! Pwscf input file created with ciftopw.py ! Compound: Zr2InCu2 &control calculation = 'bands' prefix = 'Zr2InCu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6315384216515003 celldm(2) = 1.0000000000000000 celldm(3) = 0.4741249046925903 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 237.00000000 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 In 114.8180 In.rel-pbe-dn-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 297 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02272727 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.06818182 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.11363636 0.00000000 1.0 0.00000000 0.13636364 0.00000000 1.0 0.00000000 0.15909091 0.00000000 1.0 0.00000000 0.18181818 0.00000000 1.0 0.00000000 0.20454545 0.00000000 1.0 0.00000000 0.22727273 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.27272727 0.00000000 1.0 0.00000000 0.29545455 0.00000000 1.0 0.00000000 0.31818182 0.00000000 1.0 0.00000000 0.34090909 0.00000000 1.0 0.00000000 0.36363636 0.00000000 1.0 0.00000000 0.38636364 0.00000000 1.0 0.00000000 0.40909091 0.00000000 1.0 0.00000000 0.43181818 0.00000000 1.0 0.00000000 0.45454545 0.00000000 1.0 0.00000000 0.47727273 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02272727 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.06818182 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.11363636 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.15909091 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.20454545 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.29545455 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.34090909 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.38636364 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.43181818 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.47727273 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48387097 0.48387097 0.00000000 1.0 0.46774194 0.46774194 0.00000000 1.0 0.45161290 0.45161290 0.00000000 1.0 0.43548387 0.43548387 0.00000000 1.0 0.41935484 0.41935484 0.00000000 1.0 0.40322581 0.40322581 0.00000000 1.0 0.38709677 0.38709677 0.00000000 1.0 0.37096774 0.37096774 0.00000000 1.0 0.35483871 0.35483871 0.00000000 1.0 0.33870968 0.33870968 0.00000000 1.0 0.32258065 0.32258065 0.00000000 1.0 0.30645161 0.30645161 0.00000000 1.0 0.29032258 0.29032258 0.00000000 1.0 0.27419355 0.27419355 0.00000000 1.0 0.25806452 0.25806452 0.00000000 1.0 0.24193548 0.24193548 0.00000000 1.0 0.22580645 0.22580645 0.00000000 1.0 0.20967742 0.20967742 0.00000000 1.0 0.19354839 0.19354839 0.00000000 1.0 0.17741935 0.17741935 0.00000000 1.0 0.16129032 0.16129032 0.00000000 1.0 0.14516129 0.14516129 0.00000000 1.0 0.12903226 0.12903226 0.00000000 1.0 0.11290323 0.11290323 0.00000000 1.0 0.09677419 0.09677419 0.00000000 1.0 0.08064516 0.08064516 0.00000000 1.0 0.06451613 0.06451613 0.00000000 1.0 0.04838710 0.04838710 0.00000000 1.0 0.03225806 0.03225806 0.00000000 1.0 0.01612903 0.01612903 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01086957 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.03260870 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 0.00000000 0.05434783 1.0 0.00000000 0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.07608696 1.0 0.00000000 0.00000000 0.08695652 1.0 0.00000000 0.00000000 0.09782609 1.0 0.00000000 0.00000000 0.10869565 1.0 0.00000000 0.00000000 0.11956522 1.0 0.00000000 0.00000000 0.13043478 1.0 0.00000000 0.00000000 0.14130435 1.0 0.00000000 0.00000000 0.15217391 1.0 0.00000000 0.00000000 0.16304348 1.0 0.00000000 0.00000000 0.17391304 1.0 0.00000000 0.00000000 0.18478261 1.0 0.00000000 0.00000000 0.19565217 1.0 0.00000000 0.00000000 0.20652174 1.0 0.00000000 0.00000000 0.21739130 1.0 0.00000000 0.00000000 0.22826087 1.0 0.00000000 0.00000000 0.23913043 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26086957 1.0 0.00000000 0.00000000 0.27173913 1.0 0.00000000 0.00000000 0.28260870 1.0 0.00000000 0.00000000 0.29347826 1.0 0.00000000 0.00000000 0.30434783 1.0 0.00000000 0.00000000 0.31521739 1.0 0.00000000 0.00000000 0.32608696 1.0 0.00000000 0.00000000 0.33695652 1.0 0.00000000 0.00000000 0.34782609 1.0 0.00000000 0.00000000 0.35869565 1.0 0.00000000 0.00000000 0.36956522 1.0 0.00000000 0.00000000 0.38043478 1.0 0.00000000 0.00000000 0.39130435 1.0 0.00000000 0.00000000 0.40217391 1.0 0.00000000 0.00000000 0.41304348 1.0 0.00000000 0.00000000 0.42391304 1.0 0.00000000 0.00000000 0.43478261 1.0 0.00000000 0.00000000 0.44565217 1.0 0.00000000 0.00000000 0.45652174 1.0 0.00000000 0.00000000 0.46739130 1.0 0.00000000 0.00000000 0.47826087 1.0 0.00000000 0.00000000 0.48913043 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02272727 0.50000000 1.0 0.00000000 0.04545455 0.50000000 1.0 0.00000000 0.06818182 0.50000000 1.0 0.00000000 0.09090909 0.50000000 1.0 0.00000000 0.11363636 0.50000000 1.0 0.00000000 0.13636364 0.50000000 1.0 0.00000000 0.15909091 0.50000000 1.0 0.00000000 0.18181818 0.50000000 1.0 0.00000000 0.20454545 0.50000000 1.0 0.00000000 0.22727273 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.27272727 0.50000000 1.0 0.00000000 0.29545455 0.50000000 1.0 0.00000000 0.31818182 0.50000000 1.0 0.00000000 0.34090909 0.50000000 1.0 0.00000000 0.36363636 0.50000000 1.0 0.00000000 0.38636364 0.50000000 1.0 0.00000000 0.40909091 0.50000000 1.0 0.00000000 0.43181818 0.50000000 1.0 0.00000000 0.45454545 0.50000000 1.0 0.00000000 0.47727273 0.50000000 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 0.48387097 0.48387097 0.50000000 1.0 0.46774194 0.46774194 0.50000000 1.0 0.45161290 0.45161290 0.50000000 1.0 0.43548387 0.43548387 0.50000000 1.0 0.41935484 0.41935484 0.50000000 1.0 0.40322581 0.40322581 0.50000000 1.0 0.38709677 0.38709677 0.50000000 1.0 0.37096774 0.37096774 0.50000000 1.0 0.35483871 0.35483871 0.50000000 1.0 0.33870968 0.33870968 0.50000000 1.0 0.32258065 0.32258065 0.50000000 1.0 0.30645161 0.30645161 0.50000000 1.0 0.29032258 0.29032258 0.50000000 1.0 0.27419355 0.27419355 0.50000000 1.0 0.25806452 0.25806452 0.50000000 1.0 0.24193548 0.24193548 0.50000000 1.0 0.22580645 0.22580645 0.50000000 1.0 0.20967742 0.20967742 0.50000000 1.0 0.19354839 0.19354839 0.50000000 1.0 0.17741935 0.17741935 0.50000000 1.0 0.16129032 0.16129032 0.50000000 1.0 0.14516129 0.14516129 0.50000000 1.0 0.12903226 0.12903226 0.50000000 1.0 0.11290323 0.11290323 0.50000000 1.0 0.09677419 0.09677419 0.50000000 1.0 0.08064516 0.08064516 0.50000000 1.0 0.06451613 0.06451613 0.50000000 1.0 0.04838710 0.04838710 0.50000000 1.0 0.03225806 0.03225806 0.50000000 1.0 0.01612903 0.01612903 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01086957 1.0 0.00000000 0.50000000 0.02173913 1.0 0.00000000 0.50000000 0.03260870 1.0 0.00000000 0.50000000 0.04347826 1.0 0.00000000 0.50000000 0.05434783 1.0 0.00000000 0.50000000 0.06521739 1.0 0.00000000 0.50000000 0.07608696 1.0 0.00000000 0.50000000 0.08695652 1.0 0.00000000 0.50000000 0.09782609 1.0 0.00000000 0.50000000 0.10869565 1.0 0.00000000 0.50000000 0.11956522 1.0 0.00000000 0.50000000 0.13043478 1.0 0.00000000 0.50000000 0.14130435 1.0 0.00000000 0.50000000 0.15217391 1.0 0.00000000 0.50000000 0.16304348 1.0 0.00000000 0.50000000 0.17391304 1.0 0.00000000 0.50000000 0.18478261 1.0 0.00000000 0.50000000 0.19565217 1.0 0.00000000 0.50000000 0.20652174 1.0 0.00000000 0.50000000 0.21739130 1.0 0.00000000 0.50000000 0.22826087 1.0 0.00000000 0.50000000 0.23913043 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26086957 1.0 0.00000000 0.50000000 0.27173913 1.0 0.00000000 0.50000000 0.28260870 1.0 0.00000000 0.50000000 0.29347826 1.0 0.00000000 0.50000000 0.30434783 1.0 0.00000000 0.50000000 0.31521739 1.0 0.00000000 0.50000000 0.32608696 1.0 0.00000000 0.50000000 0.33695652 1.0 0.00000000 0.50000000 0.34782609 1.0 0.00000000 0.50000000 0.35869565 1.0 0.00000000 0.50000000 0.36956522 1.0 0.00000000 0.50000000 0.38043478 1.0 0.00000000 0.50000000 0.39130435 1.0 0.00000000 0.50000000 0.40217391 1.0 0.00000000 0.50000000 0.41304348 1.0 0.00000000 0.50000000 0.42391304 1.0 0.00000000 0.50000000 0.43478261 1.0 0.00000000 0.50000000 0.44565217 1.0 0.00000000 0.50000000 0.45652174 1.0 0.00000000 0.50000000 0.46739130 1.0 0.00000000 0.50000000 0.47826087 1.0 0.00000000 0.50000000 0.48913043 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.01086957 1.0 0.50000000 0.50000000 0.02173913 1.0 0.50000000 0.50000000 0.03260870 1.0 0.50000000 0.50000000 0.04347826 1.0 0.50000000 0.50000000 0.05434783 1.0 0.50000000 0.50000000 0.06521739 1.0 0.50000000 0.50000000 0.07608696 1.0 0.50000000 0.50000000 0.08695652 1.0 0.50000000 0.50000000 0.09782609 1.0 0.50000000 0.50000000 0.10869565 1.0 0.50000000 0.50000000 0.11956522 1.0 0.50000000 0.50000000 0.13043478 1.0 0.50000000 0.50000000 0.14130435 1.0 0.50000000 0.50000000 0.15217391 1.0 0.50000000 0.50000000 0.16304348 1.0 0.50000000 0.50000000 0.17391304 1.0 0.50000000 0.50000000 0.18478261 1.0 0.50000000 0.50000000 0.19565217 1.0 0.50000000 0.50000000 0.20652174 1.0 0.50000000 0.50000000 0.21739130 1.0 0.50000000 0.50000000 0.22826087 1.0 0.50000000 0.50000000 0.23913043 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.26086957 1.0 0.50000000 0.50000000 0.27173913 1.0 0.50000000 0.50000000 0.28260870 1.0 0.50000000 0.50000000 0.29347826 1.0 0.50000000 0.50000000 0.30434783 1.0 0.50000000 0.50000000 0.31521739 1.0 0.50000000 0.50000000 0.32608696 1.0 0.50000000 0.50000000 0.33695652 1.0 0.50000000 0.50000000 0.34782609 1.0 0.50000000 0.50000000 0.35869565 1.0 0.50000000 0.50000000 0.36956522 1.0 0.50000000 0.50000000 0.38043478 1.0 0.50000000 0.50000000 0.39130435 1.0 0.50000000 0.50000000 0.40217391 1.0 0.50000000 0.50000000 0.41304348 1.0 0.50000000 0.50000000 0.42391304 1.0 0.50000000 0.50000000 0.43478261 1.0 0.50000000 0.50000000 0.44565217 1.0 0.50000000 0.50000000 0.45652174 1.0 0.50000000 0.50000000 0.46739130 1.0 0.50000000 0.50000000 0.47826087 1.0 0.50000000 0.50000000 0.48913043 1.0 0.50000000 0.50000000 0.50000000 1.0