! Pwscf input file created with pymatgen.py ! Compound: CuP2 &control calculation = 'bands' prefix = 'CuP2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0825900209307004 celldm(2) = 1.2068326987495577 celldm(3) = 1.5652431198990304 celldm(4) = 0.3849454436291009 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 237.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 254 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.08695652 1.0 0.00000000 0.00000000 0.10869565 1.0 0.00000000 0.00000000 0.13043478 1.0 0.00000000 0.00000000 0.15217391 1.0 0.00000000 0.00000000 0.17391304 1.0 0.00000000 0.00000000 0.19565217 1.0 0.00000000 0.00000000 0.21739130 1.0 0.00000000 0.00000000 0.23913043 1.0 0.00000000 0.00000000 0.26086957 1.0 0.00000000 0.00000000 0.28260870 1.0 0.00000000 0.00000000 0.30434783 1.0 0.00000000 0.00000000 0.32608696 1.0 0.00000000 0.00000000 0.34782609 1.0 0.00000000 0.00000000 0.36956522 1.0 0.00000000 0.00000000 0.39130435 1.0 0.00000000 0.00000000 0.41304348 1.0 0.00000000 0.00000000 0.43478261 1.0 0.00000000 0.00000000 0.45652174 1.0 0.00000000 0.00000000 0.47826087 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01794628 0.50896001 1.0 0.00000000 0.03589256 0.51792002 1.0 0.00000000 0.05383885 0.52688002 1.0 0.00000000 0.07178513 0.53584003 1.0 0.00000000 0.08973141 0.54480004 1.0 0.00000000 0.10767769 0.55376005 1.0 0.00000000 0.12562398 0.56272006 1.0 0.00000000 0.14357026 0.57168007 1.0 0.00000000 0.16151654 0.58064007 1.0 0.00000000 0.17946282 0.58960008 1.0 0.00000000 0.19740910 0.59856009 1.0 0.00000000 0.21535539 0.60752010 1.0 0.00000000 0.23330167 0.61648011 1.0 0.00000000 0.25124795 0.62544012 1.0 0.00000000 0.26919423 0.63440012 1.0 0.00000000 0.28714051 0.64336013 1.0 0.00000000 0.30508680 0.65232014 1.0 0.00000000 0.32303308 0.66128015 1.0 0.00000000 0.34097936 0.67024016 1.0 0.00000000 0.35892564 0.67920017 1.0 0.00000000 0.37687193 0.68816017 1.0 0.00000000 0.39481821 0.69712018 1.0 0.00000000 0.41276449 0.70608019 1.0 0.00000000 0.41276449 0.70608019 1.0 0.00000000 0.41947491 0.69022787 1.0 0.00000000 0.42618534 0.67437555 1.0 0.00000000 0.43289576 0.65852322 1.0 0.00000000 0.43960618 0.64267090 1.0 0.00000000 0.44631661 0.62681858 1.0 0.00000000 0.45302703 0.61096626 1.0 0.00000000 0.45973746 0.59511393 1.0 0.00000000 0.46644788 0.57926161 1.0 0.00000000 0.47315830 0.56340929 1.0 0.00000000 0.47986873 0.54755697 1.0 0.00000000 0.48657915 0.53170464 1.0 0.00000000 0.49328958 0.51585232 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01515152 0.50000000 0.50000000 1.0 0.03030303 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.06060606 0.50000000 0.50000000 1.0 0.07575758 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.10606061 0.50000000 0.50000000 1.0 0.12121212 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.15151515 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.19696970 0.50000000 0.50000000 1.0 0.21212121 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.24242424 0.50000000 0.50000000 1.0 0.25757576 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.28787879 0.50000000 0.50000000 1.0 0.30303030 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.34848485 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.37878788 0.50000000 0.50000000 1.0 0.39393939 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.42424242 0.50000000 0.50000000 1.0 0.43939394 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.46969697 0.50000000 0.50000000 1.0 0.48484848 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50671042 0.48414768 1.0 0.50000000 0.51342085 0.46829536 1.0 0.50000000 0.52013127 0.45244303 1.0 0.50000000 0.52684170 0.43659071 1.0 0.50000000 0.53355212 0.42073839 1.0 0.50000000 0.54026254 0.40488607 1.0 0.50000000 0.54697297 0.38903374 1.0 0.50000000 0.55368339 0.37318142 1.0 0.50000000 0.56039382 0.35732910 1.0 0.50000000 0.56710424 0.34147678 1.0 0.50000000 0.57381466 0.32562445 1.0 0.50000000 0.58052509 0.30977213 1.0 0.50000000 0.58723551 0.29391981 1.0 0.50000000 0.58723551 0.29391981 1.0 0.50000000 0.58052509 0.27131059 1.0 0.50000000 0.57381466 0.24870138 1.0 0.50000000 0.56710424 0.22609216 1.0 0.50000000 0.56039382 0.20348295 1.0 0.50000000 0.55368339 0.18087373 1.0 0.50000000 0.54697297 0.15826451 1.0 0.50000000 0.54026254 0.13565530 1.0 0.50000000 0.53355212 0.11304608 1.0 0.50000000 0.52684170 0.09043686 1.0 0.50000000 0.52013127 0.06782765 1.0 0.50000000 0.51342085 0.04521843 1.0 0.50000000 0.50671042 0.02260922 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.48484848 0.50000000 -0.00000000 1.0 0.46969697 0.50000000 -0.00000000 1.0 0.45454545 0.50000000 -0.00000000 1.0 0.43939394 0.50000000 -0.00000000 1.0 0.42424242 0.50000000 -0.00000000 1.0 0.40909091 0.50000000 -0.00000000 1.0 0.39393939 0.50000000 -0.00000000 1.0 0.37878788 0.50000000 -0.00000000 1.0 0.36363636 0.50000000 -0.00000000 1.0 0.34848485 0.50000000 -0.00000000 1.0 0.33333333 0.50000000 -0.00000000 1.0 0.31818182 0.50000000 -0.00000000 1.0 0.30303030 0.50000000 -0.00000000 1.0 0.28787879 0.50000000 -0.00000000 1.0 0.27272727 0.50000000 -0.00000000 1.0 0.25757576 0.50000000 -0.00000000 1.0 0.24242424 0.50000000 -0.00000000 1.0 0.22727273 0.50000000 -0.00000000 1.0 0.21212121 0.50000000 -0.00000000 1.0 0.19696970 0.50000000 -0.00000000 1.0 0.18181818 0.50000000 -0.00000000 1.0 0.16666667 0.50000000 -0.00000000 1.0 0.15151515 0.50000000 -0.00000000 1.0 0.13636364 0.50000000 -0.00000000 1.0 0.12121212 0.50000000 -0.00000000 1.0 0.10606061 0.50000000 -0.00000000 1.0 0.09090909 0.50000000 -0.00000000 1.0 0.07575758 0.50000000 -0.00000000 1.0 0.06060606 0.50000000 -0.00000000 1.0 0.04545455 0.50000000 -0.00000000 1.0 0.03030303 0.50000000 -0.00000000 1.0 0.01515152 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50671042 0.02260922 1.0 0.00000000 0.51342085 0.04521843 1.0 0.00000000 0.52013127 0.06782765 1.0 0.00000000 0.52684170 0.09043686 1.0 0.00000000 0.53355212 0.11304608 1.0 0.00000000 0.54026254 0.13565530 1.0 0.00000000 0.54697297 0.15826451 1.0 0.00000000 0.55368339 0.18087373 1.0 0.00000000 0.56039382 0.20348295 1.0 0.00000000 0.56710424 0.22609216 1.0 0.00000000 0.57381466 0.24870138 1.0 0.00000000 0.58052509 0.27131059 1.0 0.00000000 0.58723551 0.29391981 1.0 0.50000000 0.41276449 0.70608019 1.0 0.50000000 0.39481821 0.69712018 1.0 0.50000000 0.37687193 0.68816017 1.0 0.50000000 0.35892564 0.67920017 1.0 0.50000000 0.34097936 0.67024016 1.0 0.50000000 0.32303308 0.66128015 1.0 0.50000000 0.30508680 0.65232014 1.0 0.50000000 0.28714051 0.64336013 1.0 0.50000000 0.26919423 0.63440012 1.0 0.50000000 0.25124795 0.62544012 1.0 0.50000000 0.23330167 0.61648011 1.0 0.50000000 0.21535539 0.60752010 1.0 0.50000000 0.19740910 0.59856009 1.0 0.50000000 0.17946282 0.58960008 1.0 0.50000000 0.16151654 0.58064007 1.0 0.50000000 0.14357026 0.57168007 1.0 0.50000000 0.12562398 0.56272006 1.0 0.50000000 0.10767769 0.55376005 1.0 0.50000000 0.08973141 0.54480004 1.0 0.50000000 0.07178513 0.53584003 1.0 0.50000000 0.05383885 0.52688002 1.0 0.50000000 0.03589256 0.51792002 1.0 0.50000000 0.01794628 0.50896001 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47826087 1.0 0.50000000 0.00000000 0.45652174 1.0 0.50000000 0.00000000 0.43478261 1.0 0.50000000 0.00000000 0.41304348 1.0 0.50000000 0.00000000 0.39130435 1.0 0.50000000 0.00000000 0.36956522 1.0 0.50000000 0.00000000 0.34782609 1.0 0.50000000 0.00000000 0.32608696 1.0 0.50000000 0.00000000 0.30434783 1.0 0.50000000 0.00000000 0.28260870 1.0 0.50000000 0.00000000 0.26086957 1.0 0.50000000 0.00000000 0.23913043 1.0 0.50000000 0.00000000 0.21739130 1.0 0.50000000 0.00000000 0.19565217 1.0 0.50000000 0.00000000 0.17391304 1.0 0.50000000 0.00000000 0.15217391 1.0 0.50000000 0.00000000 0.13043478 1.0 0.50000000 0.00000000 0.10869565 1.0 0.50000000 0.00000000 0.08695652 1.0 0.50000000 0.00000000 0.06521739 1.0 0.50000000 0.00000000 0.04347826 1.0 0.50000000 0.00000000 0.02173913 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01515152 0.00000000 0.50000000 1.0 0.03030303 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06060606 0.00000000 0.50000000 1.0 0.07575758 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.10606061 0.00000000 0.50000000 1.0 0.12121212 0.00000000 0.50000000 1.0 0.13636364 0.00000000 0.50000000 1.0 0.15151515 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.19696970 0.00000000 0.50000000 1.0 0.21212121 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.24242424 0.00000000 0.50000000 1.0 0.25757576 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.28787879 0.00000000 0.50000000 1.0 0.30303030 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.34848485 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.37878788 0.00000000 0.50000000 1.0 0.39393939 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.42424242 0.00000000 0.50000000 1.0 0.43939394 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.46969697 0.00000000 0.50000000 1.0 0.48484848 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0