! Pwscf input file created with ciftopw.py ! Compound: BiPd2Pb &control calculation = 'bands' prefix = 'BiPd2Pb' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6263386044788408 celldm(2) = 1.0000000000000002 celldm(3) = 1.8734828650880715 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1916257727239711 nat = 16 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.01134040 0.01134040 0.00000000 1.0 0.02268080 0.02268080 0.00000000 1.0 0.03402120 0.03402120 0.00000000 1.0 0.04536160 0.04536160 0.00000000 1.0 0.05670200 0.05670200 0.00000000 1.0 0.06804240 0.06804240 0.00000000 1.0 0.07938280 0.07938280 0.00000000 1.0 0.09072320 0.09072320 0.00000000 1.0 0.10206360 0.10206360 0.00000000 1.0 0.11340401 0.11340401 0.00000000 1.0 0.12474441 0.12474441 0.00000000 1.0 0.13608481 0.13608481 0.00000000 1.0 0.14742521 0.14742521 0.00000000 1.0 0.15876561 0.15876561 0.00000000 1.0 0.17010601 0.17010601 0.00000000 1.0 0.18144641 0.18144641 0.00000000 1.0 0.19278681 0.19278681 0.00000000 1.0 0.20412721 0.20412721 0.00000000 1.0 0.21546761 0.21546761 0.00000000 1.0 0.22680801 0.22680801 0.00000000 1.0 0.23814841 0.23814841 0.00000000 1.0 0.24948881 0.24948881 0.00000000 1.0 0.26082921 0.26082921 0.00000000 1.0 0.27216961 0.27216961 0.00000000 1.0 0.28351001 0.28351001 0.00000000 1.0 0.29485041 0.29485041 0.00000000 1.0 0.30619081 0.30619081 0.00000000 1.0 0.31753121 0.31753121 0.00000000 1.0 0.32887161 0.32887161 0.00000000 1.0 0.34021202 0.34021202 0.00000000 1.0 0.35155242 0.35155242 0.00000000 1.0 0.36289282 0.36289282 0.00000000 1.0 0.37423322 0.37423322 0.00000000 1.0 0.38557362 0.38557362 0.00000000 1.0 0.39691402 0.39691402 0.00000000 1.0 0.40825442 0.40825442 0.00000000 1.0 0.41959482 0.41959482 0.00000000 1.0 0.41959482 0.41959482 0.00000000 1.0 0.40211170 0.42294503 0.00000000 1.0 0.38462858 0.42629525 0.00000000 1.0 0.36714547 0.42964547 0.00000000 1.0 0.34966235 0.43299568 0.00000000 1.0 0.33217923 0.43634590 0.00000000 1.0 0.31469611 0.43969611 0.00000000 1.0 0.29721300 0.44304633 0.00000000 1.0 0.27972988 0.44639655 0.00000000 1.0 0.26224676 0.44974676 0.00000000 1.0 0.24476364 0.45309698 0.00000000 1.0 0.22728053 0.45644719 0.00000000 1.0 0.20979741 0.45979741 0.00000000 1.0 0.19231429 0.46314763 0.00000000 1.0 0.17483117 0.46649784 0.00000000 1.0 0.15734806 0.46984806 0.00000000 1.0 0.13986494 0.47319827 0.00000000 1.0 0.12238182 0.47654849 0.00000000 1.0 0.10489870 0.47989870 0.00000000 1.0 0.08741559 0.48324892 0.00000000 1.0 0.06993247 0.48659914 0.00000000 1.0 0.05244935 0.48994935 0.00000000 1.0 0.03496623 0.49329957 0.00000000 1.0 0.01748312 0.49664978 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 0.01748312 0.49664978 0.50000000 1.0 0.03496623 0.49329957 0.50000000 1.0 0.05244935 0.48994935 0.50000000 1.0 0.06993247 0.48659914 0.50000000 1.0 0.08741559 0.48324892 0.50000000 1.0 0.10489870 0.47989870 0.50000000 1.0 0.12238182 0.47654849 0.50000000 1.0 0.13986494 0.47319827 0.50000000 1.0 0.15734806 0.46984806 0.50000000 1.0 0.17483117 0.46649784 0.50000000 1.0 0.19231429 0.46314763 0.50000000 1.0 0.20979741 0.45979741 0.50000000 1.0 0.22728053 0.45644719 0.50000000 1.0 0.24476364 0.45309698 0.50000000 1.0 0.26224676 0.44974676 0.50000000 1.0 0.27972988 0.44639655 0.50000000 1.0 0.29721300 0.44304633 0.50000000 1.0 0.31469611 0.43969611 0.50000000 1.0 0.33217923 0.43634590 0.50000000 1.0 0.34966235 0.43299568 0.50000000 1.0 0.36714547 0.42964547 0.50000000 1.0 0.38462858 0.42629525 0.50000000 1.0 0.40211170 0.42294503 0.50000000 1.0 0.41959482 0.41959482 0.50000000 1.0 0.41959482 0.41959482 0.50000000 1.0 0.40825442 0.40825442 0.50000000 1.0 0.39691402 0.39691402 0.50000000 1.0 0.38557362 0.38557362 0.50000000 1.0 0.37423322 0.37423322 0.50000000 1.0 0.36289282 0.36289282 0.50000000 1.0 0.35155242 0.35155242 0.50000000 1.0 0.34021202 0.34021202 0.50000000 1.0 0.32887161 0.32887161 0.50000000 1.0 0.31753121 0.31753121 0.50000000 1.0 0.30619081 0.30619081 0.50000000 1.0 0.29485041 0.29485041 0.50000000 1.0 0.28351001 0.28351001 0.50000000 1.0 0.27216961 0.27216961 0.50000000 1.0 0.26082921 0.26082921 0.50000000 1.0 0.24948881 0.24948881 0.50000000 1.0 0.23814841 0.23814841 0.50000000 1.0 0.22680801 0.22680801 0.50000000 1.0 0.21546761 0.21546761 0.50000000 1.0 0.20412721 0.20412721 0.50000000 1.0 0.19278681 0.19278681 0.50000000 1.0 0.18144641 0.18144641 0.50000000 1.0 0.17010601 0.17010601 0.50000000 1.0 0.15876561 0.15876561 0.50000000 1.0 0.14742521 0.14742521 0.50000000 1.0 0.13608481 0.13608481 0.50000000 1.0 0.12474441 0.12474441 0.50000000 1.0 0.11340401 0.11340401 0.50000000 1.0 0.10206360 0.10206360 0.50000000 1.0 0.09072320 0.09072320 0.50000000 1.0 0.07938280 0.07938280 0.50000000 1.0 0.06804240 0.06804240 0.50000000 1.0 0.05670200 0.05670200 0.50000000 1.0 0.04536160 0.04536160 0.50000000 1.0 0.03402120 0.03402120 0.50000000 1.0 0.02268080 0.02268080 0.50000000 1.0 0.01134040 0.01134040 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 -0.01351351 0.01351351 0.00000000 1.0 -0.02702703 0.02702703 0.00000000 1.0 -0.04054054 0.04054054 0.00000000 1.0 -0.05405405 0.05405405 0.00000000 1.0 -0.06756757 0.06756757 0.00000000 1.0 -0.08108108 0.08108108 0.00000000 1.0 -0.09459459 0.09459459 0.00000000 1.0 -0.10810811 0.10810811 0.00000000 1.0 -0.12162162 0.12162162 0.00000000 1.0 -0.13513514 0.13513514 0.00000000 1.0 -0.14864865 0.14864865 0.00000000 1.0 -0.16216216 0.16216216 0.00000000 1.0 -0.17567568 0.17567568 0.00000000 1.0 -0.18918919 0.18918919 0.00000000 1.0 -0.20270270 0.20270270 0.00000000 1.0 -0.21621622 0.21621622 0.00000000 1.0 -0.22972973 0.22972973 0.00000000 1.0 -0.24324324 0.24324324 0.00000000 1.0 -0.25675676 0.25675676 0.00000000 1.0 -0.27027027 0.27027027 0.00000000 1.0 -0.28378378 0.28378378 0.00000000 1.0 -0.29729730 0.29729730 0.00000000 1.0 -0.31081081 0.31081081 0.00000000 1.0 -0.32432432 0.32432432 0.00000000 1.0 -0.33783784 0.33783784 0.00000000 1.0 -0.35135135 0.35135135 0.00000000 1.0 -0.36486486 0.36486486 0.00000000 1.0 -0.37837838 0.37837838 0.00000000 1.0 -0.39189189 0.39189189 0.00000000 1.0 -0.40540541 0.40540541 0.00000000 1.0 -0.41891892 0.41891892 0.00000000 1.0 -0.43243243 0.43243243 0.00000000 1.0 -0.44594595 0.44594595 0.00000000 1.0 -0.45945946 0.45945946 0.00000000 1.0 -0.47297297 0.47297297 0.00000000 1.0 -0.48648649 0.48648649 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48994935 0.51005065 0.00000000 1.0 -0.47989870 0.52010130 0.00000000 1.0 -0.46984806 0.53015194 0.00000000 1.0 -0.45979741 0.54020259 0.00000000 1.0 -0.44974676 0.55025324 0.00000000 1.0 -0.43969611 0.56030389 0.00000000 1.0 -0.42964547 0.57035453 0.00000000 1.0 -0.41959482 0.58040518 0.00000000 1.0 -0.41959482 0.58040518 0.00000000 1.0 -0.41959482 0.58040518 0.03333333 1.0 -0.41959482 0.58040518 0.06666667 1.0 -0.41959482 0.58040518 0.10000000 1.0 -0.41959482 0.58040518 0.13333333 1.0 -0.41959482 0.58040518 0.16666667 1.0 -0.41959482 0.58040518 0.20000000 1.0 -0.41959482 0.58040518 0.23333333 1.0 -0.41959482 0.58040518 0.26666667 1.0 -0.41959482 0.58040518 0.30000000 1.0 -0.41959482 0.58040518 0.33333333 1.0 -0.41959482 0.58040518 0.36666667 1.0 -0.41959482 0.58040518 0.40000000 1.0 -0.41959482 0.58040518 0.43333333 1.0 -0.41959482 0.58040518 0.46666667 1.0 -0.41959482 0.58040518 0.50000000 1.0 -0.41959482 0.58040518 0.50000000 1.0 -0.42964547 0.57035453 0.50000000 1.0 -0.43969611 0.56030389 0.50000000 1.0 -0.44974676 0.55025324 0.50000000 1.0 -0.45979741 0.54020259 0.50000000 1.0 -0.46984806 0.53015194 0.50000000 1.0 -0.47989870 0.52010130 0.50000000 1.0 -0.48994935 0.51005065 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 -0.01351351 0.01351351 0.50000000 1.0 -0.02702703 0.02702703 0.50000000 1.0 -0.04054054 0.04054054 0.50000000 1.0 -0.05405405 0.05405405 0.50000000 1.0 -0.06756757 0.06756757 0.50000000 1.0 -0.08108108 0.08108108 0.50000000 1.0 -0.09459459 0.09459459 0.50000000 1.0 -0.10810811 0.10810811 0.50000000 1.0 -0.12162162 0.12162162 0.50000000 1.0 -0.13513514 0.13513514 0.50000000 1.0 -0.14864865 0.14864865 0.50000000 1.0 -0.16216216 0.16216216 0.50000000 1.0 -0.17567568 0.17567568 0.50000000 1.0 -0.18918919 0.18918919 0.50000000 1.0 -0.20270270 0.20270270 0.50000000 1.0 -0.21621622 0.21621622 0.50000000 1.0 -0.22972973 0.22972973 0.50000000 1.0 -0.24324324 0.24324324 0.50000000 1.0 -0.25675676 0.25675676 0.50000000 1.0 -0.27027027 0.27027027 0.50000000 1.0 -0.28378378 0.28378378 0.50000000 1.0 -0.29729730 0.29729730 0.50000000 1.0 -0.31081081 0.31081081 0.50000000 1.0 -0.32432432 0.32432432 0.50000000 1.0 -0.33783784 0.33783784 0.50000000 1.0 -0.35135135 0.35135135 0.50000000 1.0 -0.36486486 0.36486486 0.50000000 1.0 -0.37837838 0.37837838 0.50000000 1.0 -0.39189189 0.39189189 0.50000000 1.0 -0.40540541 0.40540541 0.50000000 1.0 -0.41891892 0.41891892 0.50000000 1.0 -0.43243243 0.43243243 0.50000000 1.0 -0.44594595 0.44594595 0.50000000 1.0 -0.45945946 0.45945946 0.50000000 1.0 -0.47297297 0.47297297 0.50000000 1.0 -0.48648649 0.48648649 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0