! Pwscf input file created with ciftopw.py ! Compound: CrBiO3 &control calculation = 'bands' prefix = 'CrBiO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3374031616706787 celldm(2) = 1.0000000000000000 celldm(3) = 1.7524573541563124 celldm(4) = 0.2756543664983345 celldm(5) = 0.2756543664983345 celldm(6) = 0.4978256590889542 nat = 20 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 457.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 283 0.00000000 0.00000000 0.00000000 1.0 0.01388889 0.01388889 0.00000000 1.0 0.02777778 0.02777778 0.00000000 1.0 0.04166667 0.04166667 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.06944444 0.06944444 -0.00000000 1.0 0.08333333 0.08333333 0.00000000 1.0 0.09722222 0.09722222 0.00000000 1.0 0.11111111 0.11111111 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.13888889 0.13888889 -0.00000000 1.0 0.15277778 0.15277778 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.18055556 0.18055556 -0.00000000 1.0 0.19444444 0.19444444 0.00000000 1.0 0.20833333 0.20833333 0.00000000 1.0 0.22222222 0.22222222 0.00000000 1.0 0.23611111 0.23611111 -0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.26388889 0.26388889 -0.00000000 1.0 0.27777778 0.27777778 -0.00000000 1.0 0.29166667 0.29166667 0.00000000 1.0 0.30555556 0.30555556 0.00000000 1.0 0.31944444 0.31944444 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.34722222 0.34722222 -0.00000000 1.0 0.36111111 0.36111111 -0.00000000 1.0 0.37500000 0.37500000 -0.00000000 1.0 0.38888889 0.38888889 0.00000000 1.0 0.40277778 0.40277778 -0.00000000 1.0 0.41666667 0.41666667 0.00000000 1.0 0.43055556 0.43055556 -0.00000000 1.0 0.44444444 0.44444444 0.00000000 1.0 0.45833333 0.45833333 -0.00000000 1.0 0.47222222 0.47222222 -0.00000000 1.0 0.48611111 0.48611111 -0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50443856 0.50443856 0.02821789 1.0 0.50887712 0.50887712 0.05643578 1.0 0.51331568 0.51331568 0.08465367 1.0 0.51775423 0.51775423 0.11287156 1.0 0.52219279 0.52219279 0.14108944 1.0 0.52663135 0.52663135 0.16930733 1.0 0.53106991 0.53106991 0.19752522 1.0 0.53106991 0.53106991 0.19752522 1.0 0.52848075 0.52848075 0.22273145 1.0 0.52589159 0.52589159 0.24793769 1.0 0.52330243 0.52330243 0.27314392 1.0 0.52071327 0.52071327 0.29835015 1.0 0.51812411 0.51812411 0.32355638 1.0 0.51553495 0.51553495 0.34876261 1.0 0.51294580 0.51294580 0.37396884 1.0 0.51035664 0.51035664 0.39917507 1.0 0.50776748 0.50776748 0.42438131 1.0 0.50517832 0.50517832 0.44958754 1.0 0.50258916 0.50258916 0.47479377 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50845745 0.49154255 0.50000000 1.0 0.51691491 0.48308509 0.50000000 1.0 0.52537236 0.47462764 0.50000000 1.0 0.53382982 0.46617018 0.50000000 1.0 0.54228727 0.45771273 0.50000000 1.0 0.55074472 0.44925528 0.50000000 1.0 0.55920218 0.44079782 0.50000000 1.0 0.56765963 0.43234037 0.50000000 1.0 0.57611709 0.42388291 0.50000000 1.0 0.58457454 0.41542546 0.50000000 1.0 0.59303199 0.40696801 0.50000000 1.0 0.60148945 0.39851055 0.50000000 1.0 0.60994690 0.39005310 0.50000000 1.0 0.61840436 0.38159564 0.50000000 1.0 0.62686181 0.37313819 0.50000000 1.0 0.63531926 0.36468074 0.50000000 1.0 0.64377672 0.35622328 0.50000000 1.0 0.65223417 0.34776583 0.50000000 1.0 0.66069163 0.33930837 0.50000000 1.0 0.66914908 0.33085092 0.50000000 1.0 0.67760653 0.32239347 0.50000000 1.0 0.68606399 0.31393601 0.50000000 1.0 0.31393601 -0.31393601 0.50000000 1.0 0.30521557 -0.30521557 0.50000000 1.0 0.29649512 -0.29649512 0.50000000 1.0 0.28777468 -0.28777468 0.50000000 1.0 0.27905423 -0.27905423 0.50000000 1.0 0.27033379 -0.27033379 0.50000000 1.0 0.26161334 -0.26161334 0.50000000 1.0 0.25289290 -0.25289290 0.50000000 1.0 0.24417245 -0.24417245 0.50000000 1.0 0.23545201 -0.23545201 0.50000000 1.0 0.22673156 -0.22673156 0.50000000 1.0 0.21801112 -0.21801112 0.50000000 1.0 0.20929067 -0.20929067 0.50000000 1.0 0.20057023 -0.20057023 0.50000000 1.0 0.19184979 -0.19184979 0.50000000 1.0 0.18312934 -0.18312934 0.50000000 1.0 0.17440890 -0.17440890 0.50000000 1.0 0.16568845 -0.16568845 0.50000000 1.0 0.15696801 -0.15696801 0.50000000 1.0 0.14824756 -0.14824756 0.50000000 1.0 0.13952712 -0.13952712 0.50000000 1.0 0.13080667 -0.13080667 0.50000000 1.0 0.12208623 -0.12208623 0.50000000 1.0 0.11336578 -0.11336578 0.50000000 1.0 0.10464534 -0.10464534 0.50000000 1.0 0.09592489 -0.09592489 0.50000000 1.0 0.08720445 -0.08720445 0.50000000 1.0 0.07848400 -0.07848400 0.50000000 1.0 0.06976356 -0.06976356 0.50000000 1.0 0.06104311 -0.06104311 0.50000000 1.0 0.05232267 -0.05232267 0.50000000 1.0 0.04360222 -0.04360222 0.50000000 1.0 0.03488178 -0.03488178 0.50000000 1.0 0.02616133 -0.02616133 0.50000000 1.0 0.01744089 -0.01744089 0.50000000 1.0 0.00872044 -0.00872044 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01465407 0.01465407 0.50945234 1.0 0.02930813 0.02930813 0.51890467 1.0 0.04396220 0.04396220 0.52835701 1.0 0.05861626 0.05861626 0.53780935 1.0 0.07327033 0.07327033 0.54726168 1.0 0.08792439 0.08792439 0.55671402 1.0 0.10257846 0.10257846 0.56616636 1.0 0.11723252 0.11723252 0.57561869 1.0 0.13188659 0.13188659 0.58507103 1.0 0.14654065 0.14654065 0.59452337 1.0 0.16119472 0.16119472 0.60397570 1.0 0.17584878 0.17584878 0.61342804 1.0 0.19050285 0.19050285 0.62288038 1.0 0.20515691 0.20515691 0.63233272 1.0 0.21981098 0.21981098 0.64178505 1.0 0.23446505 0.23446505 0.65123739 1.0 0.24911911 0.24911911 0.66068973 1.0 0.26377318 0.26377318 0.67014206 1.0 0.27842724 0.27842724 0.67959440 1.0 0.29308131 0.29308131 0.68904674 1.0 0.30773537 0.30773537 0.69849907 1.0 0.32238944 0.32238944 0.70795141 1.0 0.33704350 0.33704350 0.71740375 1.0 0.35169757 0.35169757 0.72685608 1.0 0.36635163 0.36635163 0.73630842 1.0 0.38100570 0.38100570 0.74576076 1.0 0.39565976 0.39565976 0.75521309 1.0 0.41031383 0.41031383 0.76466543 1.0 0.42496790 0.42496790 0.77411777 1.0 0.43962196 0.43962196 0.78357010 1.0 0.45427603 0.45427603 0.79302244 1.0 0.46893009 0.46893009 0.80247478 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50870657 0.49129343 0.00000000 1.0 0.51741315 0.48258685 0.00000000 1.0 0.52611972 0.47388028 0.00000000 1.0 0.53482630 0.46517370 0.00000000 1.0 0.54353287 0.45646713 0.00000000 1.0 0.55223945 0.44776055 0.00000000 1.0 0.56094602 0.43905398 0.00000000 1.0 0.56965260 0.43034740 0.00000000 1.0 0.57835917 0.42164083 -0.00000000 1.0 0.58706575 0.41293425 -0.00000000 1.0 0.59577232 0.40422768 -0.00000000 1.0 0.60447889 0.39552111 -0.00000000 1.0 0.61318547 0.38681453 -0.00000000 1.0 0.62189204 0.37810796 -0.00000000 1.0 0.63059862 0.36940138 -0.00000000 1.0 0.63930519 0.36069481 -0.00000000 1.0 0.64801177 0.35198823 -0.00000000 1.0 0.65671834 0.34328166 -0.00000000 1.0 0.34328166 -0.34328166 0.00000000 1.0 0.33469962 -0.33469962 0.00000000 1.0 0.32611757 -0.32611757 0.00000000 1.0 0.31753553 -0.31753553 0.00000000 1.0 0.30895349 -0.30895349 0.00000000 1.0 0.30037145 -0.30037145 0.00000000 1.0 0.29178941 -0.29178941 0.00000000 1.0 0.28320737 -0.28320737 0.00000000 1.0 0.27462533 -0.27462533 0.00000000 1.0 0.26604328 -0.26604328 0.00000000 1.0 0.25746124 -0.25746124 0.00000000 1.0 0.24887920 -0.24887920 0.00000000 1.0 0.24029716 -0.24029716 0.00000000 1.0 0.23171512 -0.23171512 0.00000000 1.0 0.22313308 -0.22313308 0.00000000 1.0 0.21455104 -0.21455104 0.00000000 1.0 0.20596899 -0.20596899 0.00000000 1.0 0.19738695 -0.19738695 0.00000000 1.0 0.18880491 -0.18880491 0.00000000 1.0 0.18022287 -0.18022287 0.00000000 1.0 0.17164083 -0.17164083 0.00000000 1.0 0.16305879 -0.16305879 0.00000000 1.0 0.15447675 -0.15447675 0.00000000 1.0 0.14589470 -0.14589470 0.00000000 1.0 0.13731266 -0.13731266 0.00000000 1.0 0.12873062 -0.12873062 0.00000000 1.0 0.12014858 -0.12014858 0.00000000 1.0 0.11156654 -0.11156654 0.00000000 1.0 0.10298450 -0.10298450 0.00000000 1.0 0.09440246 -0.09440246 0.00000000 1.0 0.08582041 -0.08582041 0.00000000 1.0 0.07723837 -0.07723837 0.00000000 1.0 0.06865633 -0.06865633 0.00000000 1.0 0.06007429 -0.06007429 0.00000000 1.0 0.05149225 -0.05149225 0.00000000 1.0 0.04291021 -0.04291021 0.00000000 1.0 0.03432817 -0.03432817 0.00000000 1.0 0.02574612 -0.02574612 0.00000000 1.0 0.01716408 -0.01716408 0.00000000 1.0 0.00858204 -0.00858204 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.00000000 -0.00000000 1.0 0.02941176 0.00000000 -0.00000000 1.0 0.04411765 0.00000000 -0.00000000 1.0 0.05882353 0.00000000 -0.00000000 1.0 0.07352941 0.00000000 0.00000000 1.0 0.08823529 0.00000000 -0.00000000 1.0 0.10294118 0.00000000 -0.00000000 1.0 0.11764706 0.00000000 -0.00000000 1.0 0.13235294 0.00000000 0.00000000 1.0 0.14705882 0.00000000 0.00000000 1.0 0.16176471 0.00000000 0.00000000 1.0 0.17647059 0.00000000 -0.00000000 1.0 0.19117647 0.00000000 -0.00000000 1.0 0.20588235 0.00000000 -0.00000000 1.0 0.22058824 0.00000000 -0.00000000 1.0 0.23529412 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26470588 0.00000000 0.00000000 1.0 0.27941176 0.00000000 -0.00000000 1.0 0.29411765 0.00000000 0.00000000 1.0 0.30882353 0.00000000 0.00000000 1.0 0.32352941 0.00000000 0.00000000 1.0 0.33823529 0.00000000 -0.00000000 1.0 0.35294118 0.00000000 -0.00000000 1.0 0.36764706 0.00000000 -0.00000000 1.0 0.38235294 0.00000000 -0.00000000 1.0 0.39705882 0.00000000 -0.00000000 1.0 0.41176471 0.00000000 -0.00000000 1.0 0.42647059 0.00000000 -0.00000000 1.0 0.44117647 0.00000000 -0.00000000 1.0 0.45588235 0.00000000 -0.00000000 1.0 0.47058824 0.00000000 -0.00000000 1.0 0.48529412 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48611111 0.00000000 0.48611111 1.0 0.47222222 0.00000000 0.47222222 1.0 0.45833333 0.00000000 0.45833333 1.0 0.44444444 0.00000000 0.44444444 1.0 0.43055556 0.00000000 0.43055556 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40277778 0.00000000 0.40277778 1.0 0.38888889 0.00000000 0.38888889 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36111111 0.00000000 0.36111111 1.0 0.34722222 0.00000000 0.34722222 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31944444 0.00000000 0.31944444 1.0 0.30555556 0.00000000 0.30555556 1.0 0.29166667 0.00000000 0.29166667 1.0 0.27777778 0.00000000 0.27777778 1.0 0.26388889 0.00000000 0.26388889 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23611111 0.00000000 0.23611111 1.0 0.22222222 0.00000000 0.22222222 1.0 0.20833333 0.00000000 0.20833333 1.0 0.19444444 0.00000000 0.19444444 1.0 0.18055556 0.00000000 0.18055556 1.0 0.16666667 -0.00000000 0.16666667 1.0 0.15277778 0.00000000 0.15277778 1.0 0.13888889 0.00000000 0.13888889 1.0 0.12500000 0.00000000 0.12500000 1.0 0.11111111 0.00000000 0.11111111 1.0 0.09722222 0.00000000 0.09722222 1.0 0.08333333 0.00000000 0.08333333 1.0 0.06944444 -0.00000000 0.06944444 1.0 0.05555556 -0.00000000 0.05555556 1.0 0.04166667 0.00000000 0.04166667 1.0 0.02777778 0.00000000 0.02777778 1.0 0.01388889 0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.00000000 1.0