! Pwscf input file created with ciftopw.py ! Compound: Sr3Co2Cl2O5 &control calculation = 'bands' prefix = 'Sr3Co2Cl2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 23.2810947708517944 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9495284196058438 celldm(5) = -0.9495284196058438 celldm(6) = 0.8990568392116876 nat = 12 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 324 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00877193 1.0 0.00000000 0.00000000 0.01754386 1.0 0.00000000 0.00000000 0.02631579 1.0 0.00000000 0.00000000 0.03508772 1.0 0.00000000 0.00000000 0.04385965 1.0 0.00000000 0.00000000 0.05263158 1.0 0.00000000 0.00000000 0.06140351 1.0 0.00000000 0.00000000 0.07017544 1.0 0.00000000 0.00000000 0.07894737 1.0 0.00000000 0.00000000 0.08771930 1.0 0.00000000 0.00000000 0.09649123 1.0 0.00000000 0.00000000 0.10526316 1.0 0.00000000 0.00000000 0.11403509 1.0 0.00000000 0.00000000 0.12280702 1.0 0.00000000 0.00000000 0.13157895 1.0 0.00000000 0.00000000 0.14035088 1.0 0.00000000 0.00000000 0.14912281 1.0 0.00000000 0.00000000 0.15789474 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.17543860 1.0 0.00000000 0.00000000 0.18421053 1.0 0.00000000 0.00000000 0.19298246 1.0 0.00000000 0.00000000 0.20175439 1.0 0.00000000 0.00000000 0.21052632 1.0 0.00000000 0.00000000 0.21929825 1.0 0.00000000 0.00000000 0.22807018 1.0 0.00000000 0.00000000 0.23684211 1.0 0.00000000 0.00000000 0.24561404 1.0 0.00000000 0.00000000 0.25438596 1.0 0.00000000 0.00000000 0.26315789 1.0 0.00000000 0.00000000 0.27192982 1.0 0.00000000 0.00000000 0.28070175 1.0 0.00000000 0.00000000 0.28947368 1.0 0.00000000 0.00000000 0.29824561 1.0 0.00000000 0.00000000 0.30701754 1.0 0.00000000 0.00000000 0.31578947 1.0 0.00000000 0.00000000 0.32456140 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34210526 1.0 0.00000000 0.00000000 0.35087719 1.0 0.00000000 0.00000000 0.35964912 1.0 0.00000000 0.00000000 0.36842105 1.0 0.00000000 0.00000000 0.37719298 1.0 0.00000000 0.00000000 0.38596491 1.0 0.00000000 0.00000000 0.39473684 1.0 0.00000000 0.00000000 0.40350877 1.0 0.00000000 0.00000000 0.41228070 1.0 0.00000000 0.00000000 0.42105263 1.0 0.00000000 0.00000000 0.42982456 1.0 0.00000000 0.00000000 0.43859649 1.0 0.00000000 0.00000000 0.44736842 1.0 0.00000000 0.00000000 0.45614035 1.0 0.00000000 0.00000000 0.46491228 1.0 0.00000000 0.00000000 0.47368421 1.0 0.00000000 0.00000000 0.48245614 1.0 0.00000000 0.00000000 0.49122807 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00664430 0.00664430 0.50000000 1.0 -0.01328859 0.01328859 0.50000000 1.0 -0.01328859 0.01328859 0.50000000 1.0 -0.01937248 0.01937248 0.49391611 1.0 -0.02545638 0.02545638 0.48783221 1.0 -0.03154027 0.03154027 0.48174832 1.0 -0.03762416 0.03762416 0.47566443 1.0 -0.04370805 0.04370805 0.46958054 1.0 -0.04979195 0.04979195 0.46349664 1.0 -0.05587584 0.05587584 0.45741275 1.0 -0.06195973 0.06195973 0.45132886 1.0 -0.06804362 0.06804362 0.44524497 1.0 -0.07412752 0.07412752 0.43916107 1.0 -0.08021141 0.08021141 0.43307718 1.0 -0.08629530 0.08629530 0.42699329 1.0 -0.09237920 0.09237920 0.42090940 1.0 -0.09846309 0.09846309 0.41482550 1.0 -0.10454698 0.10454698 0.40874161 1.0 -0.11063087 0.11063087 0.40265772 1.0 -0.11671477 0.11671477 0.39657383 1.0 -0.12279866 0.12279866 0.39048993 1.0 -0.12888255 0.12888255 0.38440604 1.0 -0.13496644 0.13496644 0.37832215 1.0 -0.14105034 0.14105034 0.37223826 1.0 -0.14713423 0.14713423 0.36615436 1.0 -0.15321812 0.15321812 0.36007047 1.0 -0.15930201 0.15930201 0.35398658 1.0 -0.16538591 0.16538591 0.34790268 1.0 -0.17146980 0.17146980 0.34181879 1.0 -0.17755369 0.17755369 0.33573490 1.0 -0.18363758 0.18363758 0.32965101 1.0 -0.18972148 0.18972148 0.32356711 1.0 -0.19580537 0.19580537 0.31748322 1.0 -0.20188926 0.20188926 0.31139933 1.0 -0.20797315 0.20797315 0.30531544 1.0 -0.21405705 0.21405705 0.29923154 1.0 -0.22014094 0.22014094 0.29314765 1.0 -0.22622483 0.22622483 0.28706376 1.0 -0.23230873 0.23230873 0.28097987 1.0 -0.23839262 0.23839262 0.27489597 1.0 -0.24447651 0.24447651 0.26881208 1.0 -0.25056040 0.25056040 0.26272819 1.0 -0.25664430 0.25664430 0.25664430 1.0 -0.25664430 0.25664430 0.25664430 1.0 -0.25053372 0.25053372 0.25053372 1.0 -0.24442314 0.24442314 0.24442314 1.0 -0.23831256 0.23831256 0.23831256 1.0 -0.23220198 0.23220198 0.23220198 1.0 -0.22609140 0.22609140 0.22609140 1.0 -0.21998082 0.21998082 0.21998082 1.0 -0.21387025 0.21387025 0.21387025 1.0 -0.20775967 0.20775967 0.20775967 1.0 -0.20164909 0.20164909 0.20164909 1.0 -0.19553851 0.19553851 0.19553851 1.0 -0.18942793 0.18942793 0.18942793 1.0 -0.18331735 0.18331735 0.18331735 1.0 -0.17720678 0.17720678 0.17720678 1.0 -0.17109620 0.17109620 0.17109620 1.0 -0.16498562 0.16498562 0.16498562 1.0 -0.15887504 0.15887504 0.15887504 1.0 -0.15276446 0.15276446 0.15276446 1.0 -0.14665388 0.14665388 0.14665388 1.0 -0.14054330 0.14054330 0.14054330 1.0 -0.13443273 0.13443273 0.13443273 1.0 -0.12832215 0.12832215 0.12832215 1.0 -0.12221157 0.12221157 0.12221157 1.0 -0.11610099 0.11610099 0.11610099 1.0 -0.10999041 0.10999041 0.10999041 1.0 -0.10387983 0.10387983 0.10387983 1.0 -0.09776926 0.09776926 0.09776926 1.0 -0.09165868 0.09165868 0.09165868 1.0 -0.08554810 0.08554810 0.08554810 1.0 -0.07943752 0.07943752 0.07943752 1.0 -0.07332694 0.07332694 0.07332694 1.0 -0.06721636 0.06721636 0.06721636 1.0 -0.06110578 0.06110578 0.06110578 1.0 -0.05499521 0.05499521 0.05499521 1.0 -0.04888463 0.04888463 0.04888463 1.0 -0.04277405 0.04277405 0.04277405 1.0 -0.03666347 0.03666347 0.03666347 1.0 -0.03055289 0.03055289 0.03055289 1.0 -0.02444231 0.02444231 0.02444231 1.0 -0.01833174 0.01833174 0.01833174 1.0 -0.01222116 0.01222116 0.01222116 1.0 -0.00611058 0.00611058 0.00611058 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.03571429 0.03571429 -0.03571429 1.0 0.07142857 0.07142857 -0.07142857 1.0 0.10714286 0.10714286 -0.10714286 1.0 0.14285714 0.14285714 -0.14285714 1.0 0.17857143 0.17857143 -0.17857143 1.0 0.21428571 0.21428571 -0.21428571 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.28571429 0.28571429 -0.28571429 1.0 0.32142857 0.32142857 -0.32142857 1.0 0.35714286 0.35714286 -0.35714286 1.0 0.39285714 0.39285714 -0.39285714 1.0 0.42857143 0.42857143 -0.42857143 1.0 0.46428571 0.46428571 -0.46428571 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49391611 0.50608389 -0.49391611 1.0 0.48783221 0.51216779 -0.48783221 1.0 0.48174832 0.51825168 -0.48174832 1.0 0.47566443 0.52433557 -0.47566443 1.0 0.46958054 0.53041946 -0.46958054 1.0 0.46349664 0.53650336 -0.46349664 1.0 0.45741275 0.54258725 -0.45741275 1.0 0.45132886 0.54867114 -0.45132886 1.0 0.44524497 0.55475503 -0.44524497 1.0 0.43916107 0.56083893 -0.43916107 1.0 0.43307718 0.56692282 -0.43307718 1.0 0.42699329 0.57300671 -0.42699329 1.0 0.42090940 0.57909060 -0.42090940 1.0 0.41482550 0.58517450 -0.41482550 1.0 0.40874161 0.59125839 -0.40874161 1.0 0.40265772 0.59734228 -0.40265772 1.0 0.39657383 0.60342617 -0.39657383 1.0 0.39048993 0.60951007 -0.39048993 1.0 0.38440604 0.61559396 -0.38440604 1.0 0.37832215 0.62167785 -0.37832215 1.0 0.37223826 0.62776174 -0.37223826 1.0 0.36615436 0.63384564 -0.36615436 1.0 0.36007047 0.63992953 -0.36007047 1.0 0.35398658 0.64601342 -0.35398658 1.0 0.34790268 0.65209732 -0.34790268 1.0 0.34181879 0.65818121 -0.34181879 1.0 0.33573490 0.66426510 -0.33573490 1.0 0.32965101 0.67034899 -0.32965101 1.0 0.32356711 0.67643289 -0.32356711 1.0 0.31748322 0.68251678 -0.31748322 1.0 0.31139933 0.68860067 -0.31139933 1.0 0.30531544 0.69468456 -0.30531544 1.0 0.29923154 0.70076846 -0.29923154 1.0 0.29314765 0.70685235 -0.29314765 1.0 0.28706376 0.71293624 -0.28706376 1.0 0.28097987 0.71902013 -0.28097987 1.0 0.27489597 0.72510403 -0.27489597 1.0 0.26881208 0.73118792 -0.26881208 1.0 0.26272819 0.73727181 -0.26272819 1.0 0.25664430 0.74335570 -0.25664430 1.0 0.25664430 0.74335570 -0.25664430 1.0 0.21998082 0.70859060 -0.21998082 1.0 0.18331735 0.67382550 -0.18331735 1.0 0.14665388 0.63906040 -0.14665388 1.0 0.10999041 0.60429530 -0.10999041 1.0 0.07332694 0.56953020 -0.07332694 1.0 0.03666347 0.53476510 -0.03666347 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00609756 0.49390244 0.00609756 1.0 0.01219512 0.48780488 0.01219512 1.0 0.01829268 0.48170732 0.01829268 1.0 0.02439024 0.47560976 0.02439024 1.0 0.03048780 0.46951220 0.03048780 1.0 0.03658537 0.46341463 0.03658537 1.0 0.04268293 0.45731707 0.04268293 1.0 0.04878049 0.45121951 0.04878049 1.0 0.05487805 0.44512195 0.05487805 1.0 0.06097561 0.43902439 0.06097561 1.0 0.06707317 0.43292683 0.06707317 1.0 0.07317073 0.42682927 0.07317073 1.0 0.07926829 0.42073171 0.07926829 1.0 0.08536585 0.41463415 0.08536585 1.0 0.09146341 0.40853659 0.09146341 1.0 0.09756098 0.40243902 0.09756098 1.0 0.10365854 0.39634146 0.10365854 1.0 0.10975610 0.39024390 0.10975610 1.0 0.11585366 0.38414634 0.11585366 1.0 0.12195122 0.37804878 0.12195122 1.0 0.12804878 0.37195122 0.12804878 1.0 0.13414634 0.36585366 0.13414634 1.0 0.14024390 0.35975610 0.14024390 1.0 0.14634146 0.35365854 0.14634146 1.0 0.15243902 0.34756098 0.15243902 1.0 0.15853659 0.34146341 0.15853659 1.0 0.16463415 0.33536585 0.16463415 1.0 0.17073171 0.32926829 0.17073171 1.0 0.17682927 0.32317073 0.17682927 1.0 0.18292683 0.31707317 0.18292683 1.0 0.18902439 0.31097561 0.18902439 1.0 0.19512195 0.30487805 0.19512195 1.0 0.20121951 0.29878049 0.20121951 1.0 0.20731707 0.29268293 0.20731707 1.0 0.21341463 0.28658537 0.21341463 1.0 0.21951220 0.28048780 0.21951220 1.0 0.22560976 0.27439024 0.22560976 1.0 0.23170732 0.26829268 0.23170732 1.0 0.23780488 0.26219512 0.23780488 1.0 0.24390244 0.25609756 0.24390244 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.28571429 0.28571429 0.21238734 1.0 0.32142857 0.32142857 0.17477469 1.0 0.35714286 0.35714286 0.13716203 1.0 0.39285714 0.39285714 0.09954938 1.0 0.42857143 0.42857143 0.06193672 1.0 0.46428571 0.46428571 0.02432406 1.0 0.50000000 0.50000000 -0.01328859 1.0 0.50000000 0.50000000 -0.01328859 1.0 0.50000000 0.50000000 -0.02197987 1.0 0.50000000 0.50000000 -0.03067114 1.0 0.50000000 0.50000000 -0.03936242 1.0 0.50000000 0.50000000 -0.04805369 1.0 0.50000000 0.50000000 -0.05674497 1.0 0.50000000 0.50000000 -0.06543624 1.0 0.50000000 0.50000000 -0.07412752 1.0 0.50000000 0.50000000 -0.08281879 1.0 0.50000000 0.50000000 -0.09151007 1.0 0.50000000 0.50000000 -0.10020134 1.0 0.50000000 0.50000000 -0.10889262 1.0 0.50000000 0.50000000 -0.11758389 1.0 0.50000000 0.50000000 -0.12627517 1.0 0.50000000 0.50000000 -0.13496644 1.0 0.50000000 0.50000000 -0.14365772 1.0 0.50000000 0.50000000 -0.15234899 1.0 0.50000000 0.50000000 -0.16104027 1.0 0.50000000 0.50000000 -0.16973154 1.0 0.50000000 0.50000000 -0.17842282 1.0 0.50000000 0.50000000 -0.18711409 1.0 0.50000000 0.50000000 -0.19580537 1.0 0.50000000 0.50000000 -0.20449664 1.0 0.50000000 0.50000000 -0.21318792 1.0 0.50000000 0.50000000 -0.22187920 1.0 0.50000000 0.50000000 -0.23057047 1.0 0.50000000 0.50000000 -0.23926175 1.0 0.50000000 0.50000000 -0.24795302 1.0 0.50000000 0.50000000 -0.25664430 1.0 0.50000000 0.50000000 -0.26533557 1.0 0.50000000 0.50000000 -0.27402685 1.0 0.50000000 0.50000000 -0.28271812 1.0 0.50000000 0.50000000 -0.29140940 1.0 0.50000000 0.50000000 -0.30010067 1.0 0.50000000 0.50000000 -0.30879195 1.0 0.50000000 0.50000000 -0.31748322 1.0 0.50000000 0.50000000 -0.32617450 1.0 0.50000000 0.50000000 -0.33486577 1.0 0.50000000 0.50000000 -0.34355705 1.0 0.50000000 0.50000000 -0.35224832 1.0 0.50000000 0.50000000 -0.36093960 1.0 0.50000000 0.50000000 -0.36963087 1.0 0.50000000 0.50000000 -0.37832215 1.0 0.50000000 0.50000000 -0.38701342 1.0 0.50000000 0.50000000 -0.39570470 1.0 0.50000000 0.50000000 -0.40439597 1.0 0.50000000 0.50000000 -0.41308725 1.0 0.50000000 0.50000000 -0.42177852 1.0 0.50000000 0.50000000 -0.43046980 1.0 0.50000000 0.50000000 -0.43916107 1.0 0.50000000 0.50000000 -0.44785235 1.0 0.50000000 0.50000000 -0.45654362 1.0 0.50000000 0.50000000 -0.46523490 1.0 0.50000000 0.50000000 -0.47392617 1.0 0.50000000 0.50000000 -0.48261745 1.0 0.50000000 0.50000000 -0.49130872 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03571429 0.03571429 0.46428571 1.0 0.07142857 0.07142857 0.42857143 1.0 0.10714286 0.10714286 0.39285714 1.0 0.14285714 0.14285714 0.35714286 1.0 0.17857143 0.17857143 0.32142857 1.0 0.21428571 0.21428571 0.28571429 1.0 0.25000000 0.25000000 0.25000000 1.0