! Pwscf input file created with ciftopw.py ! Compound: CaInBr3 &control calculation = 'bands' prefix = 'CaInBr3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8961393984021946 celldm(2) = 1.0000000000000002 celldm(3) = 1.4812496314588173 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8325989926076742 nat = 10 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 274.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 292 0.00000000 0.00000000 0.00000000 1.0 0.00665455 0.00665455 0.00000000 1.0 0.01330910 0.01330910 0.00000000 1.0 0.01996365 0.01996365 0.00000000 1.0 0.02661820 0.02661820 0.00000000 1.0 0.03327275 0.03327275 0.00000000 1.0 0.03992730 0.03992730 0.00000000 1.0 0.04658185 0.04658185 0.00000000 1.0 0.05323640 0.05323640 0.00000000 1.0 0.05989095 0.05989095 0.00000000 1.0 0.06654550 0.06654550 0.00000000 1.0 0.07320005 0.07320005 0.00000000 1.0 0.07985460 0.07985460 0.00000000 1.0 0.08650915 0.08650915 0.00000000 1.0 0.09316370 0.09316370 0.00000000 1.0 0.09981825 0.09981825 0.00000000 1.0 0.10647280 0.10647280 0.00000000 1.0 0.11312735 0.11312735 0.00000000 1.0 0.11978190 0.11978190 0.00000000 1.0 0.12643645 0.12643645 0.00000000 1.0 0.13309100 0.13309100 0.00000000 1.0 0.13974555 0.13974555 0.00000000 1.0 0.14640010 0.14640010 0.00000000 1.0 0.15305465 0.15305465 0.00000000 1.0 0.15970920 0.15970920 0.00000000 1.0 0.16636375 0.16636375 0.00000000 1.0 0.17301830 0.17301830 0.00000000 1.0 0.17967285 0.17967285 0.00000000 1.0 0.18632740 0.18632740 0.00000000 1.0 0.19298196 0.19298196 0.00000000 1.0 0.19963651 0.19963651 0.00000000 1.0 0.20629106 0.20629106 0.00000000 1.0 0.21294561 0.21294561 0.00000000 1.0 0.21960016 0.21960016 0.00000000 1.0 0.22625471 0.22625471 0.00000000 1.0 0.23290926 0.23290926 0.00000000 1.0 0.23956381 0.23956381 0.00000000 1.0 0.24621836 0.24621836 0.00000000 1.0 0.25287291 0.25287291 0.00000000 1.0 0.25952746 0.25952746 0.00000000 1.0 0.26618201 0.26618201 0.00000000 1.0 0.27283656 0.27283656 0.00000000 1.0 0.27283656 0.27283656 0.00000000 1.0 0.25010018 0.29176684 0.00000000 1.0 0.22736380 0.31069713 0.00000000 1.0 0.20462742 0.32962742 0.00000000 1.0 0.18189104 0.34855770 0.00000000 1.0 0.15915466 0.36748799 0.00000000 1.0 0.13641828 0.38641828 0.00000000 1.0 0.11368190 0.40534857 0.00000000 1.0 0.09094552 0.42427885 0.00000000 1.0 0.06820914 0.44320914 0.00000000 1.0 0.04547276 0.46213943 0.00000000 1.0 0.02273638 0.48106971 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.03333333 1.0 -0.00000000 0.50000000 0.06666667 1.0 -0.00000000 0.50000000 0.10000000 1.0 -0.00000000 0.50000000 0.13333333 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.20000000 1.0 -0.00000000 0.50000000 0.23333333 1.0 -0.00000000 0.50000000 0.26666667 1.0 -0.00000000 0.50000000 0.30000000 1.0 -0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.36666667 1.0 -0.00000000 0.50000000 0.40000000 1.0 -0.00000000 0.50000000 0.43333333 1.0 -0.00000000 0.50000000 0.46666667 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02273638 0.48106971 0.50000000 1.0 0.04547276 0.46213943 0.50000000 1.0 0.06820914 0.44320914 0.50000000 1.0 0.09094552 0.42427885 0.50000000 1.0 0.11368190 0.40534857 0.50000000 1.0 0.13641828 0.38641828 0.50000000 1.0 0.15915466 0.36748799 0.50000000 1.0 0.18189104 0.34855770 0.50000000 1.0 0.20462742 0.32962742 0.50000000 1.0 0.22736380 0.31069713 0.50000000 1.0 0.25010018 0.29176684 0.50000000 1.0 0.27283656 0.27283656 0.50000000 1.0 0.27283656 0.27283656 0.50000000 1.0 0.26618201 0.26618201 0.50000000 1.0 0.25952746 0.25952746 0.50000000 1.0 0.25287291 0.25287291 0.50000000 1.0 0.24621836 0.24621836 0.50000000 1.0 0.23956381 0.23956381 0.50000000 1.0 0.23290926 0.23290926 0.50000000 1.0 0.22625471 0.22625471 0.50000000 1.0 0.21960016 0.21960016 0.50000000 1.0 0.21294561 0.21294561 0.50000000 1.0 0.20629106 0.20629106 0.50000000 1.0 0.19963651 0.19963651 0.50000000 1.0 0.19298196 0.19298196 0.50000000 1.0 0.18632740 0.18632740 0.50000000 1.0 0.17967285 0.17967285 0.50000000 1.0 0.17301830 0.17301830 0.50000000 1.0 0.16636375 0.16636375 0.50000000 1.0 0.15970920 0.15970920 0.50000000 1.0 0.15305465 0.15305465 0.50000000 1.0 0.14640010 0.14640010 0.50000000 1.0 0.13974555 0.13974555 0.50000000 1.0 0.13309100 0.13309100 0.50000000 1.0 0.12643645 0.12643645 0.50000000 1.0 0.11978190 0.11978190 0.50000000 1.0 0.11312735 0.11312735 0.50000000 1.0 0.10647280 0.10647280 0.50000000 1.0 0.09981825 0.09981825 0.50000000 1.0 0.09316370 0.09316370 0.50000000 1.0 0.08650915 0.08650915 0.50000000 1.0 0.07985460 0.07985460 0.50000000 1.0 0.07320005 0.07320005 0.50000000 1.0 0.06654550 0.06654550 0.50000000 1.0 0.05989095 0.05989095 0.50000000 1.0 0.05323640 0.05323640 0.50000000 1.0 0.04658185 0.04658185 0.50000000 1.0 0.03992730 0.03992730 0.50000000 1.0 0.03327275 0.03327275 0.50000000 1.0 0.02661820 0.02661820 0.50000000 1.0 0.01996365 0.01996365 0.50000000 1.0 0.01330910 0.01330910 0.50000000 1.0 0.00665455 0.00665455 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.46666667 1.0 0.00000000 -0.00000000 0.43333333 1.0 -0.00000000 0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.36666667 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.30000000 1.0 -0.00000000 0.00000000 0.26666667 1.0 0.00000000 0.00000000 0.23333333 1.0 -0.00000000 0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.13333333 1.0 -0.00000000 0.00000000 0.10000000 1.0 -0.00000000 0.00000000 0.06666667 1.0 -0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02173913 0.02173913 0.00000000 1.0 -0.04347826 0.04347826 0.00000000 1.0 -0.06521739 0.06521739 0.00000000 1.0 -0.08695652 0.08695652 0.00000000 1.0 -0.10869565 0.10869565 0.00000000 1.0 -0.13043478 0.13043478 0.00000000 1.0 -0.15217391 0.15217391 0.00000000 1.0 -0.17391304 0.17391304 0.00000000 1.0 -0.19565217 0.19565217 0.00000000 1.0 -0.21739130 0.21739130 0.00000000 1.0 -0.23913043 0.23913043 0.00000000 1.0 -0.26086957 0.26086957 0.00000000 1.0 -0.28260870 0.28260870 0.00000000 1.0 -0.30434783 0.30434783 0.00000000 1.0 -0.32608696 0.32608696 0.00000000 1.0 -0.34782609 0.34782609 0.00000000 1.0 -0.36956522 0.36956522 0.00000000 1.0 -0.39130435 0.39130435 0.00000000 1.0 -0.41304348 0.41304348 0.00000000 1.0 -0.43478261 0.43478261 0.00000000 1.0 -0.45652174 0.45652174 0.00000000 1.0 -0.47826087 0.47826087 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49331872 0.50668128 0.00000000 1.0 -0.48663744 0.51336256 0.00000000 1.0 -0.47995617 0.52004383 0.00000000 1.0 -0.47327489 0.52672511 0.00000000 1.0 -0.46659361 0.53340639 0.00000000 1.0 -0.45991233 0.54008767 0.00000000 1.0 -0.45323106 0.54676894 0.00000000 1.0 -0.44654978 0.55345022 0.00000000 1.0 -0.43986850 0.56013150 0.00000000 1.0 -0.43318722 0.56681278 0.00000000 1.0 -0.42650594 0.57349406 0.00000000 1.0 -0.41982467 0.58017533 0.00000000 1.0 -0.41314339 0.58685661 0.00000000 1.0 -0.40646211 0.59353789 0.00000000 1.0 -0.39978083 0.60021917 0.00000000 1.0 -0.39309956 0.60690044 0.00000000 1.0 -0.38641828 0.61358172 0.00000000 1.0 -0.37973700 0.62026300 0.00000000 1.0 -0.37305572 0.62694428 0.00000000 1.0 -0.36637445 0.63362555 0.00000000 1.0 -0.35969317 0.64030683 0.00000000 1.0 -0.35301189 0.64698811 0.00000000 1.0 -0.34633061 0.65366939 0.00000000 1.0 -0.33964933 0.66035067 0.00000000 1.0 -0.33296806 0.66703194 0.00000000 1.0 -0.32628678 0.67371322 0.00000000 1.0 -0.31960550 0.68039450 0.00000000 1.0 -0.31292422 0.68707578 0.00000000 1.0 -0.30624295 0.69375705 0.00000000 1.0 -0.29956167 0.70043833 0.00000000 1.0 -0.29288039 0.70711961 0.00000000 1.0 -0.28619911 0.71380089 0.00000000 1.0 -0.27951783 0.72048217 0.00000000 1.0 -0.27283656 0.72716344 0.00000000 1.0 -0.27283656 0.72716344 0.00000000 1.0 -0.27283656 0.72716344 0.03333333 1.0 -0.27283656 0.72716344 0.06666667 1.0 -0.27283656 0.72716344 0.10000000 1.0 -0.27283656 0.72716344 0.13333333 1.0 -0.27283656 0.72716344 0.16666667 1.0 -0.27283656 0.72716344 0.20000000 1.0 -0.27283656 0.72716344 0.23333333 1.0 -0.27283656 0.72716344 0.26666667 1.0 -0.27283656 0.72716344 0.30000000 1.0 -0.27283656 0.72716344 0.33333333 1.0 -0.27283656 0.72716344 0.36666667 1.0 -0.27283656 0.72716344 0.40000000 1.0 -0.27283656 0.72716344 0.43333333 1.0 -0.27283656 0.72716344 0.46666667 1.0 -0.27283656 0.72716344 0.50000000 1.0 -0.27283656 0.72716344 0.50000000 1.0 -0.27951783 0.72048217 0.50000000 1.0 -0.28619911 0.71380089 0.50000000 1.0 -0.29288039 0.70711961 0.50000000 1.0 -0.29956167 0.70043833 0.50000000 1.0 -0.30624295 0.69375705 0.50000000 1.0 -0.31292422 0.68707578 0.50000000 1.0 -0.31960550 0.68039450 0.50000000 1.0 -0.32628678 0.67371322 0.50000000 1.0 -0.33296806 0.66703194 0.50000000 1.0 -0.33964933 0.66035067 0.50000000 1.0 -0.34633061 0.65366939 0.50000000 1.0 -0.35301189 0.64698811 0.50000000 1.0 -0.35969317 0.64030683 0.50000000 1.0 -0.36637445 0.63362555 0.50000000 1.0 -0.37305572 0.62694428 0.50000000 1.0 -0.37973700 0.62026300 0.50000000 1.0 -0.38641828 0.61358172 0.50000000 1.0 -0.39309956 0.60690044 0.50000000 1.0 -0.39978083 0.60021917 0.50000000 1.0 -0.40646211 0.59353789 0.50000000 1.0 -0.41314339 0.58685661 0.50000000 1.0 -0.41982467 0.58017533 0.50000000 1.0 -0.42650594 0.57349406 0.50000000 1.0 -0.43318722 0.56681278 0.50000000 1.0 -0.43986850 0.56013150 0.50000000 1.0 -0.44654978 0.55345022 0.50000000 1.0 -0.45323106 0.54676894 0.50000000 1.0 -0.45991233 0.54008767 0.50000000 1.0 -0.46659361 0.53340639 0.50000000 1.0 -0.47327489 0.52672511 0.50000000 1.0 -0.47995617 0.52004383 0.50000000 1.0 -0.48663744 0.51336256 0.50000000 1.0 -0.49331872 0.50668128 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46666667 1.0 -0.50000000 0.50000000 0.43333333 1.0 -0.50000000 0.50000000 0.40000000 1.0 -0.50000000 0.50000000 0.36666667 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.30000000 1.0 -0.50000000 0.50000000 0.26666667 1.0 -0.50000000 0.50000000 0.23333333 1.0 -0.50000000 0.50000000 0.20000000 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.13333333 1.0 -0.50000000 0.50000000 0.10000000 1.0 -0.50000000 0.50000000 0.06666667 1.0 -0.50000000 0.50000000 0.03333333 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.02173913 0.02173913 0.50000000 1.0 -0.04347826 0.04347826 0.50000000 1.0 -0.06521739 0.06521739 0.50000000 1.0 -0.08695652 0.08695652 0.50000000 1.0 -0.10869565 0.10869565 0.50000000 1.0 -0.13043478 0.13043478 0.50000000 1.0 -0.15217391 0.15217391 0.50000000 1.0 -0.17391304 0.17391304 0.50000000 1.0 -0.19565217 0.19565217 0.50000000 1.0 -0.21739130 0.21739130 0.50000000 1.0 -0.23913043 0.23913043 0.50000000 1.0 -0.26086957 0.26086957 0.50000000 1.0 -0.28260870 0.28260870 0.50000000 1.0 -0.30434783 0.30434783 0.50000000 1.0 -0.32608696 0.32608696 0.50000000 1.0 -0.34782609 0.34782609 0.50000000 1.0 -0.36956522 0.36956522 0.50000000 1.0 -0.39130435 0.39130435 0.50000000 1.0 -0.41304348 0.41304348 0.50000000 1.0 -0.43478261 0.43478261 0.50000000 1.0 -0.45652174 0.45652174 0.50000000 1.0 -0.47826087 0.47826087 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0