[QE-users] L - ACE scf loop Infinite
Lukas Razinkovas
lukas.razinkovas at ftmc.lt
Sat May 11 12:27:37 CEST 2019
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 <lukas.razinkovas at ftmc.lt>
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 <lukas.razinkovas at ftmc.lt>
> wrote:
>
>> Thanks for response. I gonna try ground state and non fractional
>> occupations and report results.
>>
>> Lukas
>>
>
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