! Pwscf input file created with ciftopw.py ! Compound: ZrCu &control calculation = 'bands' prefix = 'ZrCu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8196861424819994 celldm(2) = 0.7822619623006285 celldm(3) = 1.3168197196713389 celldm(4) = 0.2620207474967041 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 4 ntyp = 2 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 ATOMIC_POSITIONS crystal K_POINTS crystal 337 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11666667 1.0 0.00000000 0.00000000 0.13333333 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18333333 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.21666667 1.0 0.00000000 0.00000000 0.23333333 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26666667 1.0 0.00000000 0.00000000 0.28333333 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31666667 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.36666667 1.0 0.00000000 0.00000000 0.38333333 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.43333333 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.46666667 1.0 0.00000000 0.00000000 0.48333333 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01030213 0.50454398 1.0 0.00000000 0.02060425 0.50908797 1.0 0.00000000 0.03090638 0.51363195 1.0 0.00000000 0.04120851 0.51817593 1.0 0.00000000 0.05151063 0.52271991 1.0 0.00000000 0.06181276 0.52726390 1.0 0.00000000 0.07211489 0.53180788 1.0 0.00000000 0.08241701 0.53635186 1.0 0.00000000 0.09271914 0.54089585 1.0 0.00000000 0.10302127 0.54543983 1.0 0.00000000 0.11332340 0.54998381 1.0 0.00000000 0.12362552 0.55452779 1.0 0.00000000 0.13392765 0.55907178 1.0 0.00000000 0.14422978 0.56361576 1.0 0.00000000 0.15453190 0.56815974 1.0 0.00000000 0.16483403 0.57270373 1.0 0.00000000 0.17513616 0.57724771 1.0 0.00000000 0.18543828 0.58179169 1.0 0.00000000 0.19574041 0.58633567 1.0 0.00000000 0.20604254 0.59087966 1.0 0.00000000 0.21634466 0.59542364 1.0 0.00000000 0.22664679 0.59996762 1.0 0.00000000 0.23694892 0.60451161 1.0 0.00000000 0.24725104 0.60905559 1.0 0.00000000 0.25755317 0.61359957 1.0 0.00000000 0.26785530 0.61814355 1.0 0.00000000 0.27815743 0.62268754 1.0 0.00000000 0.28845955 0.62723152 1.0 0.00000000 0.29876168 0.63177550 1.0 0.00000000 0.30906381 0.63631949 1.0 0.00000000 0.31936593 0.64086347 1.0 0.00000000 0.32966806 0.64540745 1.0 0.00000000 0.33997019 0.64995143 1.0 0.00000000 0.35027231 0.65449542 1.0 0.00000000 0.36057444 0.65903940 1.0 0.00000000 0.37087657 0.66358338 1.0 0.00000000 0.38117869 0.66812737 1.0 0.00000000 0.39148082 0.67267135 1.0 0.00000000 0.40178295 0.67721533 1.0 0.00000000 0.41208507 0.68175931 1.0 0.00000000 0.42238720 0.68630330 1.0 0.00000000 0.43268933 0.69084728 1.0 0.00000000 0.44299146 0.69539126 1.0 0.00000000 0.45329358 0.69993525 1.0 0.00000000 0.45329358 0.69993525 1.0 0.00000000 0.45662975 0.68565416 1.0 0.00000000 0.45996593 0.67137307 1.0 0.00000000 0.46330210 0.65709198 1.0 0.00000000 0.46663827 0.64281089 1.0 0.00000000 0.46997445 0.62852980 1.0 0.00000000 0.47331062 0.61424871 1.0 0.00000000 0.47664679 0.59996762 1.0 0.00000000 0.47998296 0.58568653 1.0 0.00000000 0.48331914 0.57140544 1.0 0.00000000 0.48665531 0.55712436 1.0 0.00000000 0.48999148 0.54284327 1.0 0.00000000 0.49332765 0.52856218 1.0 0.00000000 0.49666383 0.51428109 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01315789 0.50000000 0.50000000 1.0 0.02631579 0.50000000 0.50000000 1.0 0.03947368 0.50000000 0.50000000 1.0 0.05263158 0.50000000 0.50000000 1.0 0.06578947 0.50000000 0.50000000 1.0 0.07894737 0.50000000 0.50000000 1.0 0.09210526 0.50000000 0.50000000 1.0 0.10526316 0.50000000 0.50000000 1.0 0.11842105 0.50000000 0.50000000 1.0 0.13157895 0.50000000 0.50000000 1.0 0.14473684 0.50000000 0.50000000 1.0 0.15789474 0.50000000 0.50000000 1.0 0.17105263 0.50000000 0.50000000 1.0 0.18421053 0.50000000 0.50000000 1.0 0.19736842 0.50000000 0.50000000 1.0 0.21052632 0.50000000 0.50000000 1.0 0.22368421 0.50000000 0.50000000 1.0 0.23684211 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26315789 0.50000000 0.50000000 1.0 0.27631579 0.50000000 0.50000000 1.0 0.28947368 0.50000000 0.50000000 1.0 0.30263158 0.50000000 0.50000000 1.0 0.31578947 0.50000000 0.50000000 1.0 0.32894737 0.50000000 0.50000000 1.0 0.34210526 0.50000000 0.50000000 1.0 0.35526316 0.50000000 0.50000000 1.0 0.36842105 0.50000000 0.50000000 1.0 0.38157895 0.50000000 0.50000000 1.0 0.39473684 0.50000000 0.50000000 1.0 0.40789474 0.50000000 0.50000000 1.0 0.42105263 0.50000000 0.50000000 1.0 0.43421053 0.50000000 0.50000000 1.0 0.44736842 0.50000000 0.50000000 1.0 0.46052632 0.50000000 0.50000000 1.0 0.47368421 0.50000000 0.50000000 1.0 0.48684211 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50333617 0.48571891 1.0 0.50000000 0.50667235 0.47143782 1.0 0.50000000 0.51000852 0.45715673 1.0 0.50000000 0.51334469 0.44287564 1.0 0.50000000 0.51668086 0.42859456 1.0 0.50000000 0.52001704 0.41431347 1.0 0.50000000 0.52335321 0.40003238 1.0 0.50000000 0.52668938 0.38575129 1.0 0.50000000 0.53002555 0.37147020 1.0 0.50000000 0.53336173 0.35718911 1.0 0.50000000 0.53669790 0.34290802 1.0 0.50000000 0.54003407 0.32862693 1.0 0.50000000 0.54337025 0.31434584 1.0 0.50000000 0.54670642 0.30006475 1.0 0.50000000 0.54670642 0.30006475 1.0 0.50000000 0.54411162 0.28339449 1.0 0.50000000 0.54151682 0.26672423 1.0 0.50000000 0.53892201 0.25005396 1.0 0.50000000 0.53632721 0.23338370 1.0 0.50000000 0.53373241 0.21671343 1.0 0.50000000 0.53113761 0.20004317 1.0 0.50000000 0.52854281 0.18337291 1.0 0.50000000 0.52594801 0.16670264 1.0 0.50000000 0.52335321 0.15003238 1.0 0.50000000 0.52075841 0.13336211 1.0 0.50000000 0.51816361 0.11669185 1.0 0.50000000 0.51556881 0.10002158 1.0 0.50000000 0.51297400 0.08335132 1.0 0.50000000 0.51037920 0.06668106 1.0 0.50000000 0.50778440 0.05001079 1.0 0.50000000 0.50518960 0.03334053 1.0 0.50000000 0.50259480 0.01667026 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.48684211 0.50000000 -0.00000000 1.0 0.47368421 0.50000000 -0.00000000 1.0 0.46052632 0.50000000 -0.00000000 1.0 0.44736842 0.50000000 -0.00000000 1.0 0.43421053 0.50000000 -0.00000000 1.0 0.42105263 0.50000000 -0.00000000 1.0 0.40789474 0.50000000 -0.00000000 1.0 0.39473684 0.50000000 -0.00000000 1.0 0.38157895 0.50000000 -0.00000000 1.0 0.36842105 0.50000000 -0.00000000 1.0 0.35526316 0.50000000 -0.00000000 1.0 0.34210526 0.50000000 -0.00000000 1.0 0.32894737 0.50000000 -0.00000000 1.0 0.31578947 0.50000000 -0.00000000 1.0 0.30263158 0.50000000 -0.00000000 1.0 0.28947368 0.50000000 -0.00000000 1.0 0.27631579 0.50000000 -0.00000000 1.0 0.26315789 0.50000000 -0.00000000 1.0 0.25000000 0.50000000 -0.00000000 1.0 0.23684211 0.50000000 -0.00000000 1.0 0.22368421 0.50000000 -0.00000000 1.0 0.21052632 0.50000000 -0.00000000 1.0 0.19736842 0.50000000 -0.00000000 1.0 0.18421053 0.50000000 -0.00000000 1.0 0.17105263 0.50000000 -0.00000000 1.0 0.15789474 0.50000000 -0.00000000 1.0 0.14473684 0.50000000 -0.00000000 1.0 0.13157895 0.50000000 -0.00000000 1.0 0.11842105 0.50000000 -0.00000000 1.0 0.10526316 0.50000000 -0.00000000 1.0 0.09210526 0.50000000 -0.00000000 1.0 0.07894737 0.50000000 -0.00000000 1.0 0.06578947 0.50000000 -0.00000000 1.0 0.05263158 0.50000000 -0.00000000 1.0 0.03947368 0.50000000 -0.00000000 1.0 0.02631579 0.50000000 -0.00000000 1.0 0.01315789 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50259480 0.01667026 1.0 0.00000000 0.50518960 0.03334053 1.0 0.00000000 0.50778440 0.05001079 1.0 0.00000000 0.51037920 0.06668106 1.0 0.00000000 0.51297400 0.08335132 1.0 0.00000000 0.51556881 0.10002158 1.0 0.00000000 0.51816361 0.11669185 1.0 0.00000000 0.52075841 0.13336211 1.0 0.00000000 0.52335321 0.15003238 1.0 0.00000000 0.52594801 0.16670264 1.0 0.00000000 0.52854281 0.18337291 1.0 0.00000000 0.53113761 0.20004317 1.0 0.00000000 0.53373241 0.21671343 1.0 0.00000000 0.53632721 0.23338370 1.0 0.00000000 0.53892201 0.25005396 1.0 0.00000000 0.54151682 0.26672423 1.0 0.00000000 0.54411162 0.28339449 1.0 0.00000000 0.54670642 0.30006475 1.0 0.50000000 0.45329358 0.69993525 1.0 0.50000000 0.44299146 0.69539126 1.0 0.50000000 0.43268933 0.69084728 1.0 0.50000000 0.42238720 0.68630330 1.0 0.50000000 0.41208507 0.68175931 1.0 0.50000000 0.40178295 0.67721533 1.0 0.50000000 0.39148082 0.67267135 1.0 0.50000000 0.38117869 0.66812737 1.0 0.50000000 0.37087657 0.66358338 1.0 0.50000000 0.36057444 0.65903940 1.0 0.50000000 0.35027231 0.65449542 1.0 0.50000000 0.33997019 0.64995143 1.0 0.50000000 0.32966806 0.64540745 1.0 0.50000000 0.31936593 0.64086347 1.0 0.50000000 0.30906381 0.63631949 1.0 0.50000000 0.29876168 0.63177550 1.0 0.50000000 0.28845955 0.62723152 1.0 0.50000000 0.27815743 0.62268754 1.0 0.50000000 0.26785530 0.61814355 1.0 0.50000000 0.25755317 0.61359957 1.0 0.50000000 0.24725104 0.60905559 1.0 0.50000000 0.23694892 0.60451161 1.0 0.50000000 0.22664679 0.59996762 1.0 0.50000000 0.21634466 0.59542364 1.0 0.50000000 0.20604254 0.59087966 1.0 0.50000000 0.19574041 0.58633567 1.0 0.50000000 0.18543828 0.58179169 1.0 0.50000000 0.17513616 0.57724771 1.0 0.50000000 0.16483403 0.57270373 1.0 0.50000000 0.15453190 0.56815974 1.0 0.50000000 0.14422978 0.56361576 1.0 0.50000000 0.13392765 0.55907178 1.0 0.50000000 0.12362552 0.55452779 1.0 0.50000000 0.11332340 0.54998381 1.0 0.50000000 0.10302127 0.54543983 1.0 0.50000000 0.09271914 0.54089585 1.0 0.50000000 0.08241701 0.53635186 1.0 0.50000000 0.07211489 0.53180788 1.0 0.50000000 0.06181276 0.52726390 1.0 0.50000000 0.05151063 0.52271991 1.0 0.50000000 0.04120851 0.51817593 1.0 0.50000000 0.03090638 0.51363195 1.0 0.50000000 0.02060425 0.50908797 1.0 0.50000000 0.01030213 0.50454398 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48333333 1.0 0.50000000 0.00000000 0.46666667 1.0 0.50000000 0.00000000 0.45000000 1.0 0.50000000 0.00000000 0.43333333 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.38333333 1.0 0.50000000 0.00000000 0.36666667 1.0 0.50000000 0.00000000 0.35000000 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.31666667 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.28333333 1.0 0.50000000 0.00000000 0.26666667 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.23333333 1.0 0.50000000 0.00000000 0.21666667 1.0 0.50000000 0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.18333333 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.15000000 1.0 0.50000000 0.00000000 0.13333333 1.0 0.50000000 0.00000000 0.11666667 1.0 0.50000000 0.00000000 0.10000000 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.06666667 1.0 0.50000000 0.00000000 0.05000000 1.0 0.50000000 0.00000000 0.03333333 1.0 0.50000000 0.00000000 0.01666667 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01315789 0.00000000 0.50000000 1.0 0.02631579 0.00000000 0.50000000 1.0 0.03947368 0.00000000 0.50000000 1.0 0.05263158 0.00000000 0.50000000 1.0 0.06578947 0.00000000 0.50000000 1.0 0.07894737 0.00000000 0.50000000 1.0 0.09210526 0.00000000 0.50000000 1.0 0.10526316 0.00000000 0.50000000 1.0 0.11842105 0.00000000 0.50000000 1.0 0.13157895 0.00000000 0.50000000 1.0 0.14473684 0.00000000 0.50000000 1.0 0.15789474 0.00000000 0.50000000 1.0 0.17105263 0.00000000 0.50000000 1.0 0.18421053 0.00000000 0.50000000 1.0 0.19736842 0.00000000 0.50000000 1.0 0.21052632 0.00000000 0.50000000 1.0 0.22368421 0.00000000 0.50000000 1.0 0.23684211 0.00000000 0.50000000 1.0 0.25000000 0.00000000 0.50000000 1.0 0.26315789 0.00000000 0.50000000 1.0 0.27631579 0.00000000 0.50000000 1.0 0.28947368 0.00000000 0.50000000 1.0 0.30263158 0.00000000 0.50000000 1.0 0.31578947 0.00000000 0.50000000 1.0 0.32894737 0.00000000 0.50000000 1.0 0.34210526 0.00000000 0.50000000 1.0 0.35526316 0.00000000 0.50000000 1.0 0.36842105 0.00000000 0.50000000 1.0 0.38157895 0.00000000 0.50000000 1.0 0.39473684 0.00000000 0.50000000 1.0 0.40789474 0.00000000 0.50000000 1.0 0.42105263 0.00000000 0.50000000 1.0 0.43421053 0.00000000 0.50000000 1.0 0.44736842 0.00000000 0.50000000 1.0 0.46052632 0.00000000 0.50000000 1.0 0.47368421 0.00000000 0.50000000 1.0 0.48684211 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0