! Pwscf input file created with ciftopw.py ! Compound: OsO4 &control calculation = 'bands' prefix = 'OsO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8352416201845312 celldm(2) = 1.0000000000000000 celldm(3) = 1.6585372649687831 celldm(4) = 0.4034453847053866 celldm(5) = 0.4034453847053866 celldm(6) = 0.6237182820486178 nat = 10 ntyp = 2 ecutwfc = 55.00000000 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 Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 323 0.00000000 0.00000000 0.00000000 1.0 0.01315789 0.01315789 0.00000000 1.0 0.02631579 0.02631579 0.00000000 1.0 0.03947368 0.03947368 0.00000000 1.0 0.05263158 0.05263158 0.00000000 1.0 0.06578947 0.06578947 0.00000000 1.0 0.07894737 0.07894737 0.00000000 1.0 0.09210526 0.09210526 0.00000000 1.0 0.10526316 0.10526316 0.00000000 1.0 0.11842105 0.11842105 0.00000000 1.0 0.13157895 0.13157895 0.00000000 1.0 0.14473684 0.14473684 0.00000000 1.0 0.15789474 0.15789474 0.00000000 1.0 0.17105263 0.17105263 -0.00000000 1.0 0.18421053 0.18421053 0.00000000 1.0 0.19736842 0.19736842 0.00000000 1.0 0.21052632 0.21052632 0.00000000 1.0 0.22368421 0.22368421 0.00000000 1.0 0.23684211 0.23684211 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26315789 0.26315789 0.00000000 1.0 0.27631579 0.27631579 0.00000000 1.0 0.28947368 0.28947368 0.00000000 1.0 0.30263158 0.30263158 0.00000000 1.0 0.31578947 0.31578947 0.00000000 1.0 0.32894737 0.32894737 0.00000000 1.0 0.34210526 0.34210526 -0.00000000 1.0 0.35526316 0.35526316 0.00000000 1.0 0.36842105 0.36842105 0.00000000 1.0 0.38157895 0.38157895 0.00000000 1.0 0.39473684 0.39473684 0.00000000 1.0 0.40789474 0.40789474 0.00000000 1.0 0.42105263 0.42105263 0.00000000 1.0 0.43421053 0.43421053 0.00000000 1.0 0.44736842 0.44736842 0.00000000 1.0 0.46052632 0.46052632 0.00000000 1.0 0.47368421 0.47368421 0.00000000 1.0 0.48684211 0.48684211 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50534896 0.50534896 0.02198920 1.0 0.51069791 0.51069791 0.04397841 1.0 0.51604687 0.51604687 0.06596761 1.0 0.52139582 0.52139582 0.08795682 1.0 0.52674478 0.52674478 0.10994602 1.0 0.52674478 0.52674478 0.10994602 1.0 0.52517156 0.52517156 0.13289037 1.0 0.52359834 0.52359834 0.15583472 1.0 0.52202511 0.52202511 0.17877908 1.0 0.52045189 0.52045189 0.20172343 1.0 0.51887867 0.51887867 0.22466778 1.0 0.51730545 0.51730545 0.24761213 1.0 0.51573222 0.51573222 0.27055648 1.0 0.51415900 0.51415900 0.29350083 1.0 0.51258578 0.51258578 0.31644519 1.0 0.51101256 0.51101256 0.33938954 1.0 0.50943933 0.50943933 0.36233389 1.0 0.50786611 0.50786611 0.38527824 1.0 0.50629289 0.50629289 0.40822259 1.0 0.50471967 0.50471967 0.43116694 1.0 0.50314644 0.50314644 0.45411130 1.0 0.50157322 0.50157322 0.47705565 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50709302 0.49290698 0.50000000 1.0 0.51418605 0.48581395 0.50000000 1.0 0.52127907 0.47872093 0.50000000 1.0 0.52837209 0.47162791 0.50000000 1.0 0.53546511 0.46453489 0.50000000 1.0 0.54255814 0.45744186 0.50000000 1.0 0.54965116 0.45034884 0.50000000 1.0 0.55674418 0.44325582 0.50000000 1.0 0.56383720 0.43616280 0.50000000 1.0 0.57093023 0.42906977 0.50000000 1.0 0.57802325 0.42197675 0.50000000 1.0 0.58511627 0.41488373 0.50000000 1.0 0.59220930 0.40779070 0.50000000 1.0 0.59930232 0.40069768 0.50000000 1.0 0.60639534 0.39360466 0.50000000 1.0 0.61348836 0.38651164 0.50000000 1.0 0.62058139 0.37941861 0.50000000 1.0 0.62767441 0.37232559 0.50000000 1.0 0.63476743 0.36523257 0.50000000 1.0 0.64186046 0.35813954 0.50000000 1.0 0.64895348 0.35104652 0.50000000 1.0 0.65604650 0.34395350 0.50000000 1.0 0.66313952 0.33686048 0.50000000 1.0 0.67023255 0.32976745 0.50000000 1.0 0.67732557 0.32267443 0.50000000 1.0 0.68441859 0.31558141 0.50000000 1.0 0.69151161 0.30848839 0.50000000 1.0 0.69860464 0.30139536 0.50000000 1.0 0.70569766 0.29430234 0.50000000 1.0 0.71279068 0.28720932 0.50000000 1.0 0.28720932 -0.28720932 0.50000000 1.0 0.28002908 -0.28002908 0.50000000 1.0 0.27284885 -0.27284885 0.50000000 1.0 0.26566862 -0.26566862 0.50000000 1.0 0.25848839 -0.25848839 0.50000000 1.0 0.25130815 -0.25130815 0.50000000 1.0 0.24412792 -0.24412792 0.50000000 1.0 0.23694769 -0.23694769 0.50000000 1.0 0.22976745 -0.22976745 0.50000000 1.0 0.22258722 -0.22258722 0.50000000 1.0 0.21540699 -0.21540699 0.50000000 1.0 0.20822675 -0.20822675 0.50000000 1.0 0.20104652 -0.20104652 0.50000000 1.0 0.19386629 -0.19386629 0.50000000 1.0 0.18668606 -0.18668606 0.50000000 1.0 0.17950582 -0.17950582 0.50000000 1.0 0.17232559 -0.17232559 0.50000000 1.0 0.16514536 -0.16514536 0.50000000 1.0 0.15796512 -0.15796512 0.50000000 1.0 0.15078489 -0.15078489 0.50000000 1.0 0.14360466 -0.14360466 0.50000000 1.0 0.13642443 -0.13642443 0.50000000 1.0 0.12924419 -0.12924419 0.50000000 1.0 0.12206396 -0.12206396 0.50000000 1.0 0.11488373 -0.11488373 0.50000000 1.0 0.10770349 -0.10770349 0.50000000 1.0 0.10052326 -0.10052326 0.50000000 1.0 0.09334303 -0.09334303 0.50000000 1.0 0.08616280 -0.08616280 0.50000000 1.0 0.07898256 -0.07898256 0.50000000 1.0 0.07180233 -0.07180233 0.50000000 1.0 0.06462210 -0.06462210 0.50000000 1.0 0.05744186 -0.05744186 0.50000000 1.0 0.05026163 -0.05026163 0.50000000 1.0 0.04308140 -0.04308140 0.50000000 1.0 0.03590116 -0.03590116 0.50000000 1.0 0.02872093 -0.02872093 0.50000000 1.0 0.02154070 -0.02154070 0.50000000 1.0 0.01436047 -0.01436047 0.50000000 1.0 0.00718023 -0.00718023 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01478923 0.01478923 0.51218919 1.0 0.02957845 0.02957845 0.52437837 1.0 0.04436768 0.04436768 0.53656756 1.0 0.05915690 0.05915690 0.54875675 1.0 0.07394613 0.07394613 0.56094593 1.0 0.08873535 0.08873535 0.57313512 1.0 0.10352458 0.10352458 0.58532431 1.0 0.11831380 0.11831380 0.59751349 1.0 0.13310303 0.13310303 0.60970268 1.0 0.14789226 0.14789226 0.62189187 1.0 0.16268148 0.16268148 0.63408106 1.0 0.17747071 0.17747071 0.64627024 1.0 0.19225993 0.19225993 0.65845943 1.0 0.20704916 0.20704916 0.67064862 1.0 0.22183838 0.22183838 0.68283780 1.0 0.23662761 0.23662761 0.69502699 1.0 0.25141684 0.25141684 0.70721618 1.0 0.26620606 0.26620606 0.71940536 1.0 0.28099529 0.28099529 0.73159455 1.0 0.29578451 0.29578451 0.74378374 1.0 0.31057374 0.31057374 0.75597292 1.0 0.32536296 0.32536296 0.76816211 1.0 0.34015219 0.34015219 0.78035130 1.0 0.35494141 0.35494141 0.79254048 1.0 0.36973064 0.36973064 0.80472967 1.0 0.38451987 0.38451987 0.81691886 1.0 0.39930909 0.39930909 0.82910805 1.0 0.41409832 0.41409832 0.84129723 1.0 0.42888754 0.42888754 0.85348642 1.0 0.44367677 0.44367677 0.86567561 1.0 0.45846599 0.45846599 0.87786479 1.0 0.47325522 0.47325522 0.89005398 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50710147 0.49289853 0.00000000 1.0 0.51420294 0.48579706 0.00000000 1.0 0.52130441 0.47869559 0.00000000 1.0 0.52840589 0.47159411 0.00000000 1.0 0.53550736 0.46449264 0.00000000 1.0 0.54260883 0.45739117 0.00000000 1.0 0.54971030 0.45028970 0.00000000 1.0 0.55681177 0.44318823 0.00000000 1.0 0.56391324 0.43608676 0.00000000 1.0 0.57101472 0.42898528 0.00000000 1.0 0.57811619 0.42188381 0.00000000 1.0 0.58521766 0.41478234 0.00000000 1.0 0.59231913 0.40768087 0.00000000 1.0 0.59942060 0.40057940 0.00000000 1.0 0.60652207 0.39347793 0.00000000 1.0 0.61362355 0.38637645 0.00000000 1.0 0.62072502 0.37927498 0.00000000 1.0 0.62782649 0.37217351 0.00000000 1.0 0.63492796 0.36507204 0.00000000 1.0 0.64202943 0.35797057 0.00000000 1.0 0.64913090 0.35086910 0.00000000 1.0 0.65623238 0.34376762 0.00000000 1.0 0.66333385 0.33666615 0.00000000 1.0 0.67043532 0.32956468 0.00000000 1.0 0.67753679 0.32246321 0.00000000 1.0 0.32246321 -0.32246321 0.00000000 1.0 0.31529736 -0.31529736 0.00000000 1.0 0.30813151 -0.30813151 0.00000000 1.0 0.30096566 -0.30096566 0.00000000 1.0 0.29379981 -0.29379981 0.00000000 1.0 0.28663396 -0.28663396 0.00000000 1.0 0.27946812 -0.27946812 0.00000000 1.0 0.27230227 -0.27230227 0.00000000 1.0 0.26513642 -0.26513642 0.00000000 1.0 0.25797057 -0.25797057 0.00000000 1.0 0.25080472 -0.25080472 0.00000000 1.0 0.24363887 -0.24363887 0.00000000 1.0 0.23647302 -0.23647302 0.00000000 1.0 0.22930717 -0.22930717 0.00000000 1.0 0.22214132 -0.22214132 0.00000000 1.0 0.21497547 -0.21497547 0.00000000 1.0 0.20780962 -0.20780962 0.00000000 1.0 0.20064378 -0.20064378 0.00000000 1.0 0.19347793 -0.19347793 0.00000000 1.0 0.18631208 -0.18631208 0.00000000 1.0 0.17914623 -0.17914623 0.00000000 1.0 0.17198038 -0.17198038 0.00000000 1.0 0.16481453 -0.16481453 0.00000000 1.0 0.15764868 -0.15764868 0.00000000 1.0 0.15048283 -0.15048283 0.00000000 1.0 0.14331698 -0.14331698 0.00000000 1.0 0.13615113 -0.13615113 0.00000000 1.0 0.12898528 -0.12898528 0.00000000 1.0 0.12181943 -0.12181943 0.00000000 1.0 0.11465359 -0.11465359 0.00000000 1.0 0.10748774 -0.10748774 0.00000000 1.0 0.10032189 -0.10032189 0.00000000 1.0 0.09315604 -0.09315604 0.00000000 1.0 0.08599019 -0.08599019 0.00000000 1.0 0.07882434 -0.07882434 0.00000000 1.0 0.07165849 -0.07165849 0.00000000 1.0 0.06449264 -0.06449264 0.00000000 1.0 0.05732679 -0.05732679 0.00000000 1.0 0.05016094 -0.05016094 0.00000000 1.0 0.04299509 -0.04299509 0.00000000 1.0 0.03582925 -0.03582925 0.00000000 1.0 0.02866340 -0.02866340 0.00000000 1.0 0.02149755 -0.02149755 0.00000000 1.0 0.01433170 -0.01433170 0.00000000 1.0 0.00716585 -0.00716585 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.03750000 -0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07500000 -0.00000000 0.00000000 1.0 0.08750000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11250000 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13750000 0.00000000 0.00000000 1.0 0.15000000 -0.00000000 0.00000000 1.0 0.16250000 0.00000000 0.00000000 1.0 0.17500000 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21250000 0.00000000 0.00000000 1.0 0.22500000 0.00000000 0.00000000 1.0 0.23750000 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26250000 0.00000000 0.00000000 1.0 0.27500000 0.00000000 0.00000000 1.0 0.28750000 0.00000000 0.00000000 1.0 0.30000000 -0.00000000 0.00000000 1.0 0.31250000 -0.00000000 0.00000000 1.0 0.32500000 0.00000000 0.00000000 1.0 0.33750000 0.00000000 0.00000000 1.0 0.35000000 0.00000000 0.00000000 1.0 0.36250000 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.38750000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41250000 -0.00000000 0.00000000 1.0 0.42500000 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.46250000 0.00000000 -0.00000000 1.0 0.47500000 0.00000000 0.00000000 1.0 0.48750000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48780488 -0.00000000 0.48780488 1.0 0.47560976 0.00000000 0.47560976 1.0 0.46341463 0.00000000 0.46341463 1.0 0.45121951 0.00000000 0.45121951 1.0 0.43902439 0.00000000 0.43902439 1.0 0.42682927 -0.00000000 0.42682927 1.0 0.41463415 0.00000000 0.41463415 1.0 0.40243902 -0.00000000 0.40243902 1.0 0.39024390 -0.00000000 0.39024390 1.0 0.37804878 -0.00000000 0.37804878 1.0 0.36585366 -0.00000000 0.36585366 1.0 0.35365854 0.00000000 0.35365854 1.0 0.34146341 -0.00000000 0.34146341 1.0 0.32926829 -0.00000000 0.32926829 1.0 0.31707317 0.00000000 0.31707317 1.0 0.30487805 0.00000000 0.30487805 1.0 0.29268293 0.00000000 0.29268293 1.0 0.28048780 0.00000000 0.28048780 1.0 0.26829268 0.00000000 0.26829268 1.0 0.25609756 0.00000000 0.25609756 1.0 0.24390244 -0.00000000 0.24390244 1.0 0.23170732 0.00000000 0.23170732 1.0 0.21951220 -0.00000000 0.21951220 1.0 0.20731707 0.00000000 0.20731707 1.0 0.19512195 -0.00000000 0.19512195 1.0 0.18292683 -0.00000000 0.18292683 1.0 0.17073171 -0.00000000 0.17073171 1.0 0.15853659 0.00000000 0.15853659 1.0 0.14634146 -0.00000000 0.14634146 1.0 0.13414634 0.00000000 0.13414634 1.0 0.12195122 0.00000000 0.12195122 1.0 0.10975610 0.00000000 0.10975610 1.0 0.09756098 0.00000000 0.09756098 1.0 0.08536585 -0.00000000 0.08536585 1.0 0.07317073 -0.00000000 0.07317073 1.0 0.06097561 -0.00000000 0.06097561 1.0 0.04878049 -0.00000000 0.04878049 1.0 0.03658537 0.00000000 0.03658537 1.0 0.02439024 -0.00000000 0.02439024 1.0 0.01219512 -0.00000000 0.01219512 1.0 0.00000000 0.00000000 0.00000000 1.0