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 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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 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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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