! Pwscf input file created with ciftopw.py ! Compound: HfVGe &control calculation = 'bands' prefix = 'HfVGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4399973041984442 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8811809690919766 celldm(5) = -0.8811809690919766 celldm(6) = 0.7623619381839533 nat = 6 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 358 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 -0.00674203 0.00674203 0.50000000 1.0 -0.01348407 0.01348407 0.50000000 1.0 -0.02022610 0.02022610 0.50000000 1.0 -0.02696813 0.02696813 0.50000000 1.0 -0.03371017 0.03371017 0.50000000 1.0 -0.03371017 0.03371017 0.50000000 1.0 -0.03953879 0.03953879 0.49417138 1.0 -0.04536741 0.04536741 0.48834275 1.0 -0.05119604 0.05119604 0.48251413 1.0 -0.05702466 0.05702466 0.47668551 1.0 -0.06285328 0.06285328 0.47085689 1.0 -0.06868190 0.06868190 0.46502826 1.0 -0.07451053 0.07451053 0.45919964 1.0 -0.08033915 0.08033915 0.45337102 1.0 -0.08616777 0.08616777 0.44754239 1.0 -0.09199640 0.09199640 0.44171377 1.0 -0.09782502 0.09782502 0.43588515 1.0 -0.10365364 0.10365364 0.43005653 1.0 -0.10948226 0.10948226 0.42422790 1.0 -0.11531089 0.11531089 0.41839928 1.0 -0.12113951 0.12113951 0.41257066 1.0 -0.12696813 0.12696813 0.40674203 1.0 -0.13279676 0.13279676 0.40091341 1.0 -0.13862538 0.13862538 0.39508479 1.0 -0.14445400 0.14445400 0.38925616 1.0 -0.15028263 0.15028263 0.38342754 1.0 -0.15611125 0.15611125 0.37759892 1.0 -0.16193987 0.16193987 0.37177030 1.0 -0.16776849 0.16776849 0.36594167 1.0 -0.17359712 0.17359712 0.36011305 1.0 -0.17942574 0.17942574 0.35428443 1.0 -0.18525436 0.18525436 0.34845580 1.0 -0.19108299 0.19108299 0.34262718 1.0 -0.19691161 0.19691161 0.33679856 1.0 -0.20274023 0.20274023 0.33096994 1.0 -0.20856885 0.20856885 0.32514131 1.0 -0.21439748 0.21439748 0.31931269 1.0 -0.22022610 0.22022610 0.31348407 1.0 -0.22605472 0.22605472 0.30765544 1.0 -0.23188335 0.23188335 0.30182682 1.0 -0.23771197 0.23771197 0.29599820 1.0 -0.24354059 0.24354059 0.29016958 1.0 -0.24936921 0.24936921 0.28434095 1.0 -0.25519784 0.25519784 0.27851233 1.0 -0.26102646 0.26102646 0.27268371 1.0 -0.26685508 0.26685508 0.26685508 1.0 -0.26685508 0.26685508 0.26685508 1.0 -0.26105389 0.26105389 0.26105389 1.0 -0.25525269 0.25525269 0.25525269 1.0 -0.24945149 0.24945149 0.24945149 1.0 -0.24365029 0.24365029 0.24365029 1.0 -0.23784910 0.23784910 0.23784910 1.0 -0.23204790 0.23204790 0.23204790 1.0 -0.22624670 0.22624670 0.22624670 1.0 -0.22044550 0.22044550 0.22044550 1.0 -0.21464431 0.21464431 0.21464431 1.0 -0.20884311 0.20884311 0.20884311 1.0 -0.20304191 0.20304191 0.20304191 1.0 -0.19724071 0.19724071 0.19724071 1.0 -0.19143952 0.19143952 0.19143952 1.0 -0.18563832 0.18563832 0.18563832 1.0 -0.17983712 0.17983712 0.17983712 1.0 -0.17403592 0.17403592 0.17403592 1.0 -0.16823473 0.16823473 0.16823473 1.0 -0.16243353 0.16243353 0.16243353 1.0 -0.15663233 0.15663233 0.15663233 1.0 -0.15083113 0.15083113 0.15083113 1.0 -0.14502994 0.14502994 0.14502994 1.0 -0.13922874 0.13922874 0.13922874 1.0 -0.13342754 0.13342754 0.13342754 1.0 -0.12762634 0.12762634 0.12762634 1.0 -0.12182515 0.12182515 0.12182515 1.0 -0.11602395 0.11602395 0.11602395 1.0 -0.11022275 0.11022275 0.11022275 1.0 -0.10442155 0.10442155 0.10442155 1.0 -0.09862036 0.09862036 0.09862036 1.0 -0.09281916 0.09281916 0.09281916 1.0 -0.08701796 0.08701796 0.08701796 1.0 -0.08121676 0.08121676 0.08121676 1.0 -0.07541557 0.07541557 0.07541557 1.0 -0.06961437 0.06961437 0.06961437 1.0 -0.06381317 0.06381317 0.06381317 1.0 -0.05801197 0.05801197 0.05801197 1.0 -0.05221078 0.05221078 0.05221078 1.0 -0.04640958 0.04640958 0.04640958 1.0 -0.04060838 0.04060838 0.04060838 1.0 -0.03480718 0.03480718 0.03480718 1.0 -0.02900599 0.02900599 0.02900599 1.0 -0.02320479 0.02320479 0.02320479 1.0 -0.01740359 0.01740359 0.01740359 1.0 -0.01160239 0.01160239 0.01160239 1.0 -0.00580120 0.00580120 0.00580120 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.02272727 -0.02272727 1.0 0.04545455 0.04545455 -0.04545455 1.0 0.06818182 0.06818182 -0.06818182 1.0 0.09090909 0.09090909 -0.09090909 1.0 0.11363636 0.11363636 -0.11363636 1.0 0.13636364 0.13636364 -0.13636364 1.0 0.15909091 0.15909091 -0.15909091 1.0 0.18181818 0.18181818 -0.18181818 1.0 0.20454545 0.20454545 -0.20454545 1.0 0.22727273 0.22727273 -0.22727273 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.27272727 0.27272727 -0.27272727 1.0 0.29545455 0.29545455 -0.29545455 1.0 0.31818182 0.31818182 -0.31818182 1.0 0.34090909 0.34090909 -0.34090909 1.0 0.36363636 0.36363636 -0.36363636 1.0 0.38636364 0.38636364 -0.38636364 1.0 0.40909091 0.40909091 -0.40909091 1.0 0.43181818 0.43181818 -0.43181818 1.0 0.45454545 0.45454545 -0.45454545 1.0 0.47727273 0.47727273 -0.47727273 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49417138 0.50582862 -0.49417138 1.0 0.48834275 0.51165725 -0.48834275 1.0 0.48251413 0.51748587 -0.48251413 1.0 0.47668551 0.52331449 -0.47668551 1.0 0.47085689 0.52914311 -0.47085689 1.0 0.46502826 0.53497174 -0.46502826 1.0 0.45919964 0.54080036 -0.45919964 1.0 0.45337102 0.54662898 -0.45337102 1.0 0.44754239 0.55245761 -0.44754239 1.0 0.44171377 0.55828623 -0.44171377 1.0 0.43588515 0.56411485 -0.43588515 1.0 0.43005653 0.56994347 -0.43005653 1.0 0.42422790 0.57577210 -0.42422790 1.0 0.41839928 0.58160072 -0.41839928 1.0 0.41257066 0.58742934 -0.41257066 1.0 0.40674203 0.59325797 -0.40674203 1.0 0.40091341 0.59908659 -0.40091341 1.0 0.39508479 0.60491521 -0.39508479 1.0 0.38925616 0.61074384 -0.38925616 1.0 0.38342754 0.61657246 -0.38342754 1.0 0.37759892 0.62240108 -0.37759892 1.0 0.37177030 0.62822970 -0.37177030 1.0 0.36594167 0.63405833 -0.36594167 1.0 0.36011305 0.63988695 -0.36011305 1.0 0.35428443 0.64571557 -0.35428443 1.0 0.34845580 0.65154420 -0.34845580 1.0 0.34262718 0.65737282 -0.34262718 1.0 0.33679856 0.66320144 -0.33679856 1.0 0.33096994 0.66903006 -0.33096994 1.0 0.32514131 0.67485869 -0.32514131 1.0 0.31931269 0.68068731 -0.31931269 1.0 0.31348407 0.68651593 -0.31348407 1.0 0.30765544 0.69234456 -0.30765544 1.0 0.30182682 0.69817318 -0.30182682 1.0 0.29599820 0.70400180 -0.29599820 1.0 0.29016958 0.70983042 -0.29016958 1.0 0.28434095 0.71565905 -0.28434095 1.0 0.27851233 0.72148767 -0.27851233 1.0 0.27268371 0.72731629 -0.27268371 1.0 0.26685508 0.73314492 -0.26685508 1.0 0.26685508 0.73314492 -0.26685508 1.0 0.24461716 0.71371617 -0.24461716 1.0 0.22237924 0.69428743 -0.22237924 1.0 0.20014131 0.67485869 -0.20014131 1.0 0.17790339 0.65542994 -0.17790339 1.0 0.15566547 0.63600120 -0.15566547 1.0 0.13342754 0.61657246 -0.13342754 1.0 0.11118962 0.59714372 -0.11118962 1.0 0.08895169 0.57771497 -0.08895169 1.0 0.06671377 0.55828623 -0.06671377 1.0 0.04447585 0.53885749 -0.04447585 1.0 0.02223792 0.51942874 -0.02223792 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00581395 0.49418605 0.00581395 1.0 0.01162791 0.48837209 0.01162791 1.0 0.01744186 0.48255814 0.01744186 1.0 0.02325581 0.47674419 0.02325581 1.0 0.02906977 0.47093023 0.02906977 1.0 0.03488372 0.46511628 0.03488372 1.0 0.04069767 0.45930233 0.04069767 1.0 0.04651163 0.45348837 0.04651163 1.0 0.05232558 0.44767442 0.05232558 1.0 0.05813953 0.44186047 0.05813953 1.0 0.06395349 0.43604651 0.06395349 1.0 0.06976744 0.43023256 0.06976744 1.0 0.07558140 0.42441860 0.07558140 1.0 0.08139535 0.41860465 0.08139535 1.0 0.08720930 0.41279070 0.08720930 1.0 0.09302326 0.40697674 0.09302326 1.0 0.09883721 0.40116279 0.09883721 1.0 0.10465116 0.39534884 0.10465116 1.0 0.11046512 0.38953488 0.11046512 1.0 0.11627907 0.38372093 0.11627907 1.0 0.12209302 0.37790698 0.12209302 1.0 0.12790698 0.37209302 0.12790698 1.0 0.13372093 0.36627907 0.13372093 1.0 0.13953488 0.36046512 0.13953488 1.0 0.14534884 0.35465116 0.14534884 1.0 0.15116279 0.34883721 0.15116279 1.0 0.15697674 0.34302326 0.15697674 1.0 0.16279070 0.33720930 0.16279070 1.0 0.16860465 0.33139535 0.16860465 1.0 0.17441860 0.32558140 0.17441860 1.0 0.18023256 0.31976744 0.18023256 1.0 0.18604651 0.31395349 0.18604651 1.0 0.19186047 0.30813953 0.19186047 1.0 0.19767442 0.30232558 0.19767442 1.0 0.20348837 0.29651163 0.20348837 1.0 0.20930233 0.29069767 0.20930233 1.0 0.21511628 0.28488372 0.21511628 1.0 0.22093023 0.27906977 0.22093023 1.0 0.22674419 0.27325581 0.22674419 1.0 0.23255814 0.26744186 0.23255814 1.0 0.23837209 0.26162791 0.23837209 1.0 0.24418605 0.25581395 0.24418605 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.27083333 0.27083333 0.22635749 1.0 0.29166667 0.29166667 0.20271497 1.0 0.31250000 0.31250000 0.17907246 1.0 0.33333333 0.33333333 0.15542994 1.0 0.35416667 0.35416667 0.13178743 1.0 0.37500000 0.37500000 0.10814492 1.0 0.39583333 0.39583333 0.08450240 1.0 0.41666667 0.41666667 0.06085989 1.0 0.43750000 0.43750000 0.03721737 1.0 0.45833333 0.45833333 0.01357486 1.0 0.47916667 0.47916667 -0.01006765 1.0 0.50000000 0.50000000 -0.03371017 1.0 0.50000000 0.50000000 -0.03371017 1.0 0.50000000 0.50000000 -0.04203677 1.0 0.50000000 0.50000000 -0.05036338 1.0 0.50000000 0.50000000 -0.05868998 1.0 0.50000000 0.50000000 -0.06701658 1.0 0.50000000 0.50000000 -0.07534319 1.0 0.50000000 0.50000000 -0.08366979 1.0 0.50000000 0.50000000 -0.09199640 1.0 0.50000000 0.50000000 -0.10032300 1.0 0.50000000 0.50000000 -0.10864960 1.0 0.50000000 0.50000000 -0.11697621 1.0 0.50000000 0.50000000 -0.12530281 1.0 0.50000000 0.50000000 -0.13362942 1.0 0.50000000 0.50000000 -0.14195602 1.0 0.50000000 0.50000000 -0.15028263 1.0 0.50000000 0.50000000 -0.15860923 1.0 0.50000000 0.50000000 -0.16693583 1.0 0.50000000 0.50000000 -0.17526244 1.0 0.50000000 0.50000000 -0.18358904 1.0 0.50000000 0.50000000 -0.19191565 1.0 0.50000000 0.50000000 -0.20024225 1.0 0.50000000 0.50000000 -0.20856885 1.0 0.50000000 0.50000000 -0.21689546 1.0 0.50000000 0.50000000 -0.22522206 1.0 0.50000000 0.50000000 -0.23354867 1.0 0.50000000 0.50000000 -0.24187527 1.0 0.50000000 0.50000000 -0.25020188 1.0 0.50000000 0.50000000 -0.25852848 1.0 0.50000000 0.50000000 -0.26685508 1.0 0.50000000 0.50000000 -0.27518169 1.0 0.50000000 0.50000000 -0.28350829 1.0 0.50000000 0.50000000 -0.29183490 1.0 0.50000000 0.50000000 -0.30016150 1.0 0.50000000 0.50000000 -0.30848810 1.0 0.50000000 0.50000000 -0.31681471 1.0 0.50000000 0.50000000 -0.32514131 1.0 0.50000000 0.50000000 -0.33346792 1.0 0.50000000 0.50000000 -0.34179452 1.0 0.50000000 0.50000000 -0.35012113 1.0 0.50000000 0.50000000 -0.35844773 1.0 0.50000000 0.50000000 -0.36677433 1.0 0.50000000 0.50000000 -0.37510094 1.0 0.50000000 0.50000000 -0.38342754 1.0 0.50000000 0.50000000 -0.39175415 1.0 0.50000000 0.50000000 -0.40008075 1.0 0.50000000 0.50000000 -0.40840735 1.0 0.50000000 0.50000000 -0.41673396 1.0 0.50000000 0.50000000 -0.42506056 1.0 0.50000000 0.50000000 -0.43338717 1.0 0.50000000 0.50000000 -0.44171377 1.0 0.50000000 0.50000000 -0.45004038 1.0 0.50000000 0.50000000 -0.45836698 1.0 0.50000000 0.50000000 -0.46669358 1.0 0.50000000 0.50000000 -0.47502019 1.0 0.50000000 0.50000000 -0.48334679 1.0 0.50000000 0.50000000 -0.49167340 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.02272727 0.02272727 0.47727273 1.0 0.04545455 0.04545455 0.45454545 1.0 0.06818182 0.06818182 0.43181818 1.0 0.09090909 0.09090909 0.40909091 1.0 0.11363636 0.11363636 0.38636364 1.0 0.13636364 0.13636364 0.36363636 1.0 0.15909091 0.15909091 0.34090909 1.0 0.18181818 0.18181818 0.31818182 1.0 0.20454545 0.20454545 0.29545455 1.0 0.22727273 0.22727273 0.27272727 1.0 0.25000000 0.25000000 0.25000000 1.0