! Pwscf input file created with ciftopw.py ! Compound: PPbS3 &control calculation = 'bands' prefix = 'PPbS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1049147818960012 celldm(2) = 0.8850482315112540 celldm(3) = 1.5200964630225080 celldm(4) = 0.5606389945632414 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 212.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 195 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02046552 0.51970654 1.0 0.00000000 0.04093105 0.53941308 1.0 0.00000000 0.06139657 0.55911962 1.0 0.00000000 0.08186209 0.57882616 1.0 0.00000000 0.10232762 0.59853270 1.0 0.00000000 0.12279314 0.61823924 1.0 0.00000000 0.14325866 0.63794578 1.0 0.00000000 0.16372419 0.65765231 1.0 0.00000000 0.18418971 0.67735885 1.0 0.00000000 0.20465523 0.69706539 1.0 0.00000000 0.22512076 0.71677193 1.0 0.00000000 0.24558628 0.73647847 1.0 0.00000000 0.26605180 0.75618501 1.0 0.00000000 0.28651733 0.77589155 1.0 0.00000000 0.30698285 0.79559809 1.0 0.00000000 0.32744837 0.81530463 1.0 0.00000000 0.34791390 0.83501117 1.0 0.00000000 0.36837942 0.85471771 1.0 0.00000000 0.38884494 0.87442425 1.0 0.00000000 0.40931047 0.89413079 1.0 0.00000000 0.42977599 0.91383733 1.0 0.00000000 0.45024151 0.93354387 1.0 0.00000000 0.47070703 0.95325040 1.0 0.00000000 0.49117256 0.97295694 1.0 0.00000000 0.49117256 0.97295694 1.0 0.00000000 0.49169182 0.94513595 1.0 0.00000000 0.49221108 0.91731495 1.0 0.00000000 0.49273034 0.88949395 1.0 0.00000000 0.49324960 0.86167296 1.0 0.00000000 0.49376886 0.83385196 1.0 0.00000000 0.49428813 0.80603096 1.0 0.00000000 0.49480739 0.77820997 1.0 0.00000000 0.49532665 0.75038897 1.0 0.00000000 0.49584591 0.72256797 1.0 0.00000000 0.49636517 0.69474698 1.0 0.00000000 0.49688443 0.66692598 1.0 0.00000000 0.49740369 0.63910498 1.0 0.00000000 0.49792295 0.61128399 1.0 0.00000000 0.49844222 0.58346299 1.0 0.00000000 0.49896148 0.55564199 1.0 0.00000000 0.49948074 0.52782100 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02272727 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.06818182 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.11363636 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.15909091 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.20454545 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.29545455 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.34090909 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.38636364 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.43181818 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.47727273 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50051926 0.47217900 1.0 0.50000000 0.50103852 0.44435801 1.0 0.50000000 0.50155778 0.41653701 1.0 0.50000000 0.50207705 0.38871601 1.0 0.50000000 0.50259631 0.36089502 1.0 0.50000000 0.50311557 0.33307402 1.0 0.50000000 0.50363483 0.30525302 1.0 0.50000000 0.50415409 0.27743203 1.0 0.50000000 0.50467335 0.24961103 1.0 0.50000000 0.50519261 0.22179003 1.0 0.50000000 0.50571187 0.19396904 1.0 0.50000000 0.50623114 0.16614804 1.0 0.50000000 0.50675040 0.13832704 1.0 0.50000000 0.50726966 0.11050605 1.0 0.50000000 0.50778892 0.08268505 1.0 0.50000000 0.50830818 0.05486405 1.0 0.50000000 0.50882744 0.02704306 1.0 0.50000000 0.50882744 0.02704306 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47727273 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43181818 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.38636364 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34090909 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.29545455 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.20454545 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.15909091 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.11363636 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.06818182 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.02272727 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50882744 0.02704306 1.0 0.50000000 0.49117256 0.97295694 1.0 0.50000000 0.47070703 0.95325040 1.0 0.50000000 0.45024151 0.93354387 1.0 0.50000000 0.42977599 0.91383733 1.0 0.50000000 0.40931047 0.89413079 1.0 0.50000000 0.38884494 0.87442425 1.0 0.50000000 0.36837942 0.85471771 1.0 0.50000000 0.34791390 0.83501117 1.0 0.50000000 0.32744837 0.81530463 1.0 0.50000000 0.30698285 0.79559809 1.0 0.50000000 0.28651733 0.77589155 1.0 0.50000000 0.26605180 0.75618501 1.0 0.50000000 0.24558628 0.73647847 1.0 0.50000000 0.22512076 0.71677193 1.0 0.50000000 0.20465523 0.69706539 1.0 0.50000000 0.18418971 0.67735885 1.0 0.50000000 0.16372419 0.65765231 1.0 0.50000000 0.14325866 0.63794578 1.0 0.50000000 0.12279314 0.61823924 1.0 0.50000000 0.10232762 0.59853270 1.0 0.50000000 0.08186209 0.57882616 1.0 0.50000000 0.06139657 0.55911962 1.0 0.50000000 0.04093105 0.53941308 1.0 0.50000000 0.02046552 0.51970654 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47058824 1.0 0.50000000 0.00000000 0.44117647 1.0 0.50000000 0.00000000 0.41176471 1.0 0.50000000 0.00000000 0.38235294 1.0 0.50000000 0.00000000 0.35294118 1.0 0.50000000 0.00000000 0.32352941 1.0 0.50000000 0.00000000 0.29411765 1.0 0.50000000 0.00000000 0.26470588 1.0 0.50000000 0.00000000 0.23529412 1.0 0.50000000 0.00000000 0.20588235 1.0 0.50000000 0.00000000 0.17647059 1.0 0.50000000 0.00000000 0.14705882 1.0 0.50000000 0.00000000 0.11764706 1.0 0.50000000 0.00000000 0.08823529 1.0 0.50000000 0.00000000 0.05882353 1.0 0.50000000 0.00000000 0.02941176 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02272727 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06818182 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.11363636 0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.15909091 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.20454545 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.29545455 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.34090909 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.38636364 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.43181818 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.47727273 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0