! Pwscf input file created with ciftopw.py ! Compound: SrHBrO &control calculation = 'bands' prefix = 'SrHBrO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1636497986702334 celldm(2) = 1.0000000000000000 celldm(3) = 1.2293591471086152 celldm(4) = 0.2612267912128908 celldm(5) = 0.2612267912128908 celldm(6) = 0.7356479307740922 nat = 8 ntyp = 4 ecutwfc = 50.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 323 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.01666667 -0.00000000 1.0 0.03333333 0.03333333 -0.00000000 1.0 0.05000000 0.05000000 0.00000000 1.0 0.06666667 0.06666667 -0.00000000 1.0 0.08333333 0.08333333 -0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.11666667 0.11666667 0.00000000 1.0 0.13333333 0.13333333 -0.00000000 1.0 0.15000000 0.15000000 -0.00000000 1.0 0.16666667 0.16666667 -0.00000000 1.0 0.18333333 0.18333333 -0.00000000 1.0 0.20000000 0.20000000 0.00000000 1.0 0.21666667 0.21666667 -0.00000000 1.0 0.23333333 0.23333333 0.00000000 1.0 0.25000000 0.25000000 -0.00000000 1.0 0.26666667 0.26666667 -0.00000000 1.0 0.28333333 0.28333333 -0.00000000 1.0 0.30000000 0.30000000 -0.00000000 1.0 0.31666667 0.31666667 -0.00000000 1.0 0.33333333 0.33333333 -0.00000000 1.0 0.35000000 0.35000000 -0.00000000 1.0 0.36666667 0.36666667 -0.00000000 1.0 0.38333333 0.38333333 0.00000000 1.0 0.40000000 0.40000000 0.00000000 1.0 0.41666667 0.41666667 -0.00000000 1.0 0.43333333 0.43333333 -0.00000000 1.0 0.45000000 0.45000000 -0.00000000 1.0 0.46666667 0.46666667 0.00000000 1.0 0.48333333 0.48333333 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50484271 0.50484271 0.02279027 1.0 0.50968542 0.50968542 0.04558054 1.0 0.51452813 0.51452813 0.06837081 1.0 0.51937084 0.51937084 0.09116108 1.0 0.52421355 0.52421355 0.11395135 1.0 0.52905626 0.52905626 0.13674162 1.0 0.53389897 0.53389897 0.15953189 1.0 0.53874168 0.53874168 0.18232216 1.0 0.54358438 0.54358438 0.20511243 1.0 0.54842709 0.54842709 0.22790270 1.0 0.55326980 0.55326980 0.25069297 1.0 0.55811251 0.55811251 0.27348324 1.0 0.56295522 0.56295522 0.29627351 1.0 0.56779793 0.56779793 0.31906378 1.0 0.57264064 0.57264064 0.34185405 1.0 0.57264064 0.57264064 0.34185405 1.0 0.56537658 0.56537658 0.35766865 1.0 0.55811251 0.55811251 0.37348324 1.0 0.55084845 0.55084845 0.38929784 1.0 0.54358438 0.54358438 0.40511243 1.0 0.53632032 0.53632032 0.42092703 1.0 0.52905626 0.52905626 0.43674162 1.0 0.52179219 0.52179219 0.45255622 1.0 0.51452813 0.51452813 0.46837081 1.0 0.50726406 0.50726406 0.48418541 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50665401 0.49334599 0.50000000 1.0 0.51330803 0.48669197 0.50000000 1.0 0.51996204 0.48003796 0.50000000 1.0 0.52661606 0.47338394 0.50000000 1.0 0.53327007 0.46672993 0.50000000 1.0 0.53992408 0.46007592 0.50000000 1.0 0.54657810 0.45342190 0.50000000 1.0 0.55323211 0.44676789 0.50000000 1.0 0.55988612 0.44011388 0.50000000 1.0 0.56654014 0.43345986 0.50000000 1.0 0.57319415 0.42680585 0.50000000 1.0 0.57984817 0.42015183 0.50000000 1.0 0.58650218 0.41349782 0.50000000 1.0 0.59315619 0.40684381 0.50000000 1.0 0.59981021 0.40018979 0.50000000 1.0 0.60646422 0.39353578 0.50000000 1.0 0.61311823 0.38688177 0.50000000 1.0 0.61977225 0.38022775 0.50000000 1.0 0.62642626 0.37357374 0.50000000 1.0 0.63308028 0.36691972 0.50000000 1.0 0.63973429 0.36026571 0.50000000 1.0 0.64638830 0.35361170 0.50000000 1.0 0.65304232 0.34695768 0.50000000 1.0 0.65969633 0.34030367 0.50000000 1.0 0.66635035 0.33364965 0.50000000 1.0 0.67300436 0.32699564 0.50000000 1.0 0.67965837 0.32034163 0.50000000 1.0 0.68631239 0.31368761 0.50000000 1.0 0.69296640 0.30703360 0.50000000 1.0 0.69962041 0.30037959 0.50000000 1.0 0.70627443 0.29372557 0.50000000 1.0 0.71292844 0.28707156 0.50000000 1.0 0.71958246 0.28041754 0.50000000 1.0 0.72623647 0.27376353 0.50000000 1.0 0.27376353 -0.27376353 0.50000000 1.0 0.26708637 -0.26708637 0.50000000 1.0 0.26040921 -0.26040921 0.50000000 1.0 0.25373205 -0.25373205 0.50000000 1.0 0.24705489 -0.24705489 0.50000000 1.0 0.24037773 -0.24037773 0.50000000 1.0 0.23370058 -0.23370058 0.50000000 1.0 0.22702342 -0.22702342 0.50000000 1.0 0.22034626 -0.22034626 0.50000000 1.0 0.21366910 -0.21366910 0.50000000 1.0 0.20699194 -0.20699194 0.50000000 1.0 0.20031478 -0.20031478 0.50000000 1.0 0.19363762 -0.19363762 0.50000000 1.0 0.18696046 -0.18696046 0.50000000 1.0 0.18028330 -0.18028330 0.50000000 1.0 0.17360614 -0.17360614 0.50000000 1.0 0.16692898 -0.16692898 0.50000000 1.0 0.16025182 -0.16025182 0.50000000 1.0 0.15357466 -0.15357466 0.50000000 1.0 0.14689750 -0.14689750 0.50000000 1.0 0.14022035 -0.14022035 0.50000000 1.0 0.13354319 -0.13354319 0.50000000 1.0 0.12686603 -0.12686603 0.50000000 1.0 0.12018887 -0.12018887 0.50000000 1.0 0.11351171 -0.11351171 0.50000000 1.0 0.10683455 -0.10683455 0.50000000 1.0 0.10015739 -0.10015739 0.50000000 1.0 0.09348023 -0.09348023 0.50000000 1.0 0.08680307 -0.08680307 0.50000000 1.0 0.08012591 -0.08012591 0.50000000 1.0 0.07344875 -0.07344875 0.50000000 1.0 0.06677159 -0.06677159 0.50000000 1.0 0.06009443 -0.06009443 0.50000000 1.0 0.05341727 -0.05341727 0.50000000 1.0 0.04674012 -0.04674012 0.50000000 1.0 0.04006296 -0.04006296 0.50000000 1.0 0.03338580 -0.03338580 0.50000000 1.0 0.02670864 -0.02670864 0.50000000 1.0 0.02003148 -0.02003148 0.50000000 1.0 0.01335432 -0.01335432 0.50000000 1.0 0.00667716 -0.00667716 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01709437 0.01709437 0.50632584 1.0 0.03418875 0.03418875 0.51265168 1.0 0.05128312 0.05128312 0.51897751 1.0 0.06837750 0.06837750 0.52530335 1.0 0.08547187 0.08547187 0.53162919 1.0 0.10256625 0.10256625 0.53795503 1.0 0.11966062 0.11966062 0.54428087 1.0 0.13675499 0.13675499 0.55060670 1.0 0.15384937 0.15384937 0.55693254 1.0 0.17094374 0.17094374 0.56325838 1.0 0.18803812 0.18803812 0.56958422 1.0 0.20513249 0.20513249 0.57591006 1.0 0.22222687 0.22222687 0.58223589 1.0 0.23932124 0.23932124 0.58856173 1.0 0.25641562 0.25641562 0.59488757 1.0 0.27350999 0.27350999 0.60121341 1.0 0.29060436 0.29060436 0.60753925 1.0 0.30769874 0.30769874 0.61386508 1.0 0.32479311 0.32479311 0.62019092 1.0 0.34188749 0.34188749 0.62651676 1.0 0.35898186 0.35898186 0.63284260 1.0 0.37607624 0.37607624 0.63916844 1.0 0.39317061 0.39317061 0.64549427 1.0 0.41026498 0.41026498 0.65182011 1.0 0.42735936 0.42735936 0.65814595 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50673140 0.49326860 -0.00000000 1.0 0.51346281 0.48653719 -0.00000000 1.0 0.52019421 0.47980579 -0.00000000 1.0 0.52692562 0.47307438 -0.00000000 1.0 0.53365702 0.46634298 -0.00000000 1.0 0.54038842 0.45961158 -0.00000000 1.0 0.54711983 0.45288017 -0.00000000 1.0 0.55385123 0.44614877 -0.00000000 1.0 0.56058264 0.43941736 -0.00000000 1.0 0.56731404 0.43268596 -0.00000000 1.0 0.57404544 0.42595456 -0.00000000 1.0 0.58077685 0.41922315 -0.00000000 1.0 0.58750825 0.41249175 -0.00000000 1.0 0.59423966 0.40576034 -0.00000000 1.0 0.60097106 0.39902894 -0.00000000 1.0 0.60770247 0.39229753 -0.00000000 1.0 0.61443387 0.38556613 -0.00000000 1.0 0.62116527 0.37883473 -0.00000000 1.0 0.62789668 0.37210332 -0.00000000 1.0 0.63462808 0.36537192 -0.00000000 1.0 0.64135949 0.35864051 -0.00000000 1.0 0.64809089 0.35190911 -0.00000000 1.0 0.65482229 0.34517771 -0.00000000 1.0 0.66155370 0.33844630 -0.00000000 1.0 0.66828510 0.33171490 -0.00000000 1.0 0.67501651 0.32498349 -0.00000000 1.0 0.68174791 0.31825209 -0.00000000 1.0 0.68847931 0.31152069 -0.00000000 1.0 0.69521072 0.30478928 -0.00000000 1.0 0.70194212 0.29805788 -0.00000000 1.0 0.70867353 0.29132647 -0.00000000 1.0 0.29132647 -0.29132647 0.00000000 1.0 0.28455144 -0.28455144 0.00000000 1.0 0.27777640 -0.27777640 0.00000000 1.0 0.27100137 -0.27100137 0.00000000 1.0 0.26422634 -0.26422634 0.00000000 1.0 0.25745130 -0.25745130 0.00000000 1.0 0.25067627 -0.25067627 0.00000000 1.0 0.24390123 -0.24390123 0.00000000 1.0 0.23712620 -0.23712620 0.00000000 1.0 0.23035116 -0.23035116 0.00000000 1.0 0.22357613 -0.22357613 0.00000000 1.0 0.21680110 -0.21680110 0.00000000 1.0 0.21002606 -0.21002606 0.00000000 1.0 0.20325103 -0.20325103 0.00000000 1.0 0.19647599 -0.19647599 0.00000000 1.0 0.18970096 -0.18970096 0.00000000 1.0 0.18292593 -0.18292593 0.00000000 1.0 0.17615089 -0.17615089 0.00000000 1.0 0.16937586 -0.16937586 0.00000000 1.0 0.16260082 -0.16260082 0.00000000 1.0 0.15582579 -0.15582579 0.00000000 1.0 0.14905075 -0.14905075 0.00000000 1.0 0.14227572 -0.14227572 0.00000000 1.0 0.13550069 -0.13550069 0.00000000 1.0 0.12872565 -0.12872565 0.00000000 1.0 0.12195062 -0.12195062 0.00000000 1.0 0.11517558 -0.11517558 0.00000000 1.0 0.10840055 -0.10840055 0.00000000 1.0 0.10162551 -0.10162551 0.00000000 1.0 0.09485048 -0.09485048 0.00000000 1.0 0.08807545 -0.08807545 0.00000000 1.0 0.08130041 -0.08130041 0.00000000 1.0 0.07452538 -0.07452538 0.00000000 1.0 0.06775034 -0.06775034 0.00000000 1.0 0.06097531 -0.06097531 0.00000000 1.0 0.05420027 -0.05420027 0.00000000 1.0 0.04742524 -0.04742524 0.00000000 1.0 0.04065021 -0.04065021 0.00000000 1.0 0.03387517 -0.03387517 0.00000000 1.0 0.02710014 -0.02710014 0.00000000 1.0 0.02032510 -0.02032510 0.00000000 1.0 0.01355007 -0.01355007 0.00000000 1.0 0.00677503 -0.00677503 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 0.48863636 0.00000000 0.48863636 1.0 0.47727273 0.00000000 0.47727273 1.0 0.46590909 0.00000000 0.46590909 1.0 0.45454545 0.00000000 0.45454545 1.0 0.44318182 0.00000000 0.44318182 1.0 0.43181818 0.00000000 0.43181818 1.0 0.42045455 0.00000000 0.42045455 1.0 0.40909091 0.00000000 0.40909091 1.0 0.39772727 -0.00000000 0.39772727 1.0 0.38636364 0.00000000 0.38636364 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36363636 0.00000000 0.36363636 1.0 0.35227273 -0.00000000 0.35227273 1.0 0.34090909 0.00000000 0.34090909 1.0 0.32954545 0.00000000 0.32954545 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30681818 0.00000000 0.30681818 1.0 0.29545455 0.00000000 0.29545455 1.0 0.28409091 0.00000000 0.28409091 1.0 0.27272727 0.00000000 0.27272727 1.0 0.26136364 0.00000000 0.26136364 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23863636 0.00000000 0.23863636 1.0 0.22727273 0.00000000 0.22727273 1.0 0.21590909 0.00000000 0.21590909 1.0 0.20454545 0.00000000 0.20454545 1.0 0.19318182 0.00000000 0.19318182 1.0 0.18181818 0.00000000 0.18181818 1.0 0.17045455 0.00000000 0.17045455 1.0 0.15909091 -0.00000000 0.15909091 1.0 0.14772727 0.00000000 0.14772727 1.0 0.13636364 -0.00000000 0.13636364 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.11363636 0.00000000 0.11363636 1.0 0.10227273 -0.00000000 0.10227273 1.0 0.09090909 0.00000000 0.09090909 1.0 0.07954545 0.00000000 0.07954545 1.0 0.06818182 0.00000000 0.06818182 1.0 0.05681818 -0.00000000 0.05681818 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.03409091 0.00000000 0.03409091 1.0 0.02272727 -0.00000000 0.02272727 1.0 0.01136364 0.00000000 0.01136364 1.0 0.00000000 0.00000000 0.00000000 1.0