! Pwscf input file created with ciftopw.py ! Compound: Hf(SiNi)2 &control calculation = 'bands' prefix = 'HfxSiNix2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3976881434910169 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7689865290587683 celldm(5) = -0.7689865290587683 celldm(6) = 0.5379730581175365 nat = 5 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-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 381 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00833333 1.0 0.00000000 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.05833333 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.09166667 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.10833333 1.0 0.00000000 0.00000000 0.11666667 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.13333333 1.0 0.00000000 0.00000000 0.14166667 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.15833333 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.18333333 1.0 0.00000000 0.00000000 0.19166667 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.21666667 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.23333333 1.0 0.00000000 0.00000000 0.24166667 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.25833333 1.0 0.00000000 0.00000000 0.26666667 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.28333333 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.30833333 1.0 0.00000000 0.00000000 0.31666667 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34166667 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.35833333 1.0 0.00000000 0.00000000 0.36666667 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.38333333 1.0 0.00000000 0.00000000 0.39166667 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.40833333 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.43333333 1.0 0.00000000 0.00000000 0.44166667 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.46666667 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.48333333 1.0 0.00000000 0.00000000 0.49166667 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00834480 0.00834480 0.50000000 1.0 -0.01668961 0.01668961 0.50000000 1.0 -0.02503441 0.02503441 0.50000000 1.0 -0.03337921 0.03337921 0.50000000 1.0 -0.04172401 0.04172401 0.50000000 1.0 -0.05006882 0.05006882 0.50000000 1.0 -0.05841362 0.05841362 0.50000000 1.0 -0.06675842 0.06675842 0.50000000 1.0 -0.07510322 0.07510322 0.50000000 1.0 -0.07510322 0.07510322 0.50000000 1.0 -0.08100457 0.08100457 0.49409866 1.0 -0.08690591 0.08690591 0.48819731 1.0 -0.09280726 0.09280726 0.48229597 1.0 -0.09870860 0.09870860 0.47639462 1.0 -0.10460994 0.10460994 0.47049328 1.0 -0.11051129 0.11051129 0.46459194 1.0 -0.11641263 0.11641263 0.45869059 1.0 -0.12231398 0.12231398 0.45278925 1.0 -0.12821532 0.12821532 0.44688790 1.0 -0.13411667 0.13411667 0.44098656 1.0 -0.14001801 0.14001801 0.43508521 1.0 -0.14591935 0.14591935 0.42918387 1.0 -0.15182070 0.15182070 0.42328253 1.0 -0.15772204 0.15772204 0.41738118 1.0 -0.16362339 0.16362339 0.41147984 1.0 -0.16952473 0.16952473 0.40557849 1.0 -0.17542607 0.17542607 0.39967715 1.0 -0.18132742 0.18132742 0.39377581 1.0 -0.18722876 0.18722876 0.38787446 1.0 -0.19313011 0.19313011 0.38197312 1.0 -0.19903145 0.19903145 0.37607177 1.0 -0.20493279 0.20493279 0.37017043 1.0 -0.21083414 0.21083414 0.36426909 1.0 -0.21673548 0.21673548 0.35836774 1.0 -0.22263683 0.22263683 0.35246640 1.0 -0.22853817 0.22853817 0.34656505 1.0 -0.23443952 0.23443952 0.34066371 1.0 -0.24034086 0.24034086 0.33476236 1.0 -0.24624220 0.24624220 0.32886102 1.0 -0.25214355 0.25214355 0.32295968 1.0 -0.25804489 0.25804489 0.31705833 1.0 -0.26394624 0.26394624 0.31115699 1.0 -0.26984758 0.26984758 0.30525564 1.0 -0.27574892 0.27574892 0.29935430 1.0 -0.28165027 0.28165027 0.29345296 1.0 -0.28755161 0.28755161 0.28755161 1.0 -0.28755161 0.28755161 0.28755161 1.0 -0.28168321 0.28168321 0.28168321 1.0 -0.27581481 0.27581481 0.27581481 1.0 -0.26994641 0.26994641 0.26994641 1.0 -0.26407801 0.26407801 0.26407801 1.0 -0.25820961 0.25820961 0.25820961 1.0 -0.25234121 0.25234121 0.25234121 1.0 -0.24647281 0.24647281 0.24647281 1.0 -0.24060441 0.24060441 0.24060441 1.0 -0.23473601 0.23473601 0.23473601 1.0 -0.22886761 0.22886761 0.22886761 1.0 -0.22299921 0.22299921 0.22299921 1.0 -0.21713081 0.21713081 0.21713081 1.0 -0.21126241 0.21126241 0.21126241 1.0 -0.20539401 0.20539401 0.20539401 1.0 -0.19952561 0.19952561 0.19952561 1.0 -0.19365721 0.19365721 0.19365721 1.0 -0.18778881 0.18778881 0.18778881 1.0 -0.18192041 0.18192041 0.18192041 1.0 -0.17605201 0.17605201 0.17605201 1.0 -0.17018361 0.17018361 0.17018361 1.0 -0.16431521 0.16431521 0.16431521 1.0 -0.15844681 0.15844681 0.15844681 1.0 -0.15257841 0.15257841 0.15257841 1.0 -0.14671001 0.14671001 0.14671001 1.0 -0.14084161 0.14084161 0.14084161 1.0 -0.13497321 0.13497321 0.13497321 1.0 -0.12910481 0.12910481 0.12910481 1.0 -0.12323641 0.12323641 0.12323641 1.0 -0.11736800 0.11736800 0.11736800 1.0 -0.11149960 0.11149960 0.11149960 1.0 -0.10563120 0.10563120 0.10563120 1.0 -0.09976280 0.09976280 0.09976280 1.0 -0.09389440 0.09389440 0.09389440 1.0 -0.08802600 0.08802600 0.08802600 1.0 -0.08215760 0.08215760 0.08215760 1.0 -0.07628920 0.07628920 0.07628920 1.0 -0.07042080 0.07042080 0.07042080 1.0 -0.06455240 0.06455240 0.06455240 1.0 -0.05868400 0.05868400 0.05868400 1.0 -0.05281560 0.05281560 0.05281560 1.0 -0.04694720 0.04694720 0.04694720 1.0 -0.04107880 0.04107880 0.04107880 1.0 -0.03521040 0.03521040 0.03521040 1.0 -0.02934200 0.02934200 0.02934200 1.0 -0.02347360 0.02347360 0.02347360 1.0 -0.01760520 0.01760520 0.01760520 1.0 -0.01173680 0.01173680 0.01173680 1.0 -0.00586840 0.00586840 0.00586840 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 -0.01515152 1.0 0.03030303 0.03030303 -0.03030303 1.0 0.04545455 0.04545455 -0.04545455 1.0 0.06060606 0.06060606 -0.06060606 1.0 0.07575758 0.07575758 -0.07575758 1.0 0.09090909 0.09090909 -0.09090909 1.0 0.10606061 0.10606061 -0.10606061 1.0 0.12121212 0.12121212 -0.12121212 1.0 0.13636364 0.13636364 -0.13636364 1.0 0.15151515 0.15151515 -0.15151515 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.18181818 0.18181818 -0.18181818 1.0 0.19696970 0.19696970 -0.19696970 1.0 0.21212121 0.21212121 -0.21212121 1.0 0.22727273 0.22727273 -0.22727273 1.0 0.24242424 0.24242424 -0.24242424 1.0 0.25757576 0.25757576 -0.25757576 1.0 0.27272727 0.27272727 -0.27272727 1.0 0.28787879 0.28787879 -0.28787879 1.0 0.30303030 0.30303030 -0.30303030 1.0 0.31818182 0.31818182 -0.31818182 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.34848485 0.34848485 -0.34848485 1.0 0.36363636 0.36363636 -0.36363636 1.0 0.37878788 0.37878788 -0.37878788 1.0 0.39393939 0.39393939 -0.39393939 1.0 0.40909091 0.40909091 -0.40909091 1.0 0.42424242 0.42424242 -0.42424242 1.0 0.43939394 0.43939394 -0.43939394 1.0 0.45454545 0.45454545 -0.45454545 1.0 0.46969697 0.46969697 -0.46969697 1.0 0.48484848 0.48484848 -0.48484848 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49409866 0.50590134 -0.49409866 1.0 0.48819731 0.51180269 -0.48819731 1.0 0.48229597 0.51770403 -0.48229597 1.0 0.47639462 0.52360538 -0.47639462 1.0 0.47049328 0.52950672 -0.47049328 1.0 0.46459194 0.53540806 -0.46459194 1.0 0.45869059 0.54130941 -0.45869059 1.0 0.45278925 0.54721075 -0.45278925 1.0 0.44688790 0.55311210 -0.44688790 1.0 0.44098656 0.55901344 -0.44098656 1.0 0.43508521 0.56491479 -0.43508521 1.0 0.42918387 0.57081613 -0.42918387 1.0 0.42328253 0.57671747 -0.42328253 1.0 0.41738118 0.58261882 -0.41738118 1.0 0.41147984 0.58852016 -0.41147984 1.0 0.40557849 0.59442151 -0.40557849 1.0 0.39967715 0.60032285 -0.39967715 1.0 0.39377581 0.60622419 -0.39377581 1.0 0.38787446 0.61212554 -0.38787446 1.0 0.38197312 0.61802688 -0.38197312 1.0 0.37607177 0.62392823 -0.37607177 1.0 0.37017043 0.62982957 -0.37017043 1.0 0.36426909 0.63573091 -0.36426909 1.0 0.35836774 0.64163226 -0.35836774 1.0 0.35246640 0.64753360 -0.35246640 1.0 0.34656505 0.65343495 -0.34656505 1.0 0.34066371 0.65933629 -0.34066371 1.0 0.33476236 0.66523764 -0.33476236 1.0 0.32886102 0.67113898 -0.32886102 1.0 0.32295968 0.67704032 -0.32295968 1.0 0.31705833 0.68294167 -0.31705833 1.0 0.31115699 0.68884301 -0.31115699 1.0 0.30525564 0.69474436 -0.30525564 1.0 0.29935430 0.70064570 -0.29935430 1.0 0.29345296 0.70654704 -0.29345296 1.0 0.28755161 0.71244839 -0.28755161 1.0 0.28755161 0.71244839 -0.28755161 1.0 0.27157652 0.70064570 -0.27157652 1.0 0.25560143 0.68884301 -0.25560143 1.0 0.23962634 0.67704032 -0.23962634 1.0 0.22365125 0.66523764 -0.22365125 1.0 0.20767616 0.65343495 -0.20767616 1.0 0.19170107 0.64163226 -0.19170107 1.0 0.17572599 0.62982957 -0.17572599 1.0 0.15975090 0.61802688 -0.15975090 1.0 0.14377581 0.60622419 -0.14377581 1.0 0.12780072 0.59442151 -0.12780072 1.0 0.11182563 0.58261882 -0.11182563 1.0 0.09585054 0.57081613 -0.09585054 1.0 0.07987545 0.55901344 -0.07987545 1.0 0.06390036 0.54721075 -0.06390036 1.0 0.04792527 0.53540806 -0.04792527 1.0 0.03195018 0.52360538 -0.03195018 1.0 0.01597509 0.51180269 -0.01597509 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00595238 0.49404762 0.00595238 1.0 0.01190476 0.48809524 0.01190476 1.0 0.01785714 0.48214286 0.01785714 1.0 0.02380952 0.47619048 0.02380952 1.0 0.02976190 0.47023810 0.02976190 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04166667 0.45833333 0.04166667 1.0 0.04761905 0.45238095 0.04761905 1.0 0.05357143 0.44642857 0.05357143 1.0 0.05952381 0.44047619 0.05952381 1.0 0.06547619 0.43452381 0.06547619 1.0 0.07142857 0.42857143 0.07142857 1.0 0.07738095 0.42261905 0.07738095 1.0 0.08333333 0.41666667 0.08333333 1.0 0.08928571 0.41071429 0.08928571 1.0 0.09523810 0.40476190 0.09523810 1.0 0.10119048 0.39880952 0.10119048 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11309524 0.38690476 0.11309524 1.0 0.11904762 0.38095238 0.11904762 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13095238 0.36904762 0.13095238 1.0 0.13690476 0.36309524 0.13690476 1.0 0.14285714 0.35714286 0.14285714 1.0 0.14880952 0.35119048 0.14880952 1.0 0.15476190 0.34523810 0.15476190 1.0 0.16071429 0.33928571 0.16071429 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17261905 0.32738095 0.17261905 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18452381 0.31547619 0.18452381 1.0 0.19047619 0.30952381 0.19047619 1.0 0.19642857 0.30357143 0.19642857 1.0 0.20238095 0.29761905 0.20238095 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22023810 0.27976190 0.22023810 1.0 0.22619048 0.27380952 0.22619048 1.0 0.23214286 0.26785714 0.23214286 1.0 0.23809524 0.26190476 0.23809524 1.0 0.24404762 0.25595238 0.24404762 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26315789 0.26315789 0.23288930 1.0 0.27631579 0.27631579 0.21577861 1.0 0.28947368 0.28947368 0.19866791 1.0 0.30263158 0.30263158 0.18155722 1.0 0.31578947 0.31578947 0.16444652 1.0 0.32894737 0.32894737 0.14733582 1.0 0.34210526 0.34210526 0.13022513 1.0 0.35526316 0.35526316 0.11311443 1.0 0.36842105 0.36842105 0.09600374 1.0 0.38157895 0.38157895 0.07889304 1.0 0.39473684 0.39473684 0.06178234 1.0 0.40789474 0.40789474 0.04467165 1.0 0.42105263 0.42105263 0.02756095 1.0 0.43421053 0.43421053 0.01045026 1.0 0.44736842 0.44736842 -0.00666044 1.0 0.46052632 0.46052632 -0.02377114 1.0 0.47368421 0.47368421 -0.04088183 1.0 0.48684211 0.48684211 -0.05799253 1.0 0.50000000 0.50000000 -0.07510322 1.0 0.50000000 0.50000000 -0.07510322 1.0 0.50000000 0.50000000 -0.08343453 1.0 0.50000000 0.50000000 -0.09176584 1.0 0.50000000 0.50000000 -0.10009715 1.0 0.50000000 0.50000000 -0.10842846 1.0 0.50000000 0.50000000 -0.11675977 1.0 0.50000000 0.50000000 -0.12509108 1.0 0.50000000 0.50000000 -0.13342239 1.0 0.50000000 0.50000000 -0.14175370 1.0 0.50000000 0.50000000 -0.15008501 1.0 0.50000000 0.50000000 -0.15841632 1.0 0.50000000 0.50000000 -0.16674763 1.0 0.50000000 0.50000000 -0.17507894 1.0 0.50000000 0.50000000 -0.18341025 1.0 0.50000000 0.50000000 -0.19174155 1.0 0.50000000 0.50000000 -0.20007286 1.0 0.50000000 0.50000000 -0.20840417 1.0 0.50000000 0.50000000 -0.21673548 1.0 0.50000000 0.50000000 -0.22506679 1.0 0.50000000 0.50000000 -0.23339810 1.0 0.50000000 0.50000000 -0.24172941 1.0 0.50000000 0.50000000 -0.25006072 1.0 0.50000000 0.50000000 -0.25839203 1.0 0.50000000 0.50000000 -0.26672334 1.0 0.50000000 0.50000000 -0.27505465 1.0 0.50000000 0.50000000 -0.28338596 1.0 0.50000000 0.50000000 -0.29171727 1.0 0.50000000 0.50000000 -0.30004858 1.0 0.50000000 0.50000000 -0.30837989 1.0 0.50000000 0.50000000 -0.31671119 1.0 0.50000000 0.50000000 -0.32504250 1.0 0.50000000 0.50000000 -0.33337381 1.0 0.50000000 0.50000000 -0.34170512 1.0 0.50000000 0.50000000 -0.35003643 1.0 0.50000000 0.50000000 -0.35836774 1.0 0.50000000 0.50000000 -0.36669905 1.0 0.50000000 0.50000000 -0.37503036 1.0 0.50000000 0.50000000 -0.38336167 1.0 0.50000000 0.50000000 -0.39169298 1.0 0.50000000 0.50000000 -0.40002429 1.0 0.50000000 0.50000000 -0.40835560 1.0 0.50000000 0.50000000 -0.41668691 1.0 0.50000000 0.50000000 -0.42501822 1.0 0.50000000 0.50000000 -0.43334953 1.0 0.50000000 0.50000000 -0.44168083 1.0 0.50000000 0.50000000 -0.45001214 1.0 0.50000000 0.50000000 -0.45834345 1.0 0.50000000 0.50000000 -0.46667476 1.0 0.50000000 0.50000000 -0.47500607 1.0 0.50000000 0.50000000 -0.48333738 1.0 0.50000000 0.50000000 -0.49166869 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01470588 0.01470588 0.48529412 1.0 0.02941176 0.02941176 0.47058824 1.0 0.04411765 0.04411765 0.45588235 1.0 0.05882353 0.05882353 0.44117647 1.0 0.07352941 0.07352941 0.42647059 1.0 0.08823529 0.08823529 0.41176471 1.0 0.10294118 0.10294118 0.39705882 1.0 0.11764706 0.11764706 0.38235294 1.0 0.13235294 0.13235294 0.36764706 1.0 0.14705882 0.14705882 0.35294118 1.0 0.16176471 0.16176471 0.33823529 1.0 0.17647059 0.17647059 0.32352941 1.0 0.19117647 0.19117647 0.30882353 1.0 0.20588235 0.20588235 0.29411765 1.0 0.22058824 0.22058824 0.27941176 1.0 0.23529412 0.23529412 0.26470588 1.0 0.25000000 0.25000000 0.25000000 1.0