250617672 0.373786025 0.126259515 > C 0.500372851 0.374823634 0.124665389 > C 0.749972140 0.374981181 0.125024697 > C 0.000113755 0.624871866 0.125040374 > C 0.250021893 0.624871788 0.125070872 > C 0.499975579 0.625045175 0.125026374 > C 0.750026475 0.624987833 0.125006974 > C -0.000025429 0.874943574 0.124997635 > C 0.250010254 0.875000161 0.125014218 > C 0.499963495 0.875059513 0.125021117 > C 0.749973820 0.875017210 0.125009086 > C 0.000153045 0.125036163 0.374861101 > C 0.250617672 0.126259515 0.373786025 > C 0.500372851 0.124665389 0.374823634 > C 0.749972140 0.125024697 0.374981181 > C 0.000212227 0.374962784 0.374962784 > C 0.246967038 0.379865325 0.379865325 > C 0.499798652 0.375012551 0.375012551 > C 0.749976553 0.374998388 0.374998388 > C -0.000125445 0.625112219 0.374947631 > C 0.250061506 0.624903720 0.374979647 > C 0.500049456 0.625031415 0.375026758 > C 0.750025636 0.625006759 0.375006869 > C 0.000033906 0.875029587 0.374992878 > C 0.250010055 0.875053792 0.374996698 > C 0.499965748 0.875068163 0.374983384 > C 0.750033111 0.874979755 0.374984056 > C 0.000113755 0.125040374 0.624871866 > C 0.250021893 0.125070872 0.624871788 > C 0.499975579 0.125026374 0.625045175 > C 0.750026475 0.125006974 0.624987833 > C -0.000125445 0.374947631 0.625112219 > C 0.250061506 0.374979647 0.624903720 > C 0.500049456 0.375026758 0.625031415 > C 0.750025636 0.375006869 0.625006759 > C 0.000032574 0.624971869 0.624971869 > C 0.250061972 0.625265314 0.625265314 > C 0.499984967 0.624955241 0.624955241 > C 0.749992025 0.624995150 0.624995150 > C 0.000004896 0.875008354 0.624993803 > C 0.250011582 0.875089418 0.624910732 > C 0.499995411 0.874997142 0.624997351 > C 0.749993709 0.875005445 0.624995646 > C -0.000025429 0.124997635 0.874943574 > C 0.250010254 0.125014218 0.875000161 > C 0.499963495 0.125021117 0.875059513 > C 0.749973820 0.125009086 0.875017210 > C 0.000033906 0.374992878 0.875029587 > C 0.250010055 0.374996698 0.875053792 > C 0.499965748 0.374983384 0.875068163 > C 0.750033111 0.374984056 0.874979755 > C 0.000004896 0.624993803 0.875008354 > C 0.250011582 0.624910732 0.875089418 > C 0.499995411 0.624997351 0.874997142 > C 0.749993709 0.624995646 0.875005445 > C 0.000005863 0.875001470 0.875001470 > C 0.250015286 0.874955759 0.874955759 > C 0.499993087 0.875012835 0.875012835 > C 0.749998788 0.875000618 0.875000618 > C 0.124860201 -0.000302809 0.124860201 > C 0.374861101 0.000153045 0.125036163 > C 0.624871866 0.000113755 0.125040374 > C 0.874943574 -0.000025429 0.124997635 > C 0.123920077 0.249677171 0.123920077 > C 0.373786025 0.250617672 0.126259515 > C 0.624871788 0.250021893 0.125070872 > C 0.875000161 0.250010254 0.125014218 > C 0.125356687 0.499577683 0.125356687 > C 0.374823634 0.500372851 0.124665389 > C 0.625045175 0.499975579 0.125026374 > C 0.875059513 0.499963495 0.125021117 > C 0.125006487 0.749975698 0.125006487 > C 0.374981181 0.749972140 0.125024697 > C 0.624987833 0.750026475 0.125006974 > C 0.875017210 0.749973820 0.125009086 > C 0.125036163 0.000153045 0.374861101 > C 0.374962784 0.000212227 0.374962784 > C 0.625112219 -0.000125445 0.374947631 > C 0.875029587 0.000033906 0.374992878 > C 0.126259515 0.250617672 0.373786025 > C 0.379865325 0.246967038 0.379865325 > C 0.624903720 0.250061506 0.374979647 > C 0.875053792 0.250010055 0.374996698 > C 0.124665389 0.500372851 0.374823634 > C 0.375012551 0.499798652 0.375012551 > C 0.625031415 0.500049456 0.375026758 > C 0.875068163 0.499965748 0.374983384 > C 0.125024697 0.749972140 0.374981181 > C 0.374998388 0.749976553 0.374998388 > C 0.625006759 0.750025636 0.375006869 > C 0.874979755 0.750033111 0.374984056 > C 0.125040374 0.000113755 0.624871866 > C 0.374947631 -0.000125445 0.625112219 > C 0.624971869 0.000032574 0.624971869 > C 0.875008354 0.000004896 0.624993803 > C 0.125070872 0.250021893 0.624871788 > C 0.374979647 0.250061506 0.624903720 > C 0.625265314 0.250061972 0.625265314 > C 0.875089418 0.250011582 0.624910732 > C 0.125026374 0.499975579 0.625045175 > C 0.375026758 0.500049456 0.625031415 > C 0.624955241 0.499984967 0.624955241 > C 0.874997142 0.499995411 0.624997351 > C 0.125006974 0.750026475 0.624987833 > C 0.375006869 0.750025636 0.625006759 > C 0.624995150 0.749992025 0.624995150 > C 0.875005445 0.749993709 0.624995646 > C 0.124997635 -0.000025429 0.874943574 > C 0.374992878 0.000033906 0.875029587 > C 0.624993803 0.000004896 0.875008354 > C 0.875001470 0.000005863 0.875001470 > C 0.125014218 0.250010254 0.875000161 > C 0.374996698 0.250010055 0.875053792 > C 0.624910732 0.250011582 0.875089418 > C 0.874955759 0.250015286 0.874955759 > C 0.125021117 0.499963495 0.875059513 > C 0.374983384 0.499965748 0.875068163 > C 0.624997351 0.499995411 0.874997142 > C 0.875012835 0.499993087 0.875012835 > C 0.125009086 0.749973820 0.875017210 > C 0.374984056 0.750033111 0.874979755 > C 0.624995646 0.749993709 0.875005445 > C 0.875000618 0.749998788 0.875000618 > C 0.062422250 0.062422250 0.062422250 > C 0.312287148 0.062031201 0.062031201 > C 0.562264251 0.062683341 0.062683341 > C 0.812470102 0.062497707 0.062497707 > C 0.062031201 0.312287148 0.062031201 > C 0.312444487 0.312444487 0.062940136 > C 0.562644585 0.312605218 0.062383257 > C 0.812494351 0.312506302 0.062531392 > C 0.062683341 0.562264251 0.062683341 > C 0.312605218 0.562644585 0.062383257 > C 0.562469343 0.562469343 0.062542263 > C 0.812530821 0.562493621 0.062506465 > C 0.062497707 0.812470102 0.062497707 > C 0.312506302 0.812494351 0.062531392 > C 0.562493621 0.812530821 0.062506465 > C 0.812497186 0.812497186 0.062503513 > C 0.062031201 0.062031201 0.312287148 > C 0.312444487 0.062940136 0.312444487 > C 0.562644585 0.062383257 0.312605218 > C 0.812494351 0.062531392 0.312506302 > C 0.062940136 0.312444487 0.312444487 > C 0.562186090 0.312612422 0.312612422 > C 0.812504767 0.312503163 0.312503163 > C 0.062383257 0.562644585 0.312605218 > C 0.312612422 0.562186090 0.312612422 > C 0.562961640 0.562961640 0.312436778 > C 0.812531355 0.562458173 0.312498513 > C 0.062531392 0.812494351 0.312506302 > C 0.312503163 0.812504767 0.312503163 > C 0.562458173 0.812531355 0.312498513 > C 0.812510426 0.812510426 0.312496121 > C 0.062683341 0.062683341 0.562264251 > C 0.312605218 0.062383257 0.562644585 > C 0.562469343 0.062542263 0.562469343 > C 0.812530821 0.062506465 0.562493621 > C 0.062383257 0.312605218 0.562644585 > C 0.312612422 0.312612422 0.562186090 > C 0.562961640 0.312436778 0.562961640 > C 0.812531355 0.312498513 0.562458173 > C 0.062542263 0.562469343 0.562469343 > C 0.312436778 0.562961640 0.562961640 > C 0.562403474 0.562403474 0.562403474 > C 0.812498575 0.562498737 0.562498737 > C 0.062506465 0.812530821 0.562493621 > C 0.312498513 0.812531355 0.562458173 > C 0.562498737 0.812498575 0.562498737 > C 0.812498106 0.812498106 0.562497120 > C 0.062497707 0.062497707 0.812470102 > C 0.312506302 0.062531392 0.812494351 > C 0.562493621 0.062506465 0.812530821 > C 0.812497186 0.062503513 0.812497186 > C 0.062531392 0.312506302 0.812494351 > C 0.312503163 0.312503163 0.812504767 > C 0.562458173 0.312498513 0.812531355 > C 0.812510426 0.312496121 0.812510426 > C 0.062506465 0.562493621 0.812530821 > C 0.312498513 0.562458173 0.812531355 > C 0.562498737 0.562498737 0.812498575 > C 0.812498106 0.562497120 0.812498106 > C 0.062503513 0.812497186 0.812497186 > C 0.312496121 0.812510426 0.812510426 > C 0.562497120 0.812498106 0.812498106 > C 0.812499593 0.812499593 0.812499593 > C 0.187137428 0.187137428 0.061909510 > C 0.436763767 0.187717264 0.063315396 > C 0.687422031 0.187522154 0.062581374 > C 0.937348984 0.187459465 0.062395240 > C 0.187717264 0.436763767 0.063315396 > C 0.437526176 0.437526176 0.062537974 > C 0.687524323 0.437500507 0.062479795 > C 0.937600789 0.437476385 0.062599841 > C 0.187522154 0.687422031 0.062581374 > C 0.437500507 0.687524323 0.062479795 > C 0.687490699 0.687490699 0.062508463 > C 0.937539985 0.687447099 0.062513585 > C 0.187459465 0.937348984 0.062395240 > C 0.437476385 0.937600789 0.062599841 > C 0.687447099 0.937539985 0.062513585 > C 0.937494812 0.937494812 0.062502076 > C 0.187478878 0.187478878 0.309302885 > C 0.436745693 0.188674556 0.313334814 > C 0.687409758 0.187550483 0.312511710 > C 0.937562536 0.187539278 0.312484380 > C 0.188674556 0.436745693 0.313334814 > C 0.437583477 0.437583477 0.312082479 > C 0.687447178 0.437479223 0.312503218 > C 0.937675651 0.437398827 0.312509036 > C 0.187550483 0.687409758 0.312511710 > C 0.437479223 0.687447178 0.312503218 > C 0.687634332 0.687634332 0.312471943 > C 0.937452148 0.687547291 0.312521594 > C 0.187539278 0.937562536 0.312484380 > C 0.437398827 0.937675651 0.312509036 > C 0.687547291 0.937452148 0.312521594 > C 0.937389845 0.937389845 0.312472224 > C 0.187842483 0.187842483 0.562088030 > C 0.437588054 0.187546884 0.562579044 > C 0.687555665 0.187500385 0.562543477 > C 0.937713670 0.187511866 0.562280474 > C 0.187546884 0.437588054 0.562579044 > C 0.437377251 0.437377251 0.562367126 > C 0.687503398 0.437492384 0.562461928 > C 0.937485918 0.437504117 0.562521808 > C 0.187500385 0.687555665 0.562543477 > C 0.437492384 0.687503398 0.562461928 > C 0.687472437 0.687472437 0.562487532 > C 0.937513310 0.687490949 0.562493853 > C 0.187511866 0.937713670 0.562280474 > C 0.437504117 0.937485918 0.562521808 > C 0.687490949 0.937513310 0.562493853 > C 0.937528390 0.937528390 0.562492184 > C 0.187517624 0.187517624 0.812487682 > C 0.437489342 0.187516807 0.812511954 > C 0.687464924 0.187490895 0.812551315 > C 0.937498643 0.187496329 0.812468949 > C 0.187516807 0.437489342 0.812511954 > C 0.437479489 0.437479489 0.812527809 > C 0.687497565 0.437504251 0.812499036 > C 0.937520822 0.437505196 0.812523170 > C 0.187490895 0.687464924 0.812551315 > C 0.437504251 0.687497565 0.812499036 > C 0.687495485 0.687495485 0.812497098 > C 0.937502208 0.687497860 0.812499532 > C 0.187496329 0.937498643 0.812468949 > C 0.437505196 0.937520822 0.812523170 > C 0.687497860 0.937502208 0.812499532 > C 0.937504454 0.937504454 0.812495438 > C 0.187137428 0.061909510 0.187137428 > C 0.436763767 0.063315396 0.187717264 > C 0.687422031 0.062581374 0.187522154 > C 0.937348984 0.062395240 0.187459465 > C 0.187478878 0.309302885 0.187478878 > C 0.436745693 0.313334814 0.188674556 > C 0.687409758 0.312511710 0.187550483 > C 0.937562536 0.312484380 0.187539278 > C 0.187842483 0.562088030 0.187842483 > C 0.437588054 0.562579044 0.187546884 > C 0.687555665 0.562543477 0.187500385 > C 0.937713670 0.562280474 0.187511866 > C 0.187517624 0.812487682 0.187517624 > C 0.437489342 0.812511954 0.187516807 > C 0.687464924 0.812551315 0.187490895 > C 0.937498643 0.812468949 0.187496329 > C 0.187717264 0.063315396 0.436763767 > C 0.437526176 0.062537974 0.437526176 > C 0.687524323 0.062479795 0.437500507 > C 0.937600789 0.062599841 0.437476385 > C 0.188674556 0.313334814 0.436745693 > C 0.437583477 0.312082479 0.437583477 > C 0.687447178 0.312503218 0.437479223 > C 0.937675651 0.312509036 0.437398827 > C 0.187546884 0.562579044 0.437588054 > C 0.437377251 0.562367126 0.437377251 > C 0.687503398 0.562461928 0.437492384 > C 0.937485918 0.562521808 0.437504117 > C 0.187516807 0.812511954 0.437489342 > C 0.437479489 0.812527809 0.437479489 > C 0.687497565 0.812499036 0.437504251 > C 0.937520822 0.812523170 0.437505196 > C 0.187522154 0.062581374 0.687422031 > C 0.437500507 0.062479795 0.687524323 > C 0.687490699 0.062508463 0.687490699 > C 0.937539985 0.062513585 0.687447099 > C 0.187550483 0.312511710 0.687409758 > C 0.437479223 0.312503218 0.687447178 > C 0.687634332 0.312471943 0.687634332 > C 0.937452148 0.312521594 0.687547291 > C 0.187500385 0.562543477 0.687555665 > C 0.437492384 0.562461928 0.687503398 > C 0.687472437 0.562487532 0.687472437 > C 0.937513310 0.562493853 0.687490949 > C 0.187490895 0.812551315 0.687464924 > C 0.437504251 0.812499036 0.687497565 > C 0.687495485 0.812497098 0.687495485 > C 0.937502208 0.812499532 0.687497860 > C 0.187459465 0.062395240 0.937348984 > C 0.437476385 0.062599841 0.937600789 > C 0.687447099 0.062513585 0.937539985 > C 0.937494812 0.062502076 0.937494812 > C 0.187539278 0.312484380 0.937562536 > C 0.437398827 0.312509036 0.937675651 > C 0.687547291 0.312521594 0.937452148 > C 0.937389845 0.312472224 0.937389845 > C 0.187511866 0.562280474 0.937713670 > C 0.437504117 0.562521808 0.937485918 > C 0.687490949 0.562493853 0.937513310 > C 0.937528390 0.562492184 0.937528390 > C 0.187496329 0.812468949 0.937498643 > C 0.437505196 0.812523170 0.937520822 > C 0.687497860 0.812499532 0.937502208 > C 0.937504454 0.812495438 0.937504454 > C 0.061909510 0.187137428 0.187137428 > C 0.309302885 0.187478878 0.187478878 > C 0.562088030 0.187842483 0.187842483 > C 0.812487682 0.187517624 0.187517624 > C 0.063315396 0.436763767 0.187717264 > C 0.313334814 0.436745693 0.188674556 > C 0.562579044 0.437588054 0.187546884 > C 0.812511954 0.437489342 0.187516807 > C 0.062581374 0.687422031 0.187522154 > C 0.312511710 0.687409758 0.187550483 > C 0.562543477 0.687555665 0.187500385 > C 0.812551315 0.687464924 0.187490895 > C 0.062395240 0.937348984 0.187459465 > C 0.312484380 0.937562536 0.187539278 > C 0.562280474 0.937713670 0.187511866 > C 0.812468949 0.937498643 0.187496329 > C 0.063315396 0.187717264 0.436763767 > C 0.313334814 0.188674556 0.436745693 > C 0.562579044 0.187546884 0.437588054 > C 0.812511954 0.187516807 0.437489342 > C 0.062537974 0.437526176 0.437526176 > C 0.312082479 0.437583477 0.437583477 > C 0.562367126 0.437377251 0.437377251 > C 0.812527809 0.437479489 0.437479489 > C 0.062479795 0.687524323 0.437500507 > C 0.312503218 0.687447178 0.437479223 > C 0.562461928 0.687503398 0.437492384 > C 0.812499036 0.687497565 0.437504251 > C 0.062599841 0.937600789 0.437476385 > C 0.312509036 0.937675651 0.437398827 > C 0.562521808 0.937485918 0.437504117 > C 0.812523170 0.937520822 0.437505196 > C 0.062581374 0.187522154 0.687422031 > C 0.312511710 0.187550483 0.687409758 > C 0.562543477 0.187500385 0.687555665 > C 0.812551315 0.187490895 0.687464924 > C 0.062479795 0.437500507 0.687524323 > C 0.312503218 0.437479223 0.687447178 > C 0.562461928 0.437492384 0.687503398 > C 0.812499036 0.437504251 0.687497565 > C 0.062508463 0.687490699 0.687490699 > C 0.312471943 0.687634332 0.687634332 > C 0.562487532 0.687472437 0.687472437 > C 0.812497098 0.687495485 0.687495485 > C 0.062513585 0.937539985 0.687447099 > C 0.312521594 0.937452148 0.687547291 > C 0.562493853 0.937513310 0.687490949 > C 0.812499532 0.937502208 0.687497860 > C 0.062395240 0.187459465 0.937348984 > C 0.312484380 0.187539278 0.937562536 > C 0.562280474 0.187511866 0.937713670 > C 0.812468949 0.187496329 0.937498643 > C 0.062599841 0.437476385 0.937600789 > C 0.312509036 0.437398827 0.937675651 > C 0.562521808 0.437504117 0.937485918 > C 0.812523170 0.437505196 0.937520822 > C 0.062513585 0.687447099 0.937539985 > C 0.312521594 0.687547291 0.937452148 > C 0.562493853 0.687490949 0.937513310 > C 0.812499532 0.687497860 0.937502208 > C 0.062502076 0.937494812 0.937494812 > C 0.312472224 0.937389845 0.937389845 > C 0.562492184 0.937528390 0.937528390 > C 0.812495438 0.937504454 0.937504454 > K_POINTS gamma > > > > On Fri, May 10, 2019 at 4:21 PM Lukas Razinkovas <[email protected]> > wrote: > >> Thanks for response. I gonna try ground state and non fractional >> occupations and report results. >> >> Lukas >> >
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