! Pwscf input file created with ciftopw.py ! Compound: SrBiBrO2 &control calculation = 'bands' prefix = 'SrBiBrO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2865200024933046 celldm(2) = 1.0000000000000002 celldm(3) = 0.8030238867582947 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6635384424531755 nat = 10 ntyp = 4 ecutwfc = 50.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-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 312 0.00000000 0.00000000 0.00000000 1.0 0.00910800 0.00910800 0.00000000 1.0 0.01821601 0.01821601 0.00000000 1.0 0.02732401 0.02732401 0.00000000 1.0 0.03643202 0.03643202 0.00000000 1.0 0.04554002 0.04554002 0.00000000 1.0 0.05464803 0.05464803 0.00000000 1.0 0.06375603 0.06375603 0.00000000 1.0 0.07286403 0.07286403 0.00000000 1.0 0.08197204 0.08197204 0.00000000 1.0 0.09108004 0.09108004 0.00000000 1.0 0.10018805 0.10018805 0.00000000 1.0 0.10929605 0.10929605 0.00000000 1.0 0.11840405 0.11840405 0.00000000 1.0 0.12751206 0.12751206 0.00000000 1.0 0.13662006 0.13662006 0.00000000 1.0 0.14572807 0.14572807 0.00000000 1.0 0.15483607 0.15483607 0.00000000 1.0 0.16394408 0.16394408 0.00000000 1.0 0.17305208 0.17305208 0.00000000 1.0 0.18216008 0.18216008 0.00000000 1.0 0.19126809 0.19126809 0.00000000 1.0 0.20037609 0.20037609 0.00000000 1.0 0.20948410 0.20948410 0.00000000 1.0 0.21859210 0.21859210 0.00000000 1.0 0.22770011 0.22770011 0.00000000 1.0 0.23680811 0.23680811 0.00000000 1.0 0.24591611 0.24591611 0.00000000 1.0 0.25502412 0.25502412 0.00000000 1.0 0.26413212 0.26413212 0.00000000 1.0 0.27324013 0.27324013 0.00000000 1.0 0.28234813 0.28234813 0.00000000 1.0 0.29145613 0.29145613 0.00000000 1.0 0.30056414 0.30056414 0.00000000 1.0 0.30056414 0.30056414 0.00000000 1.0 0.27909527 0.31480956 0.00000000 1.0 0.25762641 0.32905498 0.00000000 1.0 0.23615754 0.34330040 0.00000000 1.0 0.21468867 0.35754581 0.00000000 1.0 0.19321980 0.37179123 0.00000000 1.0 0.17175094 0.38603665 0.00000000 1.0 0.15028207 0.40028207 0.00000000 1.0 0.12881320 0.41452749 0.00000000 1.0 0.10734434 0.42877291 0.00000000 1.0 0.08587547 0.44301833 0.00000000 1.0 0.06440660 0.45726374 0.00000000 1.0 0.04293773 0.47150916 0.00000000 1.0 0.02146887 0.48575458 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01785714 1.0 -0.00000000 0.50000000 0.03571429 1.0 -0.00000000 0.50000000 0.05357143 1.0 -0.00000000 0.50000000 0.07142857 1.0 -0.00000000 0.50000000 0.08928571 1.0 -0.00000000 0.50000000 0.10714286 1.0 -0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.14285714 1.0 -0.00000000 0.50000000 0.16071429 1.0 -0.00000000 0.50000000 0.17857143 1.0 -0.00000000 0.50000000 0.19642857 1.0 -0.00000000 0.50000000 0.21428571 1.0 -0.00000000 0.50000000 0.23214286 1.0 -0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26785714 1.0 0.00000000 0.50000000 0.28571429 1.0 0.00000000 0.50000000 0.30357143 1.0 0.00000000 0.50000000 0.32142857 1.0 0.00000000 0.50000000 0.33928571 1.0 0.00000000 0.50000000 0.35714286 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.39285714 1.0 0.00000000 0.50000000 0.41071429 1.0 0.00000000 0.50000000 0.42857143 1.0 0.00000000 0.50000000 0.44642857 1.0 0.00000000 0.50000000 0.46428571 1.0 0.00000000 0.50000000 0.48214286 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02146887 0.48575458 0.50000000 1.0 0.04293773 0.47150916 0.50000000 1.0 0.06440660 0.45726374 0.50000000 1.0 0.08587547 0.44301833 0.50000000 1.0 0.10734434 0.42877291 0.50000000 1.0 0.12881320 0.41452749 0.50000000 1.0 0.15028207 0.40028207 0.50000000 1.0 0.17175094 0.38603665 0.50000000 1.0 0.19321980 0.37179123 0.50000000 1.0 0.21468867 0.35754581 0.50000000 1.0 0.23615754 0.34330040 0.50000000 1.0 0.25762641 0.32905498 0.50000000 1.0 0.27909527 0.31480956 0.50000000 1.0 0.30056414 0.30056414 0.50000000 1.0 0.30056414 0.30056414 0.50000000 1.0 0.29145613 0.29145613 0.50000000 1.0 0.28234813 0.28234813 0.50000000 1.0 0.27324013 0.27324013 0.50000000 1.0 0.26413212 0.26413212 0.50000000 1.0 0.25502412 0.25502412 0.50000000 1.0 0.24591611 0.24591611 0.50000000 1.0 0.23680811 0.23680811 0.50000000 1.0 0.22770011 0.22770011 0.50000000 1.0 0.21859210 0.21859210 0.50000000 1.0 0.20948410 0.20948410 0.50000000 1.0 0.20037609 0.20037609 0.50000000 1.0 0.19126809 0.19126809 0.50000000 1.0 0.18216008 0.18216008 0.50000000 1.0 0.17305208 0.17305208 0.50000000 1.0 0.16394408 0.16394408 0.50000000 1.0 0.15483607 0.15483607 0.50000000 1.0 0.14572807 0.14572807 0.50000000 1.0 0.13662006 0.13662006 0.50000000 1.0 0.12751206 0.12751206 0.50000000 1.0 0.11840405 0.11840405 0.50000000 1.0 0.10929605 0.10929605 0.50000000 1.0 0.10018805 0.10018805 0.50000000 1.0 0.09108004 0.09108004 0.50000000 1.0 0.08197204 0.08197204 0.50000000 1.0 0.07286403 0.07286403 0.50000000 1.0 0.06375603 0.06375603 0.50000000 1.0 0.05464803 0.05464803 0.50000000 1.0 0.04554002 0.04554002 0.50000000 1.0 0.03643202 0.03643202 0.50000000 1.0 0.02732401 0.02732401 0.50000000 1.0 0.01821601 0.01821601 0.50000000 1.0 0.00910800 0.00910800 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48214286 1.0 0.00000000 -0.00000000 0.46428571 1.0 0.00000000 -0.00000000 0.44642857 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.41071429 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.35714286 1.0 -0.00000000 0.00000000 0.33928571 1.0 -0.00000000 0.00000000 0.32142857 1.0 -0.00000000 0.00000000 0.30357143 1.0 -0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.26785714 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.23214286 1.0 -0.00000000 0.00000000 0.21428571 1.0 0.00000000 -0.00000000 0.19642857 1.0 0.00000000 0.00000000 0.17857143 1.0 0.00000000 -0.00000000 0.16071429 1.0 -0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 -0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.08928571 1.0 -0.00000000 -0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.05357143 1.0 -0.00000000 0.00000000 0.03571429 1.0 0.00000000 -0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02000000 0.02000000 0.00000000 1.0 -0.04000000 0.04000000 0.00000000 1.0 -0.06000000 0.06000000 0.00000000 1.0 -0.08000000 0.08000000 0.00000000 1.0 -0.10000000 0.10000000 0.00000000 1.0 -0.12000000 0.12000000 0.00000000 1.0 -0.14000000 0.14000000 0.00000000 1.0 -0.16000000 0.16000000 0.00000000 1.0 -0.18000000 0.18000000 0.00000000 1.0 -0.20000000 0.20000000 0.00000000 1.0 -0.22000000 0.22000000 0.00000000 1.0 -0.24000000 0.24000000 0.00000000 1.0 -0.26000000 0.26000000 0.00000000 1.0 -0.28000000 0.28000000 0.00000000 1.0 -0.30000000 0.30000000 0.00000000 1.0 -0.32000000 0.32000000 0.00000000 1.0 -0.34000000 0.34000000 0.00000000 1.0 -0.36000000 0.36000000 0.00000000 1.0 -0.38000000 0.38000000 0.00000000 1.0 -0.40000000 0.40000000 0.00000000 1.0 -0.42000000 0.42000000 0.00000000 1.0 -0.44000000 0.44000000 0.00000000 1.0 -0.46000000 0.46000000 0.00000000 1.0 -0.48000000 0.48000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49093473 0.50906527 0.00000000 1.0 -0.48186947 0.51813053 0.00000000 1.0 -0.47280420 0.52719580 0.00000000 1.0 -0.46373893 0.53626107 0.00000000 1.0 -0.45467367 0.54532633 0.00000000 1.0 -0.44560840 0.55439160 0.00000000 1.0 -0.43654314 0.56345686 0.00000000 1.0 -0.42747787 0.57252213 0.00000000 1.0 -0.41841260 0.58158740 0.00000000 1.0 -0.40934734 0.59065266 0.00000000 1.0 -0.40028207 0.59971793 0.00000000 1.0 -0.39121680 0.60878320 0.00000000 1.0 -0.38215154 0.61784846 0.00000000 1.0 -0.37308627 0.62691373 0.00000000 1.0 -0.36402100 0.63597900 0.00000000 1.0 -0.35495574 0.64504426 0.00000000 1.0 -0.34589047 0.65410953 0.00000000 1.0 -0.33682520 0.66317480 0.00000000 1.0 -0.32775994 0.67224006 0.00000000 1.0 -0.31869467 0.68130533 0.00000000 1.0 -0.30962941 0.69037059 0.00000000 1.0 -0.30056414 0.69943586 0.00000000 1.0 -0.30056414 0.69943586 0.00000000 1.0 -0.30056414 0.69943586 0.01785714 1.0 -0.30056414 0.69943586 0.03571429 1.0 -0.30056414 0.69943586 0.05357143 1.0 -0.30056414 0.69943586 0.07142857 1.0 -0.30056414 0.69943586 0.08928571 1.0 -0.30056414 0.69943586 0.10714286 1.0 -0.30056414 0.69943586 0.12500000 1.0 -0.30056414 0.69943586 0.14285714 1.0 -0.30056414 0.69943586 0.16071429 1.0 -0.30056414 0.69943586 0.17857143 1.0 -0.30056414 0.69943586 0.19642857 1.0 -0.30056414 0.69943586 0.21428571 1.0 -0.30056414 0.69943586 0.23214286 1.0 -0.30056414 0.69943586 0.25000000 1.0 -0.30056414 0.69943586 0.26785714 1.0 -0.30056414 0.69943586 0.28571429 1.0 -0.30056414 0.69943586 0.30357143 1.0 -0.30056414 0.69943586 0.32142857 1.0 -0.30056414 0.69943586 0.33928571 1.0 -0.30056414 0.69943586 0.35714286 1.0 -0.30056414 0.69943586 0.37500000 1.0 -0.30056414 0.69943586 0.39285714 1.0 -0.30056414 0.69943586 0.41071429 1.0 -0.30056414 0.69943586 0.42857143 1.0 -0.30056414 0.69943586 0.44642857 1.0 -0.30056414 0.69943586 0.46428571 1.0 -0.30056414 0.69943586 0.48214286 1.0 -0.30056414 0.69943586 0.50000000 1.0 -0.30056414 0.69943586 0.50000000 1.0 -0.30962941 0.69037059 0.50000000 1.0 -0.31869467 0.68130533 0.50000000 1.0 -0.32775994 0.67224006 0.50000000 1.0 -0.33682520 0.66317480 0.50000000 1.0 -0.34589047 0.65410953 0.50000000 1.0 -0.35495574 0.64504426 0.50000000 1.0 -0.36402100 0.63597900 0.50000000 1.0 -0.37308627 0.62691373 0.50000000 1.0 -0.38215154 0.61784846 0.50000000 1.0 -0.39121680 0.60878320 0.50000000 1.0 -0.40028207 0.59971793 0.50000000 1.0 -0.40934734 0.59065266 0.50000000 1.0 -0.41841260 0.58158740 0.50000000 1.0 -0.42747787 0.57252213 0.50000000 1.0 -0.43654314 0.56345686 0.50000000 1.0 -0.44560840 0.55439160 0.50000000 1.0 -0.45467367 0.54532633 0.50000000 1.0 -0.46373893 0.53626107 0.50000000 1.0 -0.47280420 0.52719580 0.50000000 1.0 -0.48186947 0.51813053 0.50000000 1.0 -0.49093473 0.50906527 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48214286 1.0 -0.50000000 0.50000000 0.46428571 1.0 -0.50000000 0.50000000 0.44642857 1.0 -0.50000000 0.50000000 0.42857143 1.0 -0.50000000 0.50000000 0.41071429 1.0 -0.50000000 0.50000000 0.39285714 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35714286 1.0 -0.50000000 0.50000000 0.33928571 1.0 -0.50000000 0.50000000 0.32142857 1.0 -0.50000000 0.50000000 0.30357143 1.0 -0.50000000 0.50000000 0.28571429 1.0 -0.50000000 0.50000000 0.26785714 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23214286 1.0 -0.50000000 0.50000000 0.21428571 1.0 -0.50000000 0.50000000 0.19642857 1.0 -0.50000000 0.50000000 0.17857143 1.0 -0.50000000 0.50000000 0.16071429 1.0 -0.50000000 0.50000000 0.14285714 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10714286 1.0 -0.50000000 0.50000000 0.08928571 1.0 -0.50000000 0.50000000 0.07142857 1.0 -0.50000000 0.50000000 0.05357143 1.0 -0.50000000 0.50000000 0.03571429 1.0 -0.50000000 0.50000000 0.01785714 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.02000000 0.02000000 0.50000000 1.0 -0.04000000 0.04000000 0.50000000 1.0 -0.06000000 0.06000000 0.50000000 1.0 -0.08000000 0.08000000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.12000000 0.12000000 0.50000000 1.0 -0.14000000 0.14000000 0.50000000 1.0 -0.16000000 0.16000000 0.50000000 1.0 -0.18000000 0.18000000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.22000000 0.22000000 0.50000000 1.0 -0.24000000 0.24000000 0.50000000 1.0 -0.26000000 0.26000000 0.50000000 1.0 -0.28000000 0.28000000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.32000000 0.32000000 0.50000000 1.0 -0.34000000 0.34000000 0.50000000 1.0 -0.36000000 0.36000000 0.50000000 1.0 -0.38000000 0.38000000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.42000000 0.42000000 0.50000000 1.0 -0.44000000 0.44000000 0.50000000 1.0 -0.46000000 0.46000000 0.50000000 1.0 -0.48000000 0.48000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0