! Pwscf input file created with ciftopw.py ! Compound: Zr2Si4Cu &control calculation = 'bands' prefix = 'Zr2Si4Cu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 31.2917699726900906 celldm(2) = 1.0000000000000000 celldm(3) = 0.2222974721973197 celldm(4) = 0.0000000000000001 celldm(5) = -0.0000000000000004 celldm(6) = -0.9749821851578796 nat = 14 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 384 0.00000000 0.00000000 0.00000000 1.0 0.00588760 0.00588760 0.00000000 1.0 0.01177520 0.01177520 0.00000000 1.0 0.01766280 0.01766280 0.00000000 1.0 0.02355040 0.02355040 0.00000000 1.0 0.02943800 0.02943800 0.00000000 1.0 0.03532561 0.03532561 0.00000000 1.0 0.04121321 0.04121321 0.00000000 1.0 0.04710081 0.04710081 0.00000000 1.0 0.05298841 0.05298841 0.00000000 1.0 0.05887601 0.05887601 0.00000000 1.0 0.06476361 0.06476361 0.00000000 1.0 0.07065121 0.07065121 0.00000000 1.0 0.07653881 0.07653881 0.00000000 1.0 0.08242641 0.08242641 0.00000000 1.0 0.08831401 0.08831401 0.00000000 1.0 0.09420162 0.09420162 0.00000000 1.0 0.10008922 0.10008922 0.00000000 1.0 0.10597682 0.10597682 0.00000000 1.0 0.11186442 0.11186442 0.00000000 1.0 0.11775202 0.11775202 0.00000000 1.0 0.12363962 0.12363962 0.00000000 1.0 0.12952722 0.12952722 0.00000000 1.0 0.13541482 0.13541482 0.00000000 1.0 0.14130242 0.14130242 0.00000000 1.0 0.14719002 0.14719002 0.00000000 1.0 0.15307762 0.15307762 0.00000000 1.0 0.15896523 0.15896523 0.00000000 1.0 0.16485283 0.16485283 0.00000000 1.0 0.17074043 0.17074043 0.00000000 1.0 0.17662803 0.17662803 0.00000000 1.0 0.18251563 0.18251563 0.00000000 1.0 0.18840323 0.18840323 0.00000000 1.0 0.19429083 0.19429083 0.00000000 1.0 0.20017843 0.20017843 0.00000000 1.0 0.20606603 0.20606603 0.00000000 1.0 0.21195363 0.21195363 0.00000000 1.0 0.21784123 0.21784123 0.00000000 1.0 0.22372884 0.22372884 0.00000000 1.0 0.22961644 0.22961644 0.00000000 1.0 0.23550404 0.23550404 0.00000000 1.0 0.24139164 0.24139164 0.00000000 1.0 0.24727924 0.24727924 0.00000000 1.0 0.25316684 0.25316684 0.00000000 1.0 0.25316684 0.25316684 0.00000000 1.0 0.20253347 0.30253347 0.00000000 1.0 0.15190010 0.35190010 0.00000000 1.0 0.10126674 0.40126674 0.00000000 1.0 0.05063337 0.45063337 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01162791 1.0 -0.00000000 0.50000000 0.02325581 1.0 -0.00000000 0.50000000 0.03488372 1.0 -0.00000000 0.50000000 0.04651163 1.0 -0.00000000 0.50000000 0.05813953 1.0 0.00000000 0.50000000 0.06976744 1.0 0.00000000 0.50000000 0.08139535 1.0 0.00000000 0.50000000 0.09302326 1.0 0.00000000 0.50000000 0.10465116 1.0 -0.00000000 0.50000000 0.11627907 1.0 -0.00000000 0.50000000 0.12790698 1.0 -0.00000000 0.50000000 0.13953488 1.0 -0.00000000 0.50000000 0.15116279 1.0 -0.00000000 0.50000000 0.16279070 1.0 -0.00000000 0.50000000 0.17441860 1.0 -0.00000000 0.50000000 0.18604651 1.0 0.00000000 0.50000000 0.19767442 1.0 0.00000000 0.50000000 0.20930233 1.0 0.00000000 0.50000000 0.22093023 1.0 -0.00000000 0.50000000 0.23255814 1.0 -0.00000000 0.50000000 0.24418605 1.0 -0.00000000 0.50000000 0.25581395 1.0 -0.00000000 0.50000000 0.26744186 1.0 -0.00000000 0.50000000 0.27906977 1.0 -0.00000000 0.50000000 0.29069767 1.0 -0.00000000 0.50000000 0.30232558 1.0 0.00000000 0.50000000 0.31395349 1.0 0.00000000 0.50000000 0.32558140 1.0 0.00000000 0.50000000 0.33720930 1.0 -0.00000000 0.50000000 0.34883721 1.0 -0.00000000 0.50000000 0.36046512 1.0 -0.00000000 0.50000000 0.37209302 1.0 -0.00000000 0.50000000 0.38372093 1.0 -0.00000000 0.50000000 0.39534884 1.0 -0.00000000 0.50000000 0.40697674 1.0 -0.00000000 0.50000000 0.41860465 1.0 -0.00000000 0.50000000 0.43023256 1.0 0.00000000 0.50000000 0.44186047 1.0 0.00000000 0.50000000 0.45348837 1.0 0.00000000 0.50000000 0.46511628 1.0 0.00000000 0.50000000 0.47674419 1.0 0.00000000 0.50000000 0.48837209 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.05063337 0.45063337 0.50000000 1.0 0.10126674 0.40126674 0.50000000 1.0 0.15190010 0.35190010 0.50000000 1.0 0.20253347 0.30253347 0.50000000 1.0 0.25316684 0.25316684 0.50000000 1.0 0.25316684 0.25316684 0.50000000 1.0 0.24727924 0.24727924 0.50000000 1.0 0.24139164 0.24139164 0.50000000 1.0 0.23550404 0.23550404 0.50000000 1.0 0.22961644 0.22961644 0.50000000 1.0 0.22372884 0.22372884 0.50000000 1.0 0.21784123 0.21784123 0.50000000 1.0 0.21195363 0.21195363 0.50000000 1.0 0.20606603 0.20606603 0.50000000 1.0 0.20017843 0.20017843 0.50000000 1.0 0.19429083 0.19429083 0.50000000 1.0 0.18840323 0.18840323 0.50000000 1.0 0.18251563 0.18251563 0.50000000 1.0 0.17662803 0.17662803 0.50000000 1.0 0.17074043 0.17074043 0.50000000 1.0 0.16485283 0.16485283 0.50000000 1.0 0.15896523 0.15896523 0.50000000 1.0 0.15307762 0.15307762 0.50000000 1.0 0.14719002 0.14719002 0.50000000 1.0 0.14130242 0.14130242 0.50000000 1.0 0.13541482 0.13541482 0.50000000 1.0 0.12952722 0.12952722 0.50000000 1.0 0.12363962 0.12363962 0.50000000 1.0 0.11775202 0.11775202 0.50000000 1.0 0.11186442 0.11186442 0.50000000 1.0 0.10597682 0.10597682 0.50000000 1.0 0.10008922 0.10008922 0.50000000 1.0 0.09420162 0.09420162 0.50000000 1.0 0.08831401 0.08831401 0.50000000 1.0 0.08242641 0.08242641 0.50000000 1.0 0.07653881 0.07653881 0.50000000 1.0 0.07065121 0.07065121 0.50000000 1.0 0.06476361 0.06476361 0.50000000 1.0 0.05887601 0.05887601 0.50000000 1.0 0.05298841 0.05298841 0.50000000 1.0 0.04710081 0.04710081 0.50000000 1.0 0.04121321 0.04121321 0.50000000 1.0 0.03532561 0.03532561 0.50000000 1.0 0.02943800 0.02943800 0.50000000 1.0 0.02355040 0.02355040 0.50000000 1.0 0.01766280 0.01766280 0.50000000 1.0 0.01177520 0.01177520 0.50000000 1.0 0.00588760 0.00588760 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.48837209 1.0 -0.00000000 0.00000000 0.47674419 1.0 0.00000000 0.00000000 0.46511628 1.0 -0.00000000 0.00000000 0.45348837 1.0 -0.00000000 0.00000000 0.44186047 1.0 -0.00000000 0.00000000 0.43023256 1.0 0.00000000 0.00000000 0.41860465 1.0 -0.00000000 0.00000000 0.40697674 1.0 -0.00000000 0.00000000 0.39534884 1.0 -0.00000000 0.00000000 0.38372093 1.0 -0.00000000 0.00000000 0.37209302 1.0 0.00000000 0.00000000 0.36046512 1.0 -0.00000000 0.00000000 0.34883721 1.0 0.00000000 0.00000000 0.33720930 1.0 -0.00000000 0.00000000 0.32558140 1.0 -0.00000000 0.00000000 0.31395349 1.0 -0.00000000 0.00000000 0.30232558 1.0 -0.00000000 0.00000000 0.29069767 1.0 -0.00000000 0.00000000 0.27906977 1.0 0.00000000 0.00000000 0.26744186 1.0 0.00000000 0.00000000 0.25581395 1.0 -0.00000000 0.00000000 0.24418605 1.0 0.00000000 0.00000000 0.23255814 1.0 -0.00000000 0.00000000 0.22093023 1.0 0.00000000 0.00000000 0.20930233 1.0 -0.00000000 0.00000000 0.19767442 1.0 0.00000000 0.00000000 0.18604651 1.0 0.00000000 0.00000000 0.17441860 1.0 0.00000000 0.00000000 0.16279070 1.0 -0.00000000 0.00000000 0.15116279 1.0 0.00000000 0.00000000 0.13953488 1.0 0.00000000 0.00000000 0.12790698 1.0 0.00000000 0.00000000 0.11627907 1.0 0.00000000 0.00000000 0.10465116 1.0 0.00000000 0.00000000 0.09302326 1.0 -0.00000000 0.00000000 0.08139535 1.0 -0.00000000 0.00000000 0.06976744 1.0 0.00000000 -0.00000000 0.05813953 1.0 0.00000000 0.00000000 0.04651163 1.0 -0.00000000 0.00000000 0.03488372 1.0 -0.00000000 0.00000000 0.02325581 1.0 0.00000000 -0.00000000 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.05000000 0.05000000 0.00000000 1.0 -0.10000000 0.10000000 0.00000000 1.0 -0.15000000 0.15000000 0.00000000 1.0 -0.20000000 0.20000000 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.30000000 0.30000000 0.00000000 1.0 -0.35000000 0.35000000 0.00000000 1.0 -0.40000000 0.40000000 0.00000000 1.0 -0.45000000 0.45000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49412302 0.50587698 0.00000000 1.0 -0.48824604 0.51175396 0.00000000 1.0 -0.48236906 0.51763094 0.00000000 1.0 -0.47649208 0.52350792 0.00000000 1.0 -0.47061510 0.52938490 0.00000000 1.0 -0.46473812 0.53526188 0.00000000 1.0 -0.45886114 0.54113886 0.00000000 1.0 -0.45298416 0.54701584 0.00000000 1.0 -0.44710718 0.55289282 0.00000000 1.0 -0.44123020 0.55876980 0.00000000 1.0 -0.43535322 0.56464678 0.00000000 1.0 -0.42947624 0.57052376 0.00000000 1.0 -0.42359926 0.57640074 0.00000000 1.0 -0.41772228 0.58227772 0.00000000 1.0 -0.41184530 0.58815470 0.00000000 1.0 -0.40596832 0.59403168 0.00000000 1.0 -0.40009134 0.59990866 0.00000000 1.0 -0.39421436 0.60578564 0.00000000 1.0 -0.38833738 0.61166262 0.00000000 1.0 -0.38246040 0.61753960 0.00000000 1.0 -0.37658342 0.62341658 0.00000000 1.0 -0.37070644 0.62929356 0.00000000 1.0 -0.36482946 0.63517054 0.00000000 1.0 -0.35895248 0.64104752 0.00000000 1.0 -0.35307550 0.64692450 0.00000000 1.0 -0.34719852 0.65280148 0.00000000 1.0 -0.34132154 0.65867846 0.00000000 1.0 -0.33544456 0.66455544 0.00000000 1.0 -0.32956758 0.67043242 0.00000000 1.0 -0.32369060 0.67630940 0.00000000 1.0 -0.31781362 0.68218638 0.00000000 1.0 -0.31193664 0.68806336 0.00000000 1.0 -0.30605966 0.69394034 0.00000000 1.0 -0.30018268 0.69981732 0.00000000 1.0 -0.29430570 0.70569430 0.00000000 1.0 -0.28842872 0.71157128 0.00000000 1.0 -0.28255174 0.71744826 0.00000000 1.0 -0.27667476 0.72332524 0.00000000 1.0 -0.27079778 0.72920222 0.00000000 1.0 -0.26492080 0.73507920 0.00000000 1.0 -0.25904382 0.74095618 0.00000000 1.0 -0.25316684 0.74683316 0.00000000 1.0 -0.25316684 0.74683316 0.00000000 1.0 -0.25316684 0.74683316 0.01162791 1.0 -0.25316684 0.74683316 0.02325581 1.0 -0.25316684 0.74683316 0.03488372 1.0 -0.25316684 0.74683316 0.04651163 1.0 -0.25316684 0.74683316 0.05813953 1.0 -0.25316684 0.74683316 0.06976744 1.0 -0.25316684 0.74683316 0.08139535 1.0 -0.25316684 0.74683316 0.09302326 1.0 -0.25316684 0.74683316 0.10465116 1.0 -0.25316684 0.74683316 0.11627907 1.0 -0.25316684 0.74683316 0.12790698 1.0 -0.25316684 0.74683316 0.13953488 1.0 -0.25316684 0.74683316 0.15116279 1.0 -0.25316684 0.74683316 0.16279070 1.0 -0.25316684 0.74683316 0.17441860 1.0 -0.25316684 0.74683316 0.18604651 1.0 -0.25316684 0.74683316 0.19767442 1.0 -0.25316684 0.74683316 0.20930233 1.0 -0.25316684 0.74683316 0.22093023 1.0 -0.25316684 0.74683316 0.23255814 1.0 -0.25316684 0.74683316 0.24418605 1.0 -0.25316684 0.74683316 0.25581395 1.0 -0.25316684 0.74683316 0.26744186 1.0 -0.25316684 0.74683316 0.27906977 1.0 -0.25316684 0.74683316 0.29069767 1.0 -0.25316684 0.74683316 0.30232558 1.0 -0.25316684 0.74683316 0.31395349 1.0 -0.25316684 0.74683316 0.32558140 1.0 -0.25316684 0.74683316 0.33720930 1.0 -0.25316684 0.74683316 0.34883721 1.0 -0.25316684 0.74683316 0.36046512 1.0 -0.25316684 0.74683316 0.37209302 1.0 -0.25316684 0.74683316 0.38372093 1.0 -0.25316684 0.74683316 0.39534884 1.0 -0.25316684 0.74683316 0.40697674 1.0 -0.25316684 0.74683316 0.41860465 1.0 -0.25316684 0.74683316 0.43023256 1.0 -0.25316684 0.74683316 0.44186047 1.0 -0.25316684 0.74683316 0.45348837 1.0 -0.25316684 0.74683316 0.46511628 1.0 -0.25316684 0.74683316 0.47674419 1.0 -0.25316684 0.74683316 0.48837209 1.0 -0.25316684 0.74683316 0.50000000 1.0 -0.25316684 0.74683316 0.50000000 1.0 -0.25904382 0.74095618 0.50000000 1.0 -0.26492080 0.73507920 0.50000000 1.0 -0.27079778 0.72920222 0.50000000 1.0 -0.27667476 0.72332524 0.50000000 1.0 -0.28255174 0.71744826 0.50000000 1.0 -0.28842872 0.71157128 0.50000000 1.0 -0.29430570 0.70569430 0.50000000 1.0 -0.30018268 0.69981732 0.50000000 1.0 -0.30605966 0.69394034 0.50000000 1.0 -0.31193664 0.68806336 0.50000000 1.0 -0.31781362 0.68218638 0.50000000 1.0 -0.32369060 0.67630940 0.50000000 1.0 -0.32956758 0.67043242 0.50000000 1.0 -0.33544456 0.66455544 0.50000000 1.0 -0.34132154 0.65867846 0.50000000 1.0 -0.34719852 0.65280148 0.50000000 1.0 -0.35307550 0.64692450 0.50000000 1.0 -0.35895248 0.64104752 0.50000000 1.0 -0.36482946 0.63517054 0.50000000 1.0 -0.37070644 0.62929356 0.50000000 1.0 -0.37658342 0.62341658 0.50000000 1.0 -0.38246040 0.61753960 0.50000000 1.0 -0.38833738 0.61166262 0.50000000 1.0 -0.39421436 0.60578564 0.50000000 1.0 -0.40009134 0.59990866 0.50000000 1.0 -0.40596832 0.59403168 0.50000000 1.0 -0.41184530 0.58815470 0.50000000 1.0 -0.41772228 0.58227772 0.50000000 1.0 -0.42359926 0.57640074 0.50000000 1.0 -0.42947624 0.57052376 0.50000000 1.0 -0.43535322 0.56464678 0.50000000 1.0 -0.44123020 0.55876980 0.50000000 1.0 -0.44710718 0.55289282 0.50000000 1.0 -0.45298416 0.54701584 0.50000000 1.0 -0.45886114 0.54113886 0.50000000 1.0 -0.46473812 0.53526188 0.50000000 1.0 -0.47061510 0.52938490 0.50000000 1.0 -0.47649208 0.52350792 0.50000000 1.0 -0.48236906 0.51763094 0.50000000 1.0 -0.48824604 0.51175396 0.50000000 1.0 -0.49412302 0.50587698 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48837209 1.0 -0.50000000 0.50000000 0.47674419 1.0 -0.50000000 0.50000000 0.46511628 1.0 -0.50000000 0.50000000 0.45348837 1.0 -0.50000000 0.50000000 0.44186047 1.0 -0.50000000 0.50000000 0.43023256 1.0 -0.50000000 0.50000000 0.41860465 1.0 -0.50000000 0.50000000 0.40697674 1.0 -0.50000000 0.50000000 0.39534884 1.0 -0.50000000 0.50000000 0.38372093 1.0 -0.50000000 0.50000000 0.37209302 1.0 -0.50000000 0.50000000 0.36046512 1.0 -0.50000000 0.50000000 0.34883721 1.0 -0.50000000 0.50000000 0.33720930 1.0 -0.50000000 0.50000000 0.32558140 1.0 -0.50000000 0.50000000 0.31395349 1.0 -0.50000000 0.50000000 0.30232558 1.0 -0.50000000 0.50000000 0.29069767 1.0 -0.50000000 0.50000000 0.27906977 1.0 -0.50000000 0.50000000 0.26744186 1.0 -0.50000000 0.50000000 0.25581395 1.0 -0.50000000 0.50000000 0.24418605 1.0 -0.50000000 0.50000000 0.23255814 1.0 -0.50000000 0.50000000 0.22093023 1.0 -0.50000000 0.50000000 0.20930233 1.0 -0.50000000 0.50000000 0.19767442 1.0 -0.50000000 0.50000000 0.18604651 1.0 -0.50000000 0.50000000 0.17441860 1.0 -0.50000000 0.50000000 0.16279070 1.0 -0.50000000 0.50000000 0.15116279 1.0 -0.50000000 0.50000000 0.13953488 1.0 -0.50000000 0.50000000 0.12790698 1.0 -0.50000000 0.50000000 0.11627907 1.0 -0.50000000 0.50000000 0.10465116 1.0 -0.50000000 0.50000000 0.09302326 1.0 -0.50000000 0.50000000 0.08139535 1.0 -0.50000000 0.50000000 0.06976744 1.0 -0.50000000 0.50000000 0.05813953 1.0 -0.50000000 0.50000000 0.04651163 1.0 -0.50000000 0.50000000 0.03488372 1.0 -0.50000000 0.50000000 0.02325581 1.0 -0.50000000 0.50000000 0.01162791 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.05000000 0.05000000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.15000000 0.15000000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.35000000 0.35000000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.45000000 0.45000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0