! Pwscf input file created with ciftopw.py ! Compound: KZrCuSe3 &control calculation = 'bands' prefix = 'KZrCuSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.1865416510484454 celldm(2) = 1.0000000000000002 celldm(3) = 1.3532351149747766 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8668522493833969 nat = 12 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 278.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 308 0.00000000 0.00000000 0.00000000 1.0 0.00608706 0.00608706 0.00000000 1.0 0.01217411 0.01217411 0.00000000 1.0 0.01826117 0.01826117 0.00000000 1.0 0.02434823 0.02434823 0.00000000 1.0 0.03043529 0.03043529 0.00000000 1.0 0.03652234 0.03652234 0.00000000 1.0 0.04260940 0.04260940 0.00000000 1.0 0.04869646 0.04869646 0.00000000 1.0 0.05478351 0.05478351 0.00000000 1.0 0.06087057 0.06087057 0.00000000 1.0 0.06695763 0.06695763 0.00000000 1.0 0.07304469 0.07304469 0.00000000 1.0 0.07913174 0.07913174 0.00000000 1.0 0.08521880 0.08521880 0.00000000 1.0 0.09130586 0.09130586 0.00000000 1.0 0.09739291 0.09739291 0.00000000 1.0 0.10347997 0.10347997 0.00000000 1.0 0.10956703 0.10956703 0.00000000 1.0 0.11565409 0.11565409 0.00000000 1.0 0.12174114 0.12174114 0.00000000 1.0 0.12782820 0.12782820 0.00000000 1.0 0.13391526 0.13391526 0.00000000 1.0 0.14000231 0.14000231 0.00000000 1.0 0.14608937 0.14608937 0.00000000 1.0 0.15217643 0.15217643 0.00000000 1.0 0.15826349 0.15826349 0.00000000 1.0 0.16435054 0.16435054 0.00000000 1.0 0.17043760 0.17043760 0.00000000 1.0 0.17652466 0.17652466 0.00000000 1.0 0.18261171 0.18261171 0.00000000 1.0 0.18869877 0.18869877 0.00000000 1.0 0.19478583 0.19478583 0.00000000 1.0 0.20087289 0.20087289 0.00000000 1.0 0.20695994 0.20695994 0.00000000 1.0 0.21304700 0.21304700 0.00000000 1.0 0.21913406 0.21913406 0.00000000 1.0 0.22522112 0.22522112 0.00000000 1.0 0.23130817 0.23130817 0.00000000 1.0 0.23739523 0.23739523 0.00000000 1.0 0.24348229 0.24348229 0.00000000 1.0 0.24956934 0.24956934 0.00000000 1.0 0.25565640 0.25565640 0.00000000 1.0 0.26174346 0.26174346 0.00000000 1.0 0.26783052 0.26783052 0.00000000 1.0 0.26783052 0.26783052 0.00000000 1.0 0.24551131 0.28717797 0.00000000 1.0 0.22319210 0.30652543 0.00000000 1.0 0.20087289 0.32587289 0.00000000 1.0 0.17855368 0.34522034 0.00000000 1.0 0.15623447 0.36456780 0.00000000 1.0 0.13391526 0.38391526 0.00000000 1.0 0.11159605 0.40326271 0.00000000 1.0 0.08927684 0.42261017 0.00000000 1.0 0.06695763 0.44195763 0.00000000 1.0 0.04463842 0.46130509 0.00000000 1.0 0.02231921 0.48065254 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03125000 1.0 0.00000000 0.50000000 0.06250000 1.0 0.00000000 0.50000000 0.09375000 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.15625000 1.0 0.00000000 0.50000000 0.18750000 1.0 0.00000000 0.50000000 0.21875000 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.28125000 1.0 0.00000000 0.50000000 0.31250000 1.0 0.00000000 0.50000000 0.34375000 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.40625000 1.0 0.00000000 0.50000000 0.43750000 1.0 0.00000000 0.50000000 0.46875000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02231921 0.48065254 0.50000000 1.0 0.04463842 0.46130509 0.50000000 1.0 0.06695763 0.44195763 0.50000000 1.0 0.08927684 0.42261017 0.50000000 1.0 0.11159605 0.40326271 0.50000000 1.0 0.13391526 0.38391526 0.50000000 1.0 0.15623447 0.36456780 0.50000000 1.0 0.17855368 0.34522034 0.50000000 1.0 0.20087289 0.32587289 0.50000000 1.0 0.22319210 0.30652543 0.50000000 1.0 0.24551131 0.28717797 0.50000000 1.0 0.26783052 0.26783052 0.50000000 1.0 0.26783052 0.26783052 0.50000000 1.0 0.26174346 0.26174346 0.50000000 1.0 0.25565640 0.25565640 0.50000000 1.0 0.24956934 0.24956934 0.50000000 1.0 0.24348229 0.24348229 0.50000000 1.0 0.23739523 0.23739523 0.50000000 1.0 0.23130817 0.23130817 0.50000000 1.0 0.22522112 0.22522112 0.50000000 1.0 0.21913406 0.21913406 0.50000000 1.0 0.21304700 0.21304700 0.50000000 1.0 0.20695994 0.20695994 0.50000000 1.0 0.20087289 0.20087289 0.50000000 1.0 0.19478583 0.19478583 0.50000000 1.0 0.18869877 0.18869877 0.50000000 1.0 0.18261171 0.18261171 0.50000000 1.0 0.17652466 0.17652466 0.50000000 1.0 0.17043760 0.17043760 0.50000000 1.0 0.16435054 0.16435054 0.50000000 1.0 0.15826349 0.15826349 0.50000000 1.0 0.15217643 0.15217643 0.50000000 1.0 0.14608937 0.14608937 0.50000000 1.0 0.14000231 0.14000231 0.50000000 1.0 0.13391526 0.13391526 0.50000000 1.0 0.12782820 0.12782820 0.50000000 1.0 0.12174114 0.12174114 0.50000000 1.0 0.11565409 0.11565409 0.50000000 1.0 0.10956703 0.10956703 0.50000000 1.0 0.10347997 0.10347997 0.50000000 1.0 0.09739291 0.09739291 0.50000000 1.0 0.09130586 0.09130586 0.50000000 1.0 0.08521880 0.08521880 0.50000000 1.0 0.07913174 0.07913174 0.50000000 1.0 0.07304469 0.07304469 0.50000000 1.0 0.06695763 0.06695763 0.50000000 1.0 0.06087057 0.06087057 0.50000000 1.0 0.05478351 0.05478351 0.50000000 1.0 0.04869646 0.04869646 0.50000000 1.0 0.04260940 0.04260940 0.50000000 1.0 0.03652234 0.03652234 0.50000000 1.0 0.03043529 0.03043529 0.50000000 1.0 0.02434823 0.02434823 0.50000000 1.0 0.01826117 0.01826117 0.50000000 1.0 0.01217411 0.01217411 0.50000000 1.0 0.00608706 0.00608706 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.46875000 1.0 0.00000000 -0.00000000 0.43750000 1.0 -0.00000000 0.00000000 0.40625000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 -0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.15625000 1.0 -0.00000000 0.00000000 0.12500000 1.0 -0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02272727 0.02272727 0.00000000 1.0 -0.04545455 0.04545455 0.00000000 1.0 -0.06818182 0.06818182 0.00000000 1.0 -0.09090909 0.09090909 0.00000000 1.0 -0.11363636 0.11363636 0.00000000 1.0 -0.13636364 0.13636364 0.00000000 1.0 -0.15909091 0.15909091 0.00000000 1.0 -0.18181818 0.18181818 0.00000000 1.0 -0.20454545 0.20454545 0.00000000 1.0 -0.22727273 0.22727273 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27272727 0.27272727 0.00000000 1.0 -0.29545455 0.29545455 0.00000000 1.0 -0.31818182 0.31818182 0.00000000 1.0 -0.34090909 0.34090909 0.00000000 1.0 -0.36363636 0.36363636 0.00000000 1.0 -0.38636364 0.38636364 0.00000000 1.0 -0.40909091 0.40909091 0.00000000 1.0 -0.43181818 0.43181818 0.00000000 1.0 -0.45454545 0.45454545 0.00000000 1.0 -0.47727273 0.47727273 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49389028 0.50610972 0.00000000 1.0 -0.48778055 0.51221945 0.00000000 1.0 -0.48167083 0.51832917 0.00000000 1.0 -0.47556111 0.52443889 0.00000000 1.0 -0.46945138 0.53054862 0.00000000 1.0 -0.46334166 0.53665834 0.00000000 1.0 -0.45723194 0.54276806 0.00000000 1.0 -0.45112221 0.54887779 0.00000000 1.0 -0.44501249 0.55498751 0.00000000 1.0 -0.43890277 0.56109723 0.00000000 1.0 -0.43279304 0.56720696 0.00000000 1.0 -0.42668332 0.57331668 0.00000000 1.0 -0.42057360 0.57942640 0.00000000 1.0 -0.41446387 0.58553613 0.00000000 1.0 -0.40835415 0.59164585 0.00000000 1.0 -0.40224443 0.59775557 0.00000000 1.0 -0.39613470 0.60386530 0.00000000 1.0 -0.39002498 0.60997502 0.00000000 1.0 -0.38391526 0.61608474 0.00000000 1.0 -0.37780553 0.62219447 0.00000000 1.0 -0.37169581 0.62830419 0.00000000 1.0 -0.36558609 0.63441391 0.00000000 1.0 -0.35947636 0.64052364 0.00000000 1.0 -0.35336664 0.64663336 0.00000000 1.0 -0.34725692 0.65274308 0.00000000 1.0 -0.34114719 0.65885281 0.00000000 1.0 -0.33503747 0.66496253 0.00000000 1.0 -0.32892775 0.67107225 0.00000000 1.0 -0.32281802 0.67718198 0.00000000 1.0 -0.31670830 0.68329170 0.00000000 1.0 -0.31059858 0.68940142 0.00000000 1.0 -0.30448886 0.69551114 0.00000000 1.0 -0.29837913 0.70162087 0.00000000 1.0 -0.29226941 0.70773059 0.00000000 1.0 -0.28615969 0.71384031 0.00000000 1.0 -0.28004996 0.71995004 0.00000000 1.0 -0.27394024 0.72605976 0.00000000 1.0 -0.26783052 0.73216948 0.00000000 1.0 -0.26783052 0.73216948 0.00000000 1.0 -0.26783052 0.73216948 0.03125000 1.0 -0.26783052 0.73216948 0.06250000 1.0 -0.26783052 0.73216948 0.09375000 1.0 -0.26783052 0.73216948 0.12500000 1.0 -0.26783052 0.73216948 0.15625000 1.0 -0.26783052 0.73216948 0.18750000 1.0 -0.26783052 0.73216948 0.21875000 1.0 -0.26783052 0.73216948 0.25000000 1.0 -0.26783052 0.73216948 0.28125000 1.0 -0.26783052 0.73216948 0.31250000 1.0 -0.26783052 0.73216948 0.34375000 1.0 -0.26783052 0.73216948 0.37500000 1.0 -0.26783052 0.73216948 0.40625000 1.0 -0.26783052 0.73216948 0.43750000 1.0 -0.26783052 0.73216948 0.46875000 1.0 -0.26783052 0.73216948 0.50000000 1.0 -0.26783052 0.73216948 0.50000000 1.0 -0.27394024 0.72605976 0.50000000 1.0 -0.28004996 0.71995004 0.50000000 1.0 -0.28615969 0.71384031 0.50000000 1.0 -0.29226941 0.70773059 0.50000000 1.0 -0.29837913 0.70162087 0.50000000 1.0 -0.30448886 0.69551114 0.50000000 1.0 -0.31059858 0.68940142 0.50000000 1.0 -0.31670830 0.68329170 0.50000000 1.0 -0.32281802 0.67718198 0.50000000 1.0 -0.32892775 0.67107225 0.50000000 1.0 -0.33503747 0.66496253 0.50000000 1.0 -0.34114719 0.65885281 0.50000000 1.0 -0.34725692 0.65274308 0.50000000 1.0 -0.35336664 0.64663336 0.50000000 1.0 -0.35947636 0.64052364 0.50000000 1.0 -0.36558609 0.63441391 0.50000000 1.0 -0.37169581 0.62830419 0.50000000 1.0 -0.37780553 0.62219447 0.50000000 1.0 -0.38391526 0.61608474 0.50000000 1.0 -0.39002498 0.60997502 0.50000000 1.0 -0.39613470 0.60386530 0.50000000 1.0 -0.40224443 0.59775557 0.50000000 1.0 -0.40835415 0.59164585 0.50000000 1.0 -0.41446387 0.58553613 0.50000000 1.0 -0.42057360 0.57942640 0.50000000 1.0 -0.42668332 0.57331668 0.50000000 1.0 -0.43279304 0.56720696 0.50000000 1.0 -0.43890277 0.56109723 0.50000000 1.0 -0.44501249 0.55498751 0.50000000 1.0 -0.45112221 0.54887779 0.50000000 1.0 -0.45723194 0.54276806 0.50000000 1.0 -0.46334166 0.53665834 0.50000000 1.0 -0.46945138 0.53054862 0.50000000 1.0 -0.47556111 0.52443889 0.50000000 1.0 -0.48167083 0.51832917 0.50000000 1.0 -0.48778055 0.51221945 0.50000000 1.0 -0.49389028 0.50610972 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46875000 1.0 -0.50000000 0.50000000 0.43750000 1.0 -0.50000000 0.50000000 0.40625000 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.34375000 1.0 -0.50000000 0.50000000 0.31250000 1.0 -0.50000000 0.50000000 0.28125000 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.21875000 1.0 -0.50000000 0.50000000 0.18750000 1.0 -0.50000000 0.50000000 0.15625000 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.09375000 1.0 -0.50000000 0.50000000 0.06250000 1.0 -0.50000000 0.50000000 0.03125000 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.02272727 0.02272727 0.50000000 1.0 -0.04545455 0.04545455 0.50000000 1.0 -0.06818182 0.06818182 0.50000000 1.0 -0.09090909 0.09090909 0.50000000 1.0 -0.11363636 0.11363636 0.50000000 1.0 -0.13636364 0.13636364 0.50000000 1.0 -0.15909091 0.15909091 0.50000000 1.0 -0.18181818 0.18181818 0.50000000 1.0 -0.20454545 0.20454545 0.50000000 1.0 -0.22727273 0.22727273 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27272727 0.27272727 0.50000000 1.0 -0.29545455 0.29545455 0.50000000 1.0 -0.31818182 0.31818182 0.50000000 1.0 -0.34090909 0.34090909 0.50000000 1.0 -0.36363636 0.36363636 0.50000000 1.0 -0.38636364 0.38636364 0.50000000 1.0 -0.40909091 0.40909091 0.50000000 1.0 -0.43181818 0.43181818 0.50000000 1.0 -0.45454545 0.45454545 0.50000000 1.0 -0.47727273 0.47727273 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0