! Pwscf input file created with ciftopw.py ! Compound: KBi(PS3)2 &control calculation = 'bands' prefix = 'KBixPS3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9949327293362007 celldm(2) = 0.8938939749925734 celldm(3) = 1.3368170893083799 celldm(4) = 0.0367832409151496 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 4 ecutwfc = 46.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-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 193 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40625000 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02034845 0.50111935 1.0 0.00000000 0.04069690 0.50223871 1.0 0.00000000 0.06104535 0.50335806 1.0 0.00000000 0.08139380 0.50447741 1.0 0.00000000 0.10174224 0.50559677 1.0 0.00000000 0.12209069 0.50671612 1.0 0.00000000 0.14243914 0.50783547 1.0 0.00000000 0.16278759 0.50895483 1.0 0.00000000 0.18313604 0.51007418 1.0 0.00000000 0.20348449 0.51119354 1.0 0.00000000 0.22383294 0.51231289 1.0 0.00000000 0.24418139 0.51343224 1.0 0.00000000 0.26452983 0.51455160 1.0 0.00000000 0.28487828 0.51567095 1.0 0.00000000 0.30522673 0.51679030 1.0 0.00000000 0.32557518 0.51790966 1.0 0.00000000 0.34592363 0.51902901 1.0 0.00000000 0.36627208 0.52014836 1.0 0.00000000 0.38662053 0.52126772 1.0 0.00000000 0.40696898 0.52238707 1.0 0.00000000 0.42731743 0.52350642 1.0 0.00000000 0.44766587 0.52462578 1.0 0.00000000 0.46801432 0.52574513 1.0 0.00000000 0.48836277 0.52686449 1.0 0.00000000 0.48836277 0.52686449 1.0 0.00000000 0.49418139 0.51343224 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 0.50581861 0.48656776 1.0 0.50000000 0.51163723 0.47313551 1.0 0.50000000 0.51163723 0.47313551 1.0 0.50000000 0.51090990 0.44356455 1.0 0.50000000 0.51018257 0.41399358 1.0 0.50000000 0.50945525 0.38442261 1.0 0.50000000 0.50872792 0.35485164 1.0 0.50000000 0.50800059 0.32528067 1.0 0.50000000 0.50727327 0.29570970 1.0 0.50000000 0.50654594 0.26613873 1.0 0.50000000 0.50581861 0.23656776 1.0 0.50000000 0.50509129 0.20699679 1.0 0.50000000 0.50436396 0.17742582 1.0 0.50000000 0.50363663 0.14785485 1.0 0.50000000 0.50290931 0.11828388 1.0 0.50000000 0.50218198 0.08871291 1.0 0.50000000 0.50145465 0.05914194 1.0 0.50000000 0.50072733 0.02957097 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 0.50072733 0.02957097 1.0 0.00000000 0.50145465 0.05914194 1.0 0.00000000 0.50218198 0.08871291 1.0 0.00000000 0.50290931 0.11828388 1.0 0.00000000 0.50363663 0.14785485 1.0 0.00000000 0.50436396 0.17742582 1.0 0.00000000 0.50509129 0.20699679 1.0 0.00000000 0.50581861 0.23656776 1.0 0.00000000 0.50654594 0.26613873 1.0 0.00000000 0.50727327 0.29570970 1.0 0.00000000 0.50800059 0.32528067 1.0 0.00000000 0.50872792 0.35485164 1.0 0.00000000 0.50945525 0.38442261 1.0 0.00000000 0.51018257 0.41399358 1.0 0.00000000 0.51090990 0.44356455 1.0 0.00000000 0.51163723 0.47313551 1.0 0.50000000 0.48836277 0.52686449 1.0 0.50000000 0.46801432 0.52574513 1.0 0.50000000 0.44766587 0.52462578 1.0 0.50000000 0.42731743 0.52350642 1.0 0.50000000 0.40696898 0.52238707 1.0 0.50000000 0.38662053 0.52126772 1.0 0.50000000 0.36627208 0.52014836 1.0 0.50000000 0.34592363 0.51902901 1.0 0.50000000 0.32557518 0.51790966 1.0 0.50000000 0.30522673 0.51679030 1.0 0.50000000 0.28487828 0.51567095 1.0 0.50000000 0.26452983 0.51455160 1.0 0.50000000 0.24418139 0.51343224 1.0 0.50000000 0.22383294 0.51231289 1.0 0.50000000 0.20348449 0.51119354 1.0 0.50000000 0.18313604 0.51007418 1.0 0.50000000 0.16278759 0.50895483 1.0 0.50000000 0.14243914 0.50783547 1.0 0.50000000 0.12209069 0.50671612 1.0 0.50000000 0.10174224 0.50559677 1.0 0.50000000 0.08139380 0.50447741 1.0 0.50000000 0.06104535 0.50335806 1.0 0.50000000 0.04069690 0.50223871 1.0 0.50000000 0.02034845 0.50111935 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.46875000 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.40625000 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.34375000 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.28125000 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.21875000 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.15625000 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.09375000 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.03125000 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