! Pwscf input file created with ciftopw.py ! Compound: Zr2Ni7 &control calculation = 'bands' prefix = 'Zr2Ni7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.9028022834255793 celldm(2) = 1.0000000000000000 celldm(3) = 1.3311923794480853 celldm(4) = 0.1377271290693043 celldm(5) = 0.1377271290693043 celldm(6) = -0.5114301139230141 nat = 9 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 236.00000000 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 359 0.00000000 0.00000000 0.00000000 1.0 0.00719158 0.00719158 0.00131851 1.0 0.01438315 0.01438315 0.00263703 1.0 0.02157473 0.02157473 0.00395554 1.0 0.02876631 0.02876631 0.00527405 1.0 0.03595788 0.03595788 0.00659257 1.0 0.04314946 0.04314946 0.00791108 1.0 0.05034104 0.05034104 0.00922959 1.0 0.05753261 0.05753261 0.01054810 1.0 0.06472419 0.06472419 0.01186662 1.0 0.07191576 0.07191576 0.01318513 1.0 0.07910734 0.07910734 0.01450364 1.0 0.08629892 0.08629892 0.01582216 1.0 0.09349049 0.09349049 0.01714067 1.0 0.10068207 0.10068207 0.01845918 1.0 0.10787365 0.10787365 0.01977770 1.0 0.11506522 0.11506522 0.02109621 1.0 0.12225680 0.12225680 0.02241472 1.0 0.12944838 0.12944838 0.02373323 1.0 0.13663995 0.13663995 0.02505175 1.0 0.14383153 0.14383153 0.02637026 1.0 0.15102311 0.15102311 0.02768877 1.0 0.15821468 0.15821468 0.02900729 1.0 0.16540626 0.16540626 0.03032580 1.0 0.17259783 0.17259783 0.03164431 1.0 0.17978941 0.17978941 0.03296283 1.0 0.18698099 0.18698099 0.03428134 1.0 0.19417256 0.19417256 0.03559985 1.0 0.20136414 0.20136414 0.03691836 1.0 0.20855572 0.20855572 0.03823688 1.0 0.21574729 0.21574729 0.03955539 1.0 0.22293887 0.22293887 0.04087390 1.0 0.23013045 0.23013045 0.04219242 1.0 0.23732202 0.23732202 0.04351093 1.0 0.24451360 0.24451360 0.04482944 1.0 0.25170518 0.25170518 0.04614796 1.0 0.25889675 0.25889675 0.04746647 1.0 0.26608833 0.26608833 0.04878498 1.0 0.27327991 0.27327991 0.05010349 1.0 0.28047148 0.28047148 0.05142201 1.0 0.28766306 0.28766306 0.05274052 1.0 0.29485463 0.29485463 0.05405903 1.0 0.30204621 0.30204621 0.05537755 1.0 0.30923779 0.30923779 0.05669606 1.0 0.31642936 0.31642936 0.05801457 1.0 0.32362094 0.32362094 0.05933309 1.0 0.33081252 0.33081252 0.06065160 1.0 0.33081252 0.33081252 0.06065160 1.0 0.33287363 0.33287363 0.08057318 1.0 0.33493475 0.33493475 0.10049477 1.0 0.33699587 0.33699587 0.12041636 1.0 0.33905698 0.33905698 0.14033794 1.0 0.34111810 0.34111810 0.16025953 1.0 0.34317922 0.34317922 0.18018111 1.0 0.34524033 0.34524033 0.20010270 1.0 0.34730145 0.34730145 0.22002428 1.0 0.34936257 0.34936257 0.23994587 1.0 0.35142368 0.35142368 0.25986746 1.0 0.35348480 0.35348480 0.27978904 1.0 0.35554592 0.35554592 0.29971063 1.0 0.35760703 0.35760703 0.31963221 1.0 0.35966815 0.35966815 0.33955380 1.0 0.36172927 0.36172927 0.35947538 1.0 0.36379038 0.36379038 0.37939697 1.0 0.36585150 0.36585150 0.39931856 1.0 0.36585150 0.36585150 0.39931856 1.0 0.36266614 0.36266614 0.41398520 1.0 0.35948078 0.35948078 0.42865184 1.0 0.35629541 0.35629541 0.44331848 1.0 0.35311005 0.35311005 0.45798512 1.0 0.34992469 0.34992469 0.47265176 1.0 0.34673933 0.34673933 0.48731840 1.0 0.34355397 0.34355397 0.50198504 1.0 0.34036860 0.34036860 0.51665168 1.0 0.33718324 0.33718324 0.53131832 1.0 0.33399788 0.33399788 0.54598496 1.0 0.33081252 0.33081252 0.56065160 1.0 0.32762715 0.32762715 0.57531824 1.0 0.32444179 0.32444179 0.58998488 1.0 0.32125643 0.32125643 0.60465152 1.0 0.31807107 0.31807107 0.61931816 1.0 0.31488571 0.31488571 0.63398480 1.0 0.31170034 0.31170034 0.64865144 1.0 0.30851498 0.30851498 0.66331808 1.0 0.30532962 0.30532962 0.67798472 1.0 0.30214426 0.30214426 0.69265136 1.0 0.29895890 0.29895890 0.70731800 1.0 0.29577353 0.29577353 0.72198464 1.0 0.29577353 0.29577353 0.72198464 1.0 0.28837920 0.28837920 0.71643503 1.0 0.28098486 0.28098486 0.71088541 1.0 0.27359052 0.27359052 0.70533579 1.0 0.26619618 0.26619618 0.69978618 1.0 0.25880184 0.25880184 0.69423656 1.0 0.25140750 0.25140750 0.68868695 1.0 0.24401317 0.24401317 0.68313733 1.0 0.23661883 0.23661883 0.67758771 1.0 0.22922449 0.22922449 0.67203810 1.0 0.22183015 0.22183015 0.66648848 1.0 0.21443581 0.21443581 0.66093887 1.0 0.20704147 0.20704147 0.65538925 1.0 0.19964714 0.19964714 0.64983963 1.0 0.19225280 0.19225280 0.64429002 1.0 0.18485846 0.18485846 0.63874040 1.0 0.17746412 0.17746412 0.63319078 1.0 0.17006978 0.17006978 0.62764117 1.0 0.16267544 0.16267544 0.62209155 1.0 0.15528111 0.15528111 0.61654194 1.0 0.14788677 0.14788677 0.61099232 1.0 0.14049243 0.14049243 0.60544270 1.0 0.13309809 0.13309809 0.59989309 1.0 0.12570375 0.12570375 0.59434347 1.0 0.11830941 0.11830941 0.58879386 1.0 0.11091508 0.11091508 0.58324424 1.0 0.10352074 0.10352074 0.57769462 1.0 0.09612640 0.09612640 0.57214501 1.0 0.08873206 0.08873206 0.56659539 1.0 0.08133772 0.08133772 0.56104578 1.0 0.07394338 0.07394338 0.55549616 1.0 0.06654905 0.06654905 0.54994654 1.0 0.05915471 0.05915471 0.54439693 1.0 0.05176037 0.05176037 0.53884731 1.0 0.04436603 0.04436603 0.53329770 1.0 0.03697169 0.03697169 0.52774808 1.0 0.02957735 0.02957735 0.52219846 1.0 0.02218302 0.02218302 0.51664885 1.0 0.01478868 0.01478868 0.51109923 1.0 0.00739434 0.00739434 0.50554962 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01282051 -0.01282051 0.50000000 1.0 0.02564103 -0.02564103 0.50000000 1.0 0.03846154 -0.03846154 0.50000000 1.0 0.05128205 -0.05128205 0.50000000 1.0 0.06410256 -0.06410256 0.50000000 1.0 0.07692308 -0.07692308 0.50000000 1.0 0.08974359 -0.08974359 0.50000000 1.0 0.10256410 -0.10256410 0.50000000 1.0 0.11538462 -0.11538462 0.50000000 1.0 0.12820513 -0.12820513 0.50000000 1.0 0.14102564 -0.14102564 0.50000000 1.0 0.15384615 -0.15384615 0.50000000 1.0 0.16666667 -0.16666667 0.50000000 1.0 0.17948718 -0.17948718 0.50000000 1.0 0.19230769 -0.19230769 0.50000000 1.0 0.20512821 -0.20512821 0.50000000 1.0 0.21794872 -0.21794872 0.50000000 1.0 0.23076923 -0.23076923 0.50000000 1.0 0.24358974 -0.24358974 0.50000000 1.0 0.25641026 -0.25641026 0.50000000 1.0 0.26923077 -0.26923077 0.50000000 1.0 0.28205128 -0.28205128 0.50000000 1.0 0.29487179 -0.29487179 0.50000000 1.0 0.30769231 -0.30769231 0.50000000 1.0 0.32051282 -0.32051282 0.50000000 1.0 0.33333333 -0.33333333 0.50000000 1.0 0.34615385 -0.34615385 0.50000000 1.0 0.35897436 -0.35897436 0.50000000 1.0 0.37179487 -0.37179487 0.50000000 1.0 0.38461538 -0.38461538 0.50000000 1.0 0.39743590 -0.39743590 0.50000000 1.0 0.41025641 -0.41025641 0.50000000 1.0 0.42307692 -0.42307692 0.50000000 1.0 0.43589744 -0.43589744 0.50000000 1.0 0.44871795 -0.44871795 0.50000000 1.0 0.46153846 -0.46153846 0.50000000 1.0 0.47435897 -0.47435897 0.50000000 1.0 0.48717949 -0.48717949 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50706045 -0.49293955 0.50529902 1.0 0.51412089 -0.48587911 0.51059805 1.0 0.52118134 -0.47881866 0.51589707 1.0 0.52824179 -0.47175821 0.52119609 1.0 0.53530224 -0.46469776 0.52649512 1.0 0.54236268 -0.45763732 0.53179414 1.0 0.54942313 -0.45057687 0.53709316 1.0 0.55648358 -0.44351642 0.54239219 1.0 0.56354403 -0.43645597 0.54769121 1.0 0.57060447 -0.42939553 0.55299023 1.0 0.57766492 -0.42233508 0.55828926 1.0 0.58472537 -0.41527463 0.56358828 1.0 0.59178582 -0.40821418 0.56888730 1.0 0.59884626 -0.40115374 0.57418633 1.0 0.60590671 -0.39409329 0.57948535 1.0 0.61296716 -0.38703284 0.58478437 1.0 0.62002761 -0.37997239 0.59008340 1.0 0.62708805 -0.37291195 0.59538242 1.0 0.63414850 -0.36585150 0.60068144 1.0 0.70422647 -0.29577353 0.27801536 1.0 0.70216535 -0.29783465 0.25809377 1.0 0.70010423 -0.29989577 0.23817219 1.0 0.69804312 -0.30195688 0.21825060 1.0 0.69598200 -0.30401800 0.19832902 1.0 0.69392088 -0.30607912 0.17840743 1.0 0.69185977 -0.30814023 0.15848584 1.0 0.68979865 -0.31020135 0.13856426 1.0 0.68773753 -0.31226247 0.11864267 1.0 0.68567642 -0.31432358 0.09872109 1.0 0.68361530 -0.31638470 0.07879950 1.0 0.68155418 -0.31844582 0.05887792 1.0 0.67949307 -0.32050693 0.03895633 1.0 0.67743195 -0.32256805 0.01903474 1.0 0.67537083 -0.32462917 -0.00088684 1.0 0.67330972 -0.32669028 -0.02080843 1.0 0.67124860 -0.32875140 -0.04073001 1.0 0.66918748 -0.33081252 -0.06065160 1.0 0.66918748 -0.33081252 -0.06065160 1.0 0.66241998 -0.33758002 -0.05822553 1.0 0.65565248 -0.34434752 -0.05579947 1.0 0.64888499 -0.35111501 -0.05337341 1.0 0.64211749 -0.35788251 -0.05094734 1.0 0.63534999 -0.36465001 -0.04852128 1.0 0.62858249 -0.37141751 -0.04609521 1.0 0.62181499 -0.37818501 -0.04366915 1.0 0.61504749 -0.38495251 -0.04124309 1.0 0.60827999 -0.39172001 -0.03881702 1.0 0.60151249 -0.39848751 -0.03639096 1.0 0.59474499 -0.40525501 -0.03396490 1.0 0.58797749 -0.41202251 -0.03153883 1.0 0.58120999 -0.41879001 -0.02911277 1.0 0.57444249 -0.42555751 -0.02668670 1.0 0.56767499 -0.43232501 -0.02426064 1.0 0.56090749 -0.43909251 -0.02183458 1.0 0.55413999 -0.44586001 -0.01940851 1.0 0.54737250 -0.45262750 -0.01698245 1.0 0.54060500 -0.45939500 -0.01455638 1.0 0.53383750 -0.46616250 -0.01213032 1.0 0.52707000 -0.47293000 -0.00970426 1.0 0.52030250 -0.47969750 -0.00727819 1.0 0.51353500 -0.48646500 -0.00485213 1.0 0.50676750 -0.49323250 -0.00242606 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48717949 -0.48717949 0.00000000 1.0 0.47435897 -0.47435897 0.00000000 1.0 0.46153846 -0.46153846 0.00000000 1.0 0.44871795 -0.44871795 0.00000000 1.0 0.43589744 -0.43589744 0.00000000 1.0 0.42307692 -0.42307692 0.00000000 1.0 0.41025641 -0.41025641 0.00000000 1.0 0.39743590 -0.39743590 0.00000000 1.0 0.38461538 -0.38461538 0.00000000 1.0 0.37179487 -0.37179487 0.00000000 1.0 0.35897436 -0.35897436 0.00000000 1.0 0.34615385 -0.34615385 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.32051282 -0.32051282 0.00000000 1.0 0.30769231 -0.30769231 0.00000000 1.0 0.29487179 -0.29487179 0.00000000 1.0 0.28205128 -0.28205128 0.00000000 1.0 0.26923077 -0.26923077 0.00000000 1.0 0.25641026 -0.25641026 0.00000000 1.0 0.24358974 -0.24358974 0.00000000 1.0 0.23076923 -0.23076923 0.00000000 1.0 0.21794872 -0.21794872 0.00000000 1.0 0.20512821 -0.20512821 0.00000000 1.0 0.19230769 -0.19230769 0.00000000 1.0 0.17948718 -0.17948718 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.15384615 -0.15384615 0.00000000 1.0 0.14102564 -0.14102564 0.00000000 1.0 0.12820513 -0.12820513 0.00000000 1.0 0.11538462 -0.11538462 0.00000000 1.0 0.10256410 -0.10256410 0.00000000 1.0 0.08974359 -0.08974359 0.00000000 1.0 0.07692308 -0.07692308 0.00000000 1.0 0.06410256 -0.06410256 0.00000000 1.0 0.05128205 -0.05128205 0.00000000 1.0 0.03846154 -0.03846154 0.00000000 1.0 0.02564103 -0.02564103 0.00000000 1.0 0.01282051 -0.01282051 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01219512 0.00000000 -0.00000000 1.0 0.02439024 0.00000000 -0.00000000 1.0 0.03658537 -0.00000000 0.00000000 1.0 0.04878049 0.00000000 -0.00000000 1.0 0.06097561 -0.00000000 0.00000000 1.0 0.07317073 -0.00000000 0.00000000 1.0 0.08536585 -0.00000000 0.00000000 1.0 0.09756098 0.00000000 -0.00000000 1.0 0.10975610 -0.00000000 0.00000000 1.0 0.12195122 -0.00000000 0.00000000 1.0 0.13414634 0.00000000 0.00000000 1.0 0.14634146 -0.00000000 0.00000000 1.0 0.15853659 -0.00000000 0.00000000 1.0 0.17073171 -0.00000000 0.00000000 1.0 0.18292683 -0.00000000 0.00000000 1.0 0.19512195 0.00000000 -0.00000000 1.0 0.20731707 0.00000000 0.00000000 1.0 0.21951220 -0.00000000 0.00000000 1.0 0.23170732 -0.00000000 0.00000000 1.0 0.24390244 -0.00000000 0.00000000 1.0 0.25609756 0.00000000 0.00000000 1.0 0.26829268 0.00000000 0.00000000 1.0 0.28048780 -0.00000000 0.00000000 1.0 0.29268293 -0.00000000 0.00000000 1.0 0.30487805 0.00000000 0.00000000 1.0 0.31707317 -0.00000000 0.00000000 1.0 0.32926829 0.00000000 0.00000000 1.0 0.34146341 -0.00000000 0.00000000 1.0 0.35365854 0.00000000 0.00000000 1.0 0.36585366 -0.00000000 0.00000000 1.0 0.37804878 -0.00000000 0.00000000 1.0 0.39024390 0.00000000 -0.00000000 1.0 0.40243902 -0.00000000 0.00000000 1.0 0.41463415 0.00000000 0.00000000 1.0 0.42682927 -0.00000000 0.00000000 1.0 0.43902439 -0.00000000 0.00000000 1.0 0.45121951 0.00000000 0.00000000 1.0 0.46341463 -0.00000000 0.00000000 1.0 0.47560976 0.00000000 0.00000000 1.0 0.48780488 -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