! Pwscf input file created with ciftopw.py ! Compound: Zr(MoO4)2 &control calculation = 'bands' prefix = 'ZrxMoO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8400938651164758 celldm(2) = 1.0000000000000000 celldm(3) = 0.9179700325638738 celldm(4) = 0.0463539043100033 celldm(5) = 0.0463539043100033 celldm(6) = 0.4543911091946577 nat = 11 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 288 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 0.00000000 1.0 0.03030303 0.03030303 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.06060606 0.06060606 0.00000000 1.0 0.07575758 0.07575758 -0.00000000 1.0 0.09090909 0.09090909 0.00000000 1.0 0.10606061 0.10606061 0.00000000 1.0 0.12121212 0.12121212 0.00000000 1.0 0.13636364 0.13636364 0.00000000 1.0 0.15151515 0.15151515 -0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.18181818 0.18181818 0.00000000 1.0 0.19696970 0.19696970 0.00000000 1.0 0.21212121 0.21212121 0.00000000 1.0 0.22727273 0.22727273 0.00000000 1.0 0.24242424 0.24242424 0.00000000 1.0 0.25757576 0.25757576 0.00000000 1.0 0.27272727 0.27272727 0.00000000 1.0 0.28787879 0.28787879 0.00000000 1.0 0.30303030 0.30303030 -0.00000000 1.0 0.31818182 0.31818182 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.34848485 0.34848485 -0.00000000 1.0 0.36363636 0.36363636 0.00000000 1.0 0.37878788 0.37878788 0.00000000 1.0 0.39393939 0.39393939 0.00000000 1.0 0.40909091 0.40909091 -0.00000000 1.0 0.42424242 0.42424242 0.00000000 1.0 0.43939394 0.43939394 0.00000000 1.0 0.45454545 0.45454545 0.00000000 1.0 0.46969697 0.46969697 0.00000000 1.0 0.48484848 0.48484848 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50082211 0.50082211 0.01628061 1.0 0.50164421 0.50164421 0.03256123 1.0 0.50246632 0.50246632 0.04884184 1.0 0.50328843 0.50328843 0.06512245 1.0 0.50411054 0.50411054 0.08140307 1.0 0.50493264 0.50493264 0.09768368 1.0 0.50575475 0.50575475 0.11396430 1.0 0.50657686 0.50657686 0.13024491 1.0 0.50739897 0.50739897 0.14652552 1.0 0.50822107 0.50822107 0.16280614 1.0 0.50904318 0.50904318 0.17908675 1.0 0.50986529 0.50986529 0.19536736 1.0 0.51068740 0.51068740 0.21164798 1.0 0.51150950 0.51150950 0.22792859 1.0 0.51233161 0.51233161 0.24420920 1.0 0.51315372 0.51315372 0.26048982 1.0 0.51397583 0.51397583 0.27677043 1.0 0.51479793 0.51479793 0.29305104 1.0 0.51562004 0.51562004 0.30933166 1.0 0.51644215 0.51644215 0.32561227 1.0 0.51726426 0.51726426 0.34189289 1.0 0.51808636 0.51808636 0.35817350 1.0 0.51890847 0.51890847 0.37445411 1.0 0.51973058 0.51973058 0.39073473 1.0 0.52055269 0.52055269 0.40701534 1.0 0.52137479 0.52137479 0.42329595 1.0 0.52219690 0.52219690 0.43957657 1.0 0.52301901 0.52301901 0.45585718 1.0 0.52384112 0.52384112 0.47213779 1.0 0.52384112 0.52384112 0.47213779 1.0 0.51589408 0.51589408 0.48142520 1.0 0.50794704 0.50794704 0.49071260 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50919085 0.49080915 0.50000000 1.0 0.51838171 0.48161829 0.50000000 1.0 0.52757256 0.47242744 0.50000000 1.0 0.53676341 0.46323659 0.50000000 1.0 0.54595427 0.45404573 0.50000000 1.0 0.55514512 0.44485488 0.50000000 1.0 0.56433597 0.43566403 0.50000000 1.0 0.57352682 0.42647318 0.50000000 1.0 0.58271768 0.41728232 0.50000000 1.0 0.59190853 0.40809147 0.50000000 1.0 0.60109938 0.39890062 0.50000000 1.0 0.61029024 0.38970976 0.50000000 1.0 0.61948109 0.38051891 0.50000000 1.0 0.62867194 0.37132806 0.50000000 1.0 0.63786280 0.36213720 0.50000000 1.0 0.64705365 0.35294635 0.50000000 1.0 0.65624450 0.34375550 0.50000000 1.0 0.66543535 0.33456465 0.50000000 1.0 0.33456465 -0.33456465 0.50000000 1.0 0.32527118 -0.32527118 0.50000000 1.0 0.31597772 -0.31597772 0.50000000 1.0 0.30668426 -0.30668426 0.50000000 1.0 0.29739080 -0.29739080 0.50000000 1.0 0.28809733 -0.28809733 0.50000000 1.0 0.27880387 -0.27880387 0.50000000 1.0 0.26951041 -0.26951041 0.50000000 1.0 0.26021695 -0.26021695 0.50000000 1.0 0.25092348 -0.25092348 0.50000000 1.0 0.24163002 -0.24163002 0.50000000 1.0 0.23233656 -0.23233656 0.50000000 1.0 0.22304310 -0.22304310 0.50000000 1.0 0.21374963 -0.21374963 0.50000000 1.0 0.20445617 -0.20445617 0.50000000 1.0 0.19516271 -0.19516271 0.50000000 1.0 0.18586925 -0.18586925 0.50000000 1.0 0.17657579 -0.17657579 0.50000000 1.0 0.16728232 -0.16728232 0.50000000 1.0 0.15798886 -0.15798886 0.50000000 1.0 0.14869540 -0.14869540 0.50000000 1.0 0.13940194 -0.13940194 0.50000000 1.0 0.13010847 -0.13010847 0.50000000 1.0 0.12081501 -0.12081501 0.50000000 1.0 0.11152155 -0.11152155 0.50000000 1.0 0.10222809 -0.10222809 0.50000000 1.0 0.09293462 -0.09293462 0.50000000 1.0 0.08364116 -0.08364116 0.50000000 1.0 0.07434770 -0.07434770 0.50000000 1.0 0.06505424 -0.06505424 0.50000000 1.0 0.05576077 -0.05576077 0.50000000 1.0 0.04646731 -0.04646731 0.50000000 1.0 0.03717385 -0.03717385 0.50000000 1.0 0.02788039 -0.02788039 0.50000000 1.0 0.01858692 -0.01858692 0.50000000 1.0 0.00929346 -0.00929346 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01535996 0.01535996 0.50089878 1.0 0.03071993 0.03071993 0.50179756 1.0 0.04607989 0.04607989 0.50269634 1.0 0.06143986 0.06143986 0.50359512 1.0 0.07679982 0.07679982 0.50449390 1.0 0.09215978 0.09215978 0.50539269 1.0 0.10751975 0.10751975 0.50629147 1.0 0.12287971 0.12287971 0.50719025 1.0 0.13823968 0.13823968 0.50808903 1.0 0.15359964 0.15359964 0.50898781 1.0 0.16895960 0.16895960 0.50988659 1.0 0.18431957 0.18431957 0.51078537 1.0 0.19967953 0.19967953 0.51168415 1.0 0.21503950 0.21503950 0.51258293 1.0 0.23039946 0.23039946 0.51348171 1.0 0.24575942 0.24575942 0.51438049 1.0 0.26111939 0.26111939 0.51527927 1.0 0.27647935 0.27647935 0.51617806 1.0 0.29183932 0.29183932 0.51707684 1.0 0.30719928 0.30719928 0.51797562 1.0 0.32255924 0.32255924 0.51887440 1.0 0.33791921 0.33791921 0.51977318 1.0 0.35327917 0.35327917 0.52067196 1.0 0.36863914 0.36863914 0.52157074 1.0 0.38399910 0.38399910 0.52246952 1.0 0.39935906 0.39935906 0.52336830 1.0 0.41471903 0.41471903 0.52426708 1.0 0.43007899 0.43007899 0.52516586 1.0 0.44543896 0.44543896 0.52606464 1.0 0.46079892 0.46079892 0.52696343 1.0 0.47615888 0.47615888 0.52786221 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50917268 0.49082732 0.00000000 1.0 0.51834536 0.48165464 0.00000000 1.0 0.52751804 0.47248196 0.00000000 1.0 0.53669073 0.46330927 0.00000000 1.0 0.54586341 0.45413659 0.00000000 1.0 0.55503609 0.44496391 0.00000000 1.0 0.56420877 0.43579123 0.00000000 1.0 0.57338145 0.42661855 0.00000000 1.0 0.58255413 0.41744587 0.00000000 1.0 0.59172681 0.40827319 0.00000000 1.0 0.60089949 0.39910051 0.00000000 1.0 0.61007218 0.38992782 0.00000000 1.0 0.61924486 0.38075514 0.00000000 1.0 0.62841754 0.37158246 0.00000000 1.0 0.63759022 0.36240978 0.00000000 1.0 0.64676290 0.35323710 0.00000000 1.0 0.65593558 0.34406442 0.00000000 1.0 0.34406442 -0.34406442 0.00000000 1.0 0.33476538 -0.33476538 0.00000000 1.0 0.32546634 -0.32546634 0.00000000 1.0 0.31616730 -0.31616730 0.00000000 1.0 0.30686826 -0.30686826 0.00000000 1.0 0.29756923 -0.29756923 0.00000000 1.0 0.28827019 -0.28827019 0.00000000 1.0 0.27897115 -0.27897115 0.00000000 1.0 0.26967211 -0.26967211 0.00000000 1.0 0.26037307 -0.26037307 0.00000000 1.0 0.25107403 -0.25107403 0.00000000 1.0 0.24177500 -0.24177500 0.00000000 1.0 0.23247596 -0.23247596 0.00000000 1.0 0.22317692 -0.22317692 0.00000000 1.0 0.21387788 -0.21387788 0.00000000 1.0 0.20457884 -0.20457884 0.00000000 1.0 0.19527980 -0.19527980 0.00000000 1.0 0.18598077 -0.18598077 0.00000000 1.0 0.17668173 -0.17668173 0.00000000 1.0 0.16738269 -0.16738269 0.00000000 1.0 0.15808365 -0.15808365 0.00000000 1.0 0.14878461 -0.14878461 0.00000000 1.0 0.13948557 -0.13948557 0.00000000 1.0 0.13018654 -0.13018654 0.00000000 1.0 0.12088750 -0.12088750 0.00000000 1.0 0.11158846 -0.11158846 0.00000000 1.0 0.10228942 -0.10228942 0.00000000 1.0 0.09299038 -0.09299038 0.00000000 1.0 0.08369134 -0.08369134 0.00000000 1.0 0.07439231 -0.07439231 0.00000000 1.0 0.06509327 -0.06509327 0.00000000 1.0 0.05579423 -0.05579423 0.00000000 1.0 0.04649519 -0.04649519 0.00000000 1.0 0.03719615 -0.03719615 0.00000000 1.0 0.02789711 -0.02789711 0.00000000 1.0 0.01859808 -0.01859808 0.00000000 1.0 0.00929904 -0.00929904 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.00000000 0.00000000 1.0 0.03225806 0.00000000 0.00000000 1.0 0.04838710 0.00000000 0.00000000 1.0 0.06451613 0.00000000 0.00000000 1.0 0.08064516 -0.00000000 0.00000000 1.0 0.09677419 0.00000000 0.00000000 1.0 0.11290323 -0.00000000 -0.00000000 1.0 0.12903226 0.00000000 0.00000000 1.0 0.14516129 0.00000000 0.00000000 1.0 0.16129032 -0.00000000 0.00000000 1.0 0.17741935 -0.00000000 0.00000000 1.0 0.19354839 0.00000000 0.00000000 1.0 0.20967742 0.00000000 0.00000000 1.0 0.22580645 -0.00000000 -0.00000000 1.0 0.24193548 -0.00000000 0.00000000 1.0 0.25806452 0.00000000 0.00000000 1.0 0.27419355 -0.00000000 0.00000000 1.0 0.29032258 0.00000000 0.00000000 1.0 0.30645161 0.00000000 0.00000000 1.0 0.32258065 -0.00000000 0.00000000 1.0 0.33870968 0.00000000 0.00000000 1.0 0.35483871 -0.00000000 0.00000000 1.0 0.37096774 0.00000000 0.00000000 1.0 0.38709677 0.00000000 0.00000000 1.0 0.40322581 -0.00000000 0.00000000 1.0 0.41935484 0.00000000 0.00000000 1.0 0.43548387 0.00000000 0.00000000 1.0 0.45161290 -0.00000000 -0.00000000 1.0 0.46774194 0.00000000 0.00000000 1.0 0.48387097 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48837209 -0.00000000 0.48837209 1.0 0.47674419 0.00000000 0.47674419 1.0 0.46511628 -0.00000000 0.46511628 1.0 0.45348837 -0.00000000 0.45348837 1.0 0.44186047 0.00000000 0.44186047 1.0 0.43023256 -0.00000000 0.43023256 1.0 0.41860465 -0.00000000 0.41860465 1.0 0.40697674 0.00000000 0.40697674 1.0 0.39534884 0.00000000 0.39534884 1.0 0.38372093 -0.00000000 0.38372093 1.0 0.37209302 0.00000000 0.37209302 1.0 0.36046512 0.00000000 0.36046512 1.0 0.34883721 0.00000000 0.34883721 1.0 0.33720930 0.00000000 0.33720930 1.0 0.32558140 0.00000000 0.32558140 1.0 0.31395349 0.00000000 0.31395349 1.0 0.30232558 -0.00000000 0.30232558 1.0 0.29069767 -0.00000000 0.29069767 1.0 0.27906977 -0.00000000 0.27906977 1.0 0.26744186 -0.00000000 0.26744186 1.0 0.25581395 0.00000000 0.25581395 1.0 0.24418605 -0.00000000 0.24418605 1.0 0.23255814 0.00000000 0.23255814 1.0 0.22093023 0.00000000 0.22093023 1.0 0.20930233 0.00000000 0.20930233 1.0 0.19767442 0.00000000 0.19767442 1.0 0.18604651 0.00000000 0.18604651 1.0 0.17441860 0.00000000 0.17441860 1.0 0.16279070 -0.00000000 0.16279070 1.0 0.15116279 0.00000000 0.15116279 1.0 0.13953488 0.00000000 0.13953488 1.0 0.12790698 0.00000000 0.12790698 1.0 0.11627907 -0.00000000 0.11627907 1.0 0.10465116 -0.00000000 0.10465116 1.0 0.09302326 0.00000000 0.09302326 1.0 0.08139535 -0.00000000 0.08139535 1.0 0.06976744 -0.00000000 0.06976744 1.0 0.05813953 -0.00000000 0.05813953 1.0 0.04651163 -0.00000000 0.04651163 1.0 0.03488372 -0.00000000 0.03488372 1.0 0.02325581 0.00000000 0.02325581 1.0 0.01162791 0.00000000 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0