! Pwscf input file created with ciftopw.py ! Compound: HgSeO3 &control calculation = 'bands' prefix = 'HgSeO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.3129996075800001 celldm(2) = 0.4267123287671233 celldm(3) = 0.6965753424657535 celldm(4) = 0.2198462043528376 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 219 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.08695652 1.0 0.00000000 0.00000000 0.10869565 1.0 0.00000000 0.00000000 0.13043478 1.0 0.00000000 0.00000000 0.15217391 1.0 0.00000000 0.00000000 0.17391304 1.0 0.00000000 0.00000000 0.19565217 1.0 0.00000000 0.00000000 0.21739130 1.0 0.00000000 0.00000000 0.23913043 1.0 0.00000000 0.00000000 0.26086957 1.0 0.00000000 0.00000000 0.28260870 1.0 0.00000000 0.00000000 0.30434783 1.0 0.00000000 0.00000000 0.32608696 1.0 0.00000000 0.00000000 0.34782609 1.0 0.00000000 0.00000000 0.36956522 1.0 0.00000000 0.00000000 0.39130435 1.0 0.00000000 0.00000000 0.41304348 1.0 0.00000000 0.00000000 0.43478261 1.0 0.00000000 0.00000000 0.45652174 1.0 0.00000000 0.00000000 0.47826087 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01377686 0.50494427 1.0 0.00000000 0.02755371 0.50988854 1.0 0.00000000 0.04133057 0.51483280 1.0 0.00000000 0.05510743 0.51977707 1.0 0.00000000 0.06888429 0.52472134 1.0 0.00000000 0.08266114 0.52966561 1.0 0.00000000 0.09643800 0.53460988 1.0 0.00000000 0.11021486 0.53955415 1.0 0.00000000 0.12399171 0.54449841 1.0 0.00000000 0.13776857 0.54944268 1.0 0.00000000 0.15154543 0.55438695 1.0 0.00000000 0.16532229 0.55933122 1.0 0.00000000 0.17909914 0.56427549 1.0 0.00000000 0.19287600 0.56921976 1.0 0.00000000 0.20665286 0.57416402 1.0 0.00000000 0.22042971 0.57910829 1.0 0.00000000 0.23420657 0.58405256 1.0 0.00000000 0.24798343 0.58899683 1.0 0.00000000 0.26176028 0.59394110 1.0 0.00000000 0.27553714 0.59888537 1.0 0.00000000 0.28931400 0.60382963 1.0 0.00000000 0.30309086 0.60877390 1.0 0.00000000 0.31686771 0.61371817 1.0 0.00000000 0.33064457 0.61866244 1.0 0.00000000 0.34442143 0.62360671 1.0 0.00000000 0.35819828 0.62855098 1.0 0.00000000 0.37197514 0.63349524 1.0 0.00000000 0.38575200 0.63843951 1.0 0.00000000 0.39952886 0.64338378 1.0 0.00000000 0.41330571 0.64832805 1.0 0.00000000 0.42708257 0.65327232 1.0 0.00000000 0.44085943 0.65821659 1.0 0.00000000 0.45463628 0.66316085 1.0 0.00000000 0.45463628 0.66316085 1.0 0.00000000 0.45967670 0.64503187 1.0 0.00000000 0.46471711 0.62690289 1.0 0.00000000 0.46975752 0.60877390 1.0 0.00000000 0.47479794 0.59064492 1.0 0.00000000 0.47983835 0.57251594 1.0 0.00000000 0.48487876 0.55438695 1.0 0.00000000 0.48991917 0.53625797 1.0 0.00000000 0.49495959 0.51812898 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.03125000 0.50000000 0.50000000 1.0 0.06250000 0.50000000 0.50000000 1.0 0.09375000 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.15625000 0.50000000 0.50000000 1.0 0.18750000 0.50000000 0.50000000 1.0 0.21875000 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.28125000 0.50000000 0.50000000 1.0 0.31250000 0.50000000 0.50000000 1.0 0.34375000 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.40625000 0.50000000 0.50000000 1.0 0.43750000 0.50000000 0.50000000 1.0 0.46875000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50504041 0.48187102 1.0 0.50000000 0.51008083 0.46374203 1.0 0.50000000 0.51512124 0.44561305 1.0 0.50000000 0.52016165 0.42748406 1.0 0.50000000 0.52520206 0.40935508 1.0 0.50000000 0.53024248 0.39122610 1.0 0.50000000 0.53528289 0.37309711 1.0 0.50000000 0.54032330 0.35496813 1.0 0.50000000 0.54536372 0.33683915 1.0 0.50000000 0.54536372 0.33683915 1.0 0.50000000 0.54233947 0.31438320 1.0 0.50000000 0.53931522 0.29192726 1.0 0.50000000 0.53629097 0.26947132 1.0 0.50000000 0.53326673 0.24701537 1.0 0.50000000 0.53024248 0.22455943 1.0 0.50000000 0.52721823 0.20210349 1.0 0.50000000 0.52419398 0.17964754 1.0 0.50000000 0.52116973 0.15719160 1.0 0.50000000 0.51814549 0.13473566 1.0 0.50000000 0.51512124 0.11227972 1.0 0.50000000 0.51209699 0.08982377 1.0 0.50000000 0.50907274 0.06736783 1.0 0.50000000 0.50604850 0.04491189 1.0 0.50000000 0.50302425 0.02245594 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.46875000 0.50000000 -0.00000000 1.0 0.43750000 0.50000000 -0.00000000 1.0 0.40625000 0.50000000 -0.00000000 1.0 0.37500000 0.50000000 -0.00000000 1.0 0.34375000 0.50000000 -0.00000000 1.0 0.31250000 0.50000000 -0.00000000 1.0 0.28125000 0.50000000 -0.00000000 1.0 0.25000000 0.50000000 -0.00000000 1.0 0.21875000 0.50000000 -0.00000000 1.0 0.18750000 0.50000000 -0.00000000 1.0 0.15625000 0.50000000 -0.00000000 1.0 0.12500000 0.50000000 -0.00000000 1.0 0.09375000 0.50000000 -0.00000000 1.0 0.06250000 0.50000000 -0.00000000 1.0 0.03125000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50302425 0.02245594 1.0 0.00000000 0.50604850 0.04491189 1.0 0.00000000 0.50907274 0.06736783 1.0 0.00000000 0.51209699 0.08982377 1.0 0.00000000 0.51512124 0.11227972 1.0 0.00000000 0.51814549 0.13473566 1.0 0.00000000 0.52116973 0.15719160 1.0 0.00000000 0.52419398 0.17964754 1.0 0.00000000 0.52721823 0.20210349 1.0 0.00000000 0.53024248 0.22455943 1.0 0.00000000 0.53326673 0.24701537 1.0 0.00000000 0.53629097 0.26947132 1.0 0.00000000 0.53931522 0.29192726 1.0 0.00000000 0.54233947 0.31438320 1.0 0.00000000 0.54536372 0.33683915 1.0 0.50000000 0.45463628 0.66316085 1.0 0.50000000 0.44085943 0.65821659 1.0 0.50000000 0.42708257 0.65327232 1.0 0.50000000 0.41330571 0.64832805 1.0 0.50000000 0.39952886 0.64338378 1.0 0.50000000 0.38575200 0.63843951 1.0 0.50000000 0.37197514 0.63349524 1.0 0.50000000 0.35819828 0.62855098 1.0 0.50000000 0.34442143 0.62360671 1.0 0.50000000 0.33064457 0.61866244 1.0 0.50000000 0.31686771 0.61371817 1.0 0.50000000 0.30309086 0.60877390 1.0 0.50000000 0.28931400 0.60382963 1.0 0.50000000 0.27553714 0.59888537 1.0 0.50000000 0.26176028 0.59394110 1.0 0.50000000 0.24798343 0.58899683 1.0 0.50000000 0.23420657 0.58405256 1.0 0.50000000 0.22042971 0.57910829 1.0 0.50000000 0.20665286 0.57416402 1.0 0.50000000 0.19287600 0.56921976 1.0 0.50000000 0.17909914 0.56427549 1.0 0.50000000 0.16532229 0.55933122 1.0 0.50000000 0.15154543 0.55438695 1.0 0.50000000 0.13776857 0.54944268 1.0 0.50000000 0.12399171 0.54449841 1.0 0.50000000 0.11021486 0.53955415 1.0 0.50000000 0.09643800 0.53460988 1.0 0.50000000 0.08266114 0.52966561 1.0 0.50000000 0.06888429 0.52472134 1.0 0.50000000 0.05510743 0.51977707 1.0 0.50000000 0.04133057 0.51483280 1.0 0.50000000 0.02755371 0.50988854 1.0 0.50000000 0.01377686 0.50494427 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47826087 1.0 0.50000000 0.00000000 0.45652174 1.0 0.50000000 0.00000000 0.43478261 1.0 0.50000000 0.00000000 0.41304348 1.0 0.50000000 0.00000000 0.39130435 1.0 0.50000000 0.00000000 0.36956522 1.0 0.50000000 0.00000000 0.34782609 1.0 0.50000000 0.00000000 0.32608696 1.0 0.50000000 0.00000000 0.30434783 1.0 0.50000000 0.00000000 0.28260870 1.0 0.50000000 0.00000000 0.26086957 1.0 0.50000000 0.00000000 0.23913043 1.0 0.50000000 0.00000000 0.21739130 1.0 0.50000000 0.00000000 0.19565217 1.0 0.50000000 0.00000000 0.17391304 1.0 0.50000000 0.00000000 0.15217391 1.0 0.50000000 0.00000000 0.13043478 1.0 0.50000000 0.00000000 0.10869565 1.0 0.50000000 0.00000000 0.08695652 1.0 0.50000000 0.00000000 0.06521739 1.0 0.50000000 0.00000000 0.04347826 1.0 0.50000000 0.00000000 0.02173913 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03125000 0.00000000 0.50000000 1.0 0.06250000 0.00000000 0.50000000 1.0 0.09375000 0.00000000 0.50000000 1.0 0.12500000 0.00000000 0.50000000 1.0 0.15625000 0.00000000 0.50000000 1.0 0.18750000 0.00000000 0.50000000 1.0 0.21875000 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.28125000 0.00000000 0.50000000 1.0 0.31250000 0.00000000 0.50000000 1.0 0.34375000 0.00000000 0.50000000 1.0 0.37500000 0.00000000 0.50000000 1.0 0.40625000 0.00000000 0.50000000 1.0 0.43750000 0.00000000 0.50000000 1.0 0.46875000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0