! Pwscf input file created with ciftopw.py ! Compound: ZrAu2 &control calculation = 'bands' prefix = 'ZrAu2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4935728033464510 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7528562139435738 celldm(5) = -0.7528562139435738 celldm(6) = 0.5057124278871480 nat = 3 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 424.00000000 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 Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 408 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.00793651 1.0 -0.00000000 0.00000000 0.01587302 1.0 -0.00000000 0.00000000 0.02380952 1.0 -0.00000000 0.00000000 0.03174603 1.0 -0.00000000 0.00000000 0.03968254 1.0 -0.00000000 0.00000000 0.04761905 1.0 -0.00000000 0.00000000 0.05555556 1.0 -0.00000000 0.00000000 0.06349206 1.0 -0.00000000 0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.07936508 1.0 -0.00000000 0.00000000 0.08730159 1.0 -0.00000000 0.00000000 0.09523810 1.0 -0.00000000 0.00000000 0.10317460 1.0 -0.00000000 0.00000000 0.11111111 1.0 -0.00000000 0.00000000 0.11904762 1.0 -0.00000000 0.00000000 0.12698413 1.0 -0.00000000 0.00000000 0.13492063 1.0 -0.00000000 0.00000000 0.14285714 1.0 -0.00000000 0.00000000 0.15079365 1.0 -0.00000000 0.00000000 0.15873016 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.17460317 1.0 -0.00000000 0.00000000 0.18253968 1.0 -0.00000000 0.00000000 0.19047619 1.0 -0.00000000 0.00000000 0.19841270 1.0 -0.00000000 0.00000000 0.20634921 1.0 -0.00000000 0.00000000 0.21428571 1.0 -0.00000000 0.00000000 0.22222222 1.0 -0.00000000 0.00000000 0.23015873 1.0 -0.00000000 0.00000000 0.23809524 1.0 -0.00000000 0.00000000 0.24603175 1.0 -0.00000000 0.00000000 0.25396825 1.0 -0.00000000 0.00000000 0.26190476 1.0 -0.00000000 0.00000000 0.26984127 1.0 -0.00000000 0.00000000 0.27777778 1.0 -0.00000000 0.00000000 0.28571429 1.0 -0.00000000 0.00000000 0.29365079 1.0 -0.00000000 0.00000000 0.30158730 1.0 -0.00000000 0.00000000 0.30952381 1.0 -0.00000000 0.00000000 0.31746032 1.0 -0.00000000 0.00000000 0.32539683 1.0 -0.00000000 0.00000000 0.33333333 1.0 -0.00000000 0.00000000 0.34126984 1.0 -0.00000000 0.00000000 0.34920635 1.0 -0.00000000 0.00000000 0.35714286 1.0 -0.00000000 0.00000000 0.36507937 1.0 -0.00000000 0.00000000 0.37301587 1.0 -0.00000000 0.00000000 0.38095238 1.0 -0.00000000 0.00000000 0.38888889 1.0 -0.00000000 0.00000000 0.39682540 1.0 -0.00000000 0.00000000 0.40476190 1.0 -0.00000000 0.00000000 0.41269841 1.0 -0.00000000 0.00000000 0.42063492 1.0 -0.00000000 0.00000000 0.42857143 1.0 -0.00000000 0.00000000 0.43650794 1.0 -0.00000000 0.00000000 0.44444444 1.0 -0.00000000 0.00000000 0.45238095 1.0 -0.00000000 0.00000000 0.46031746 1.0 -0.00000000 0.00000000 0.46825397 1.0 -0.00000000 0.00000000 0.47619048 1.0 -0.00000000 0.00000000 0.48412698 1.0 -0.00000000 0.00000000 0.49206349 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00746079 0.00746079 0.50000000 1.0 -0.01492159 0.01492159 0.50000000 1.0 -0.02238238 0.02238238 0.50000000 1.0 -0.02984317 0.02984317 0.50000000 1.0 -0.03730396 0.03730396 0.50000000 1.0 -0.04476476 0.04476476 0.50000000 1.0 -0.05222555 0.05222555 0.50000000 1.0 -0.05968634 0.05968634 0.50000000 1.0 -0.06714714 0.06714714 0.50000000 1.0 -0.07460793 0.07460793 0.50000000 1.0 -0.08206872 0.08206872 0.50000000 1.0 -0.08206872 0.08206872 0.50000000 1.0 -0.08756782 0.08756782 0.49450090 1.0 -0.09306691 0.09306691 0.48900181 1.0 -0.09856601 0.09856601 0.48350271 1.0 -0.10406510 0.10406510 0.47800362 1.0 -0.10956420 0.10956420 0.47250452 1.0 -0.11506330 0.11506330 0.46700543 1.0 -0.12056239 0.12056239 0.46150633 1.0 -0.12606149 0.12606149 0.45600723 1.0 -0.13156058 0.13156058 0.45050814 1.0 -0.13705968 0.13705968 0.44500904 1.0 -0.14255877 0.14255877 0.43950995 1.0 -0.14805787 0.14805787 0.43401085 1.0 -0.15355697 0.15355697 0.42851175 1.0 -0.15905606 0.15905606 0.42301266 1.0 -0.16455516 0.16455516 0.41751356 1.0 -0.17005425 0.17005425 0.41201447 1.0 -0.17555335 0.17555335 0.40651537 1.0 -0.18105244 0.18105244 0.40101628 1.0 -0.18655154 0.18655154 0.39551718 1.0 -0.19205064 0.19205064 0.39001808 1.0 -0.19754973 0.19754973 0.38451899 1.0 -0.20304883 0.20304883 0.37901989 1.0 -0.20854792 0.20854792 0.37352080 1.0 -0.21404702 0.21404702 0.36802170 1.0 -0.21954612 0.21954612 0.36252261 1.0 -0.22504521 0.22504521 0.35702351 1.0 -0.23054431 0.23054431 0.35152441 1.0 -0.23604340 0.23604340 0.34602532 1.0 -0.24154250 0.24154250 0.34052622 1.0 -0.24704159 0.24704159 0.33502713 1.0 -0.25254069 0.25254069 0.32952803 1.0 -0.25803979 0.25803979 0.32402894 1.0 -0.26353888 0.26353888 0.31852984 1.0 -0.26903798 0.26903798 0.31303074 1.0 -0.27453707 0.27453707 0.30753165 1.0 -0.28003617 0.28003617 0.30203255 1.0 -0.28553526 0.28553526 0.29653346 1.0 -0.29103436 0.29103436 0.29103436 1.0 -0.29103436 0.29103436 0.29103436 1.0 -0.28543755 0.28543755 0.28543755 1.0 -0.27984073 0.27984073 0.27984073 1.0 -0.27424392 0.27424392 0.27424392 1.0 -0.26864710 0.26864710 0.26864710 1.0 -0.26305029 0.26305029 0.26305029 1.0 -0.25745347 0.25745347 0.25745347 1.0 -0.25185666 0.25185666 0.25185666 1.0 -0.24625984 0.24625984 0.24625984 1.0 -0.24066303 0.24066303 0.24066303 1.0 -0.23506621 0.23506621 0.23506621 1.0 -0.22946940 0.22946940 0.22946940 1.0 -0.22387258 0.22387258 0.22387258 1.0 -0.21827577 0.21827577 0.21827577 1.0 -0.21267896 0.21267896 0.21267896 1.0 -0.20708214 0.20708214 0.20708214 1.0 -0.20148533 0.20148533 0.20148533 1.0 -0.19588851 0.19588851 0.19588851 1.0 -0.19029170 0.19029170 0.19029170 1.0 -0.18469488 0.18469488 0.18469488 1.0 -0.17909807 0.17909807 0.17909807 1.0 -0.17350125 0.17350125 0.17350125 1.0 -0.16790444 0.16790444 0.16790444 1.0 -0.16230762 0.16230762 0.16230762 1.0 -0.15671081 0.15671081 0.15671081 1.0 -0.15111399 0.15111399 0.15111399 1.0 -0.14551718 0.14551718 0.14551718 1.0 -0.13992037 0.13992037 0.13992037 1.0 -0.13432355 0.13432355 0.13432355 1.0 -0.12872674 0.12872674 0.12872674 1.0 -0.12312992 0.12312992 0.12312992 1.0 -0.11753311 0.11753311 0.11753311 1.0 -0.11193629 0.11193629 0.11193629 1.0 -0.10633948 0.10633948 0.10633948 1.0 -0.10074266 0.10074266 0.10074266 1.0 -0.09514585 0.09514585 0.09514585 1.0 -0.08954903 0.08954903 0.08954903 1.0 -0.08395222 0.08395222 0.08395222 1.0 -0.07835540 0.07835540 0.07835540 1.0 -0.07275859 0.07275859 0.07275859 1.0 -0.06716178 0.06716178 0.06716178 1.0 -0.06156496 0.06156496 0.06156496 1.0 -0.05596815 0.05596815 0.05596815 1.0 -0.05037133 0.05037133 0.05037133 1.0 -0.04477452 0.04477452 0.04477452 1.0 -0.03917770 0.03917770 0.03917770 1.0 -0.03358089 0.03358089 0.03358089 1.0 -0.02798407 0.02798407 0.02798407 1.0 -0.02238726 0.02238726 0.02238726 1.0 -0.01679044 0.01679044 0.01679044 1.0 -0.01119363 0.01119363 0.01119363 1.0 -0.00559681 0.00559681 0.00559681 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01351351 0.01351351 -0.01351351 1.0 0.02702703 0.02702703 -0.02702703 1.0 0.04054054 0.04054054 -0.04054054 1.0 0.05405405 0.05405405 -0.05405405 1.0 0.06756757 0.06756757 -0.06756757 1.0 0.08108108 0.08108108 -0.08108108 1.0 0.09459459 0.09459459 -0.09459459 1.0 0.10810811 0.10810811 -0.10810811 1.0 0.12162162 0.12162162 -0.12162162 1.0 0.13513514 0.13513514 -0.13513514 1.0 0.14864865 0.14864865 -0.14864865 1.0 0.16216216 0.16216216 -0.16216216 1.0 0.17567568 0.17567568 -0.17567568 1.0 0.18918919 0.18918919 -0.18918919 1.0 0.20270270 0.20270270 -0.20270270 1.0 0.21621622 0.21621622 -0.21621622 1.0 0.22972973 0.22972973 -0.22972973 1.0 0.24324324 0.24324324 -0.24324324 1.0 0.25675676 0.25675676 -0.25675676 1.0 0.27027027 0.27027027 -0.27027027 1.0 0.28378378 0.28378378 -0.28378378 1.0 0.29729730 0.29729730 -0.29729730 1.0 0.31081081 0.31081081 -0.31081081 1.0 0.32432432 0.32432432 -0.32432432 1.0 0.33783784 0.33783784 -0.33783784 1.0 0.35135135 0.35135135 -0.35135135 1.0 0.36486486 0.36486486 -0.36486486 1.0 0.37837838 0.37837838 -0.37837838 1.0 0.39189189 0.39189189 -0.39189189 1.0 0.40540541 0.40540541 -0.40540541 1.0 0.41891892 0.41891892 -0.41891892 1.0 0.43243243 0.43243243 -0.43243243 1.0 0.44594595 0.44594595 -0.44594595 1.0 0.45945946 0.45945946 -0.45945946 1.0 0.47297297 0.47297297 -0.47297297 1.0 0.48648649 0.48648649 -0.48648649 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49450090 0.50549910 -0.49450090 1.0 0.48900181 0.51099819 -0.48900181 1.0 0.48350271 0.51649729 -0.48350271 1.0 0.47800362 0.52199638 -0.47800362 1.0 0.47250452 0.52749548 -0.47250452 1.0 0.46700543 0.53299457 -0.46700543 1.0 0.46150633 0.53849367 -0.46150633 1.0 0.45600723 0.54399277 -0.45600723 1.0 0.45050814 0.54949186 -0.45050814 1.0 0.44500904 0.55499096 -0.44500904 1.0 0.43950995 0.56049005 -0.43950995 1.0 0.43401085 0.56598915 -0.43401085 1.0 0.42851175 0.57148825 -0.42851175 1.0 0.42301266 0.57698734 -0.42301266 1.0 0.41751356 0.58248644 -0.41751356 1.0 0.41201447 0.58798553 -0.41201447 1.0 0.40651537 0.59348463 -0.40651537 1.0 0.40101628 0.59898372 -0.40101628 1.0 0.39551718 0.60448282 -0.39551718 1.0 0.39001808 0.60998192 -0.39001808 1.0 0.38451899 0.61548101 -0.38451899 1.0 0.37901989 0.62098011 -0.37901989 1.0 0.37352080 0.62647920 -0.37352080 1.0 0.36802170 0.63197830 -0.36802170 1.0 0.36252261 0.63747739 -0.36252261 1.0 0.35702351 0.64297649 -0.35702351 1.0 0.35152441 0.64847559 -0.35152441 1.0 0.34602532 0.65397468 -0.34602532 1.0 0.34052622 0.65947378 -0.34052622 1.0 0.33502713 0.66497287 -0.33502713 1.0 0.32952803 0.67047197 -0.32952803 1.0 0.32402894 0.67597106 -0.32402894 1.0 0.31852984 0.68147016 -0.31852984 1.0 0.31303074 0.68696926 -0.31303074 1.0 0.30753165 0.69246835 -0.30753165 1.0 0.30203255 0.69796745 -0.30203255 1.0 0.29653346 0.70346654 -0.29653346 1.0 0.29103436 0.70896564 -0.29103436 1.0 0.29103436 0.70896564 -0.29103436 1.0 0.27648264 0.69851736 -0.27648264 1.0 0.26193092 0.68806908 -0.26193092 1.0 0.24737921 0.67762079 -0.24737921 1.0 0.23282749 0.66717251 -0.23282749 1.0 0.21827577 0.65672423 -0.21827577 1.0 0.20372405 0.64627595 -0.20372405 1.0 0.18917233 0.63582767 -0.18917233 1.0 0.17462062 0.62537938 -0.17462062 1.0 0.16006890 0.61493110 -0.16006890 1.0 0.14551718 0.60448282 -0.14551718 1.0 0.13096546 0.59403454 -0.13096546 1.0 0.11641374 0.58358626 -0.11641374 1.0 0.10186203 0.57313797 -0.10186203 1.0 0.08731031 0.56268969 -0.08731031 1.0 0.07275859 0.55224141 -0.07275859 1.0 0.05820687 0.54179313 -0.05820687 1.0 0.04365515 0.53134485 -0.04365515 1.0 0.02910344 0.52089656 -0.02910344 1.0 0.01455172 0.51044828 -0.01455172 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00555556 0.49444444 0.00555556 1.0 0.01111111 0.48888889 0.01111111 1.0 0.01666667 0.48333333 0.01666667 1.0 0.02222222 0.47777778 0.02222222 1.0 0.02777778 0.47222222 0.02777778 1.0 0.03333333 0.46666667 0.03333333 1.0 0.03888889 0.46111111 0.03888889 1.0 0.04444444 0.45555556 0.04444444 1.0 0.05000000 0.45000000 0.05000000 1.0 0.05555556 0.44444444 0.05555556 1.0 0.06111111 0.43888889 0.06111111 1.0 0.06666667 0.43333333 0.06666667 1.0 0.07222222 0.42777778 0.07222222 1.0 0.07777778 0.42222222 0.07777778 1.0 0.08333333 0.41666667 0.08333333 1.0 0.08888889 0.41111111 0.08888889 1.0 0.09444444 0.40555556 0.09444444 1.0 0.10000000 0.40000000 0.10000000 1.0 0.10555556 0.39444444 0.10555556 1.0 0.11111111 0.38888889 0.11111111 1.0 0.11666667 0.38333333 0.11666667 1.0 0.12222222 0.37777778 0.12222222 1.0 0.12777778 0.37222222 0.12777778 1.0 0.13333333 0.36666667 0.13333333 1.0 0.13888889 0.36111111 0.13888889 1.0 0.14444444 0.35555556 0.14444444 1.0 0.15000000 0.35000000 0.15000000 1.0 0.15555556 0.34444444 0.15555556 1.0 0.16111111 0.33888889 0.16111111 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17222222 0.32777778 0.17222222 1.0 0.17777778 0.32222222 0.17777778 1.0 0.18333333 0.31666667 0.18333333 1.0 0.18888889 0.31111111 0.18888889 1.0 0.19444444 0.30555556 0.19444444 1.0 0.20000000 0.30000000 0.20000000 1.0 0.20555556 0.29444444 0.20555556 1.0 0.21111111 0.28888889 0.21111111 1.0 0.21666667 0.28333333 0.21666667 1.0 0.22222222 0.27777778 0.22222222 1.0 0.22777778 0.27222222 0.22777778 1.0 0.23333333 0.26666667 0.23333333 1.0 0.23888889 0.26111111 0.23888889 1.0 0.24444444 0.25555556 0.24444444 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26190476 0.26190476 0.23418720 1.0 0.27380952 0.27380952 0.21837441 1.0 0.28571429 0.28571429 0.20256161 1.0 0.29761905 0.29761905 0.18674882 1.0 0.30952381 0.30952381 0.17093602 1.0 0.32142857 0.32142857 0.15512322 1.0 0.33333333 0.33333333 0.13931043 1.0 0.34523810 0.34523810 0.12349763 1.0 0.35714286 0.35714286 0.10768483 1.0 0.36904762 0.36904762 0.09187204 1.0 0.38095238 0.38095238 0.07605924 1.0 0.39285714 0.39285714 0.06024645 1.0 0.40476190 0.40476190 0.04443365 1.0 0.41666667 0.41666667 0.02862085 1.0 0.42857143 0.42857143 0.01280806 1.0 0.44047619 0.44047619 -0.00300474 1.0 0.45238095 0.45238095 -0.01881754 1.0 0.46428571 0.46428571 -0.03463033 1.0 0.47619048 0.47619048 -0.05044313 1.0 0.48809524 0.48809524 -0.06625592 1.0 0.50000000 0.50000000 -0.08206872 1.0 0.50000000 0.50000000 -0.08206872 1.0 0.50000000 0.50000000 -0.08995422 1.0 0.50000000 0.50000000 -0.09783971 1.0 0.50000000 0.50000000 -0.10572521 1.0 0.50000000 0.50000000 -0.11361070 1.0 0.50000000 0.50000000 -0.12149620 1.0 0.50000000 0.50000000 -0.12938170 1.0 0.50000000 0.50000000 -0.13726719 1.0 0.50000000 0.50000000 -0.14515269 1.0 0.50000000 0.50000000 -0.15303818 1.0 0.50000000 0.50000000 -0.16092368 1.0 0.50000000 0.50000000 -0.16880918 1.0 0.50000000 0.50000000 -0.17669467 1.0 0.50000000 0.50000000 -0.18458017 1.0 0.50000000 0.50000000 -0.19246566 1.0 0.50000000 0.50000000 -0.20035116 1.0 0.50000000 0.50000000 -0.20823665 1.0 0.50000000 0.50000000 -0.21612215 1.0 0.50000000 0.50000000 -0.22400765 1.0 0.50000000 0.50000000 -0.23189314 1.0 0.50000000 0.50000000 -0.23977864 1.0 0.50000000 0.50000000 -0.24766413 1.0 0.50000000 0.50000000 -0.25554963 1.0 0.50000000 0.50000000 -0.26343513 1.0 0.50000000 0.50000000 -0.27132062 1.0 0.50000000 0.50000000 -0.27920612 1.0 0.50000000 0.50000000 -0.28709161 1.0 0.50000000 0.50000000 -0.29497711 1.0 0.50000000 0.50000000 -0.30286260 1.0 0.50000000 0.50000000 -0.31074810 1.0 0.50000000 0.50000000 -0.31863360 1.0 0.50000000 0.50000000 -0.32651909 1.0 0.50000000 0.50000000 -0.33440459 1.0 0.50000000 0.50000000 -0.34229008 1.0 0.50000000 0.50000000 -0.35017558 1.0 0.50000000 0.50000000 -0.35806108 1.0 0.50000000 0.50000000 -0.36594657 1.0 0.50000000 0.50000000 -0.37383207 1.0 0.50000000 0.50000000 -0.38171756 1.0 0.50000000 0.50000000 -0.38960306 1.0 0.50000000 0.50000000 -0.39748855 1.0 0.50000000 0.50000000 -0.40537405 1.0 0.50000000 0.50000000 -0.41325955 1.0 0.50000000 0.50000000 -0.42114504 1.0 0.50000000 0.50000000 -0.42903054 1.0 0.50000000 0.50000000 -0.43691603 1.0 0.50000000 0.50000000 -0.44480153 1.0 0.50000000 0.50000000 -0.45268703 1.0 0.50000000 0.50000000 -0.46057252 1.0 0.50000000 0.50000000 -0.46845802 1.0 0.50000000 0.50000000 -0.47634351 1.0 0.50000000 0.50000000 -0.48422901 1.0 0.50000000 0.50000000 -0.49211450 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01315789 0.01315789 0.48684211 1.0 0.02631579 0.02631579 0.47368421 1.0 0.03947368 0.03947368 0.46052632 1.0 0.05263158 0.05263158 0.44736842 1.0 0.06578947 0.06578947 0.43421053 1.0 0.07894737 0.07894737 0.42105263 1.0 0.09210526 0.09210526 0.40789474 1.0 0.10526316 0.10526316 0.39473684 1.0 0.11842105 0.11842105 0.38157895 1.0 0.13157895 0.13157895 0.36842105 1.0 0.14473684 0.14473684 0.35526316 1.0 0.15789474 0.15789474 0.34210526 1.0 0.17105263 0.17105263 0.32894737 1.0 0.18421053 0.18421053 0.31578947 1.0 0.19736842 0.19736842 0.30263158 1.0 0.21052632 0.21052632 0.28947368 1.0 0.22368421 0.22368421 0.27631579 1.0 0.23684211 0.23684211 0.26315789 1.0 0.25000000 0.25000000 0.25000000 1.0