! Pwscf input file created with ciftopw.py ! Compound: Zn7Mo &control calculation = 'bands' prefix = 'Zn7Mo' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3317926907939395 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.4999999999999999 celldm(5) = 0.4999999999999999 celldm(6) = 0.5000000000000001 nat = 8 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 307.00000000 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 Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 276 0.00000000 0.00000000 0.00000000 1.0 0.01219512 -0.00000000 0.01219512 1.0 0.02439024 -0.00000000 0.02439024 1.0 0.03658537 -0.00000000 0.03658537 1.0 0.04878049 -0.00000000 0.04878049 1.0 0.06097561 -0.00000000 0.06097561 1.0 0.07317073 -0.00000000 0.07317073 1.0 0.08536585 -0.00000000 0.08536585 1.0 0.09756098 -0.00000000 0.09756098 1.0 0.10975610 -0.00000000 0.10975610 1.0 0.12195122 -0.00000000 0.12195122 1.0 0.13414634 -0.00000000 0.13414634 1.0 0.14634146 -0.00000000 0.14634146 1.0 0.15853659 -0.00000000 0.15853659 1.0 0.17073171 -0.00000000 0.17073171 1.0 0.18292683 -0.00000000 0.18292683 1.0 0.19512195 -0.00000000 0.19512195 1.0 0.20731707 -0.00000000 0.20731707 1.0 0.21951220 -0.00000000 0.21951220 1.0 0.23170732 -0.00000000 0.23170732 1.0 0.24390244 -0.00000000 0.24390244 1.0 0.25609756 -0.00000000 0.25609756 1.0 0.26829268 -0.00000000 0.26829268 1.0 0.28048780 -0.00000000 0.28048780 1.0 0.29268293 -0.00000000 0.29268293 1.0 0.30487805 -0.00000000 0.30487805 1.0 0.31707317 -0.00000000 0.31707317 1.0 0.32926829 -0.00000000 0.32926829 1.0 0.34146341 -0.00000000 0.34146341 1.0 0.35365854 -0.00000000 0.35365854 1.0 0.36585366 -0.00000000 0.36585366 1.0 0.37804878 -0.00000000 0.37804878 1.0 0.39024390 -0.00000000 0.39024390 1.0 0.40243902 -0.00000000 0.40243902 1.0 0.41463415 -0.00000000 0.41463415 1.0 0.42682927 -0.00000000 0.42682927 1.0 0.43902439 -0.00000000 0.43902439 1.0 0.45121951 -0.00000000 0.45121951 1.0 0.46341463 -0.00000000 0.46341463 1.0 0.47560976 -0.00000000 0.47560976 1.0 0.48780488 -0.00000000 0.48780488 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.01190476 0.51190476 1.0 0.50000000 0.02380952 0.52380952 1.0 0.50000000 0.03571429 0.53571429 1.0 0.50000000 0.04761905 0.54761905 1.0 0.50000000 0.05952381 0.55952381 1.0 0.50000000 0.07142857 0.57142857 1.0 0.50000000 0.08333333 0.58333333 1.0 0.50000000 0.09523810 0.59523810 1.0 0.50000000 0.10714286 0.60714286 1.0 0.50000000 0.11904762 0.61904762 1.0 0.50000000 0.13095238 0.63095238 1.0 0.50000000 0.14285714 0.64285714 1.0 0.50000000 0.15476190 0.65476190 1.0 0.50000000 0.16666667 0.66666667 1.0 0.50000000 0.17857143 0.67857143 1.0 0.50000000 0.19047619 0.69047619 1.0 0.50000000 0.20238095 0.70238095 1.0 0.50000000 0.21428571 0.71428571 1.0 0.50000000 0.22619048 0.72619048 1.0 0.50000000 0.23809524 0.73809524 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.49166667 0.25833333 0.75000000 1.0 0.48333333 0.26666667 0.75000000 1.0 0.47500000 0.27500000 0.75000000 1.0 0.46666667 0.28333333 0.75000000 1.0 0.45833333 0.29166667 0.75000000 1.0 0.45000000 0.30000000 0.75000000 1.0 0.44166667 0.30833333 0.75000000 1.0 0.43333333 0.31666667 0.75000000 1.0 0.42500000 0.32500000 0.75000000 1.0 0.41666667 0.33333333 0.75000000 1.0 0.40833333 0.34166667 0.75000000 1.0 0.40000000 0.35000000 0.75000000 1.0 0.39166667 0.35833333 0.75000000 1.0 0.38333333 0.36666667 0.75000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.36647727 0.36647727 0.73295455 1.0 0.35795455 0.35795455 0.71590909 1.0 0.34943182 0.34943182 0.69886364 1.0 0.34090909 0.34090909 0.68181818 1.0 0.33238636 0.33238636 0.66477273 1.0 0.32386364 0.32386364 0.64772727 1.0 0.31534091 0.31534091 0.63068182 1.0 0.30681818 0.30681818 0.61363636 1.0 0.29829545 0.29829545 0.59659091 1.0 0.28977273 0.28977273 0.57954545 1.0 0.28125000 0.28125000 0.56250000 1.0 0.27272727 0.27272727 0.54545455 1.0 0.26420455 0.26420455 0.52840909 1.0 0.25568182 0.25568182 0.51136364 1.0 0.24715909 0.24715909 0.49431818 1.0 0.23863636 0.23863636 0.47727273 1.0 0.23011364 0.23011364 0.46022727 1.0 0.22159091 0.22159091 0.44318182 1.0 0.21306818 0.21306818 0.42613636 1.0 0.20454545 0.20454545 0.40909091 1.0 0.19602273 0.19602273 0.39204545 1.0 0.18750000 0.18750000 0.37500000 1.0 0.17897727 0.17897727 0.35795455 1.0 0.17045455 0.17045455 0.34090909 1.0 0.16193182 0.16193182 0.32386364 1.0 0.15340909 0.15340909 0.30681818 1.0 0.14488636 0.14488636 0.28977273 1.0 0.13636364 0.13636364 0.27272727 1.0 0.12784091 0.12784091 0.25568182 1.0 0.11931818 0.11931818 0.23863636 1.0 0.11079545 0.11079545 0.22159091 1.0 0.10227273 0.10227273 0.20454545 1.0 0.09375000 0.09375000 0.18750000 1.0 0.08522727 0.08522727 0.17045455 1.0 0.07670455 0.07670455 0.15340909 1.0 0.06818182 0.06818182 0.13636364 1.0 0.05965909 0.05965909 0.11931818 1.0 0.05113636 0.05113636 0.10227273 1.0 0.04261364 0.04261364 0.08522727 1.0 0.03409091 0.03409091 0.06818182 1.0 0.02556818 0.02556818 0.05113636 1.0 0.01704545 0.01704545 0.03409091 1.0 0.00852273 0.00852273 0.01704545 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01388889 0.01388889 0.01388889 1.0 0.02777778 0.02777778 0.02777778 1.0 0.04166667 0.04166667 0.04166667 1.0 0.05555556 0.05555556 0.05555556 1.0 0.06944444 0.06944444 0.06944444 1.0 0.08333333 0.08333333 0.08333333 1.0 0.09722222 0.09722222 0.09722222 1.0 0.11111111 0.11111111 0.11111111 1.0 0.12500000 0.12500000 0.12500000 1.0 0.13888889 0.13888889 0.13888889 1.0 0.15277778 0.15277778 0.15277778 1.0 0.16666667 0.16666667 0.16666667 1.0 0.18055556 0.18055556 0.18055556 1.0 0.19444444 0.19444444 0.19444444 1.0 0.20833333 0.20833333 0.20833333 1.0 0.22222222 0.22222222 0.22222222 1.0 0.23611111 0.23611111 0.23611111 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26388889 0.26388889 0.26388889 1.0 0.27777778 0.27777778 0.27777778 1.0 0.29166667 0.29166667 0.29166667 1.0 0.30555556 0.30555556 0.30555556 1.0 0.31944444 0.31944444 0.31944444 1.0 0.33333333 0.33333333 0.33333333 1.0 0.34722222 0.34722222 0.34722222 1.0 0.36111111 0.36111111 0.36111111 1.0 0.37500000 0.37500000 0.37500000 1.0 0.38888889 0.38888889 0.38888889 1.0 0.40277778 0.40277778 0.40277778 1.0 0.41666667 0.41666667 0.41666667 1.0 0.43055556 0.43055556 0.43055556 1.0 0.44444444 0.44444444 0.44444444 1.0 0.45833333 0.45833333 0.45833333 1.0 0.47222222 0.47222222 0.47222222 1.0 0.48611111 0.48611111 0.48611111 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50500000 0.49000000 0.50500000 1.0 0.51000000 0.48000000 0.51000000 1.0 0.51500000 0.47000000 0.51500000 1.0 0.52000000 0.46000000 0.52000000 1.0 0.52500000 0.45000000 0.52500000 1.0 0.53000000 0.44000000 0.53000000 1.0 0.53500000 0.43000000 0.53500000 1.0 0.54000000 0.42000000 0.54000000 1.0 0.54500000 0.41000000 0.54500000 1.0 0.55000000 0.40000000 0.55000000 1.0 0.55500000 0.39000000 0.55500000 1.0 0.56000000 0.38000000 0.56000000 1.0 0.56500000 0.37000000 0.56500000 1.0 0.57000000 0.36000000 0.57000000 1.0 0.57500000 0.35000000 0.57500000 1.0 0.58000000 0.34000000 0.58000000 1.0 0.58500000 0.33000000 0.58500000 1.0 0.59000000 0.32000000 0.59000000 1.0 0.59500000 0.31000000 0.59500000 1.0 0.60000000 0.30000000 0.60000000 1.0 0.60500000 0.29000000 0.60500000 1.0 0.61000000 0.28000000 0.61000000 1.0 0.61500000 0.27000000 0.61500000 1.0 0.62000000 0.26000000 0.62000000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.61666667 0.25000000 0.63333333 1.0 0.60833333 0.25000000 0.64166667 1.0 0.60000000 0.25000000 0.65000000 1.0 0.59166667 0.25000000 0.65833333 1.0 0.58333333 0.25000000 0.66666667 1.0 0.57500000 0.25000000 0.67500000 1.0 0.56666667 0.25000000 0.68333333 1.0 0.55833333 0.25000000 0.69166667 1.0 0.55000000 0.25000000 0.70000000 1.0 0.54166667 0.25000000 0.70833333 1.0 0.53333333 0.25000000 0.71666667 1.0 0.52500000 0.25000000 0.72500000 1.0 0.51666667 0.25000000 0.73333333 1.0 0.50833333 0.25000000 0.74166667 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25000000 0.75000000 1.0 0.50000000 0.25862069 0.74137931 1.0 0.50000000 0.26724138 0.73275862 1.0 0.50000000 0.27586207 0.72413793 1.0 0.50000000 0.28448276 0.71551724 1.0 0.50000000 0.29310345 0.70689655 1.0 0.50000000 0.30172414 0.69827586 1.0 0.50000000 0.31034483 0.68965517 1.0 0.50000000 0.31896552 0.68103448 1.0 0.50000000 0.32758621 0.67241379 1.0 0.50000000 0.33620690 0.66379310 1.0 0.50000000 0.34482759 0.65517241 1.0 0.50000000 0.35344828 0.64655172 1.0 0.50000000 0.36206897 0.63793103 1.0 0.50000000 0.37068966 0.62931034 1.0 0.50000000 0.37931034 0.62068966 1.0 0.50000000 0.38793103 0.61206897 1.0 0.50000000 0.39655172 0.60344828 1.0 0.50000000 0.40517241 0.59482759 1.0 0.50000000 0.41379310 0.58620690 1.0 0.50000000 0.42241379 0.57758621 1.0 0.50000000 0.43103448 0.56896552 1.0 0.50000000 0.43965517 0.56034483 1.0 0.50000000 0.44827586 0.55172414 1.0 0.50000000 0.45689655 0.54310345 1.0 0.50000000 0.46551724 0.53448276 1.0 0.50000000 0.47413793 0.52586207 1.0 0.50000000 0.48275862 0.51724138 1.0 0.50000000 0.49137931 0.50862069 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49500000 0.49500000 0.51000000 1.0 0.49000000 0.49000000 0.52000000 1.0 0.48500000 0.48500000 0.53000000 1.0 0.48000000 0.48000000 0.54000000 1.0 0.47500000 0.47500000 0.55000000 1.0 0.47000000 0.47000000 0.56000000 1.0 0.46500000 0.46500000 0.57000000 1.0 0.46000000 0.46000000 0.58000000 1.0 0.45500000 0.45500000 0.59000000 1.0 0.45000000 0.45000000 0.60000000 1.0 0.44500000 0.44500000 0.61000000 1.0 0.44000000 0.44000000 0.62000000 1.0 0.43500000 0.43500000 0.63000000 1.0 0.43000000 0.43000000 0.64000000 1.0 0.42500000 0.42500000 0.65000000 1.0 0.42000000 0.42000000 0.66000000 1.0 0.41500000 0.41500000 0.67000000 1.0 0.41000000 0.41000000 0.68000000 1.0 0.40500000 0.40500000 0.69000000 1.0 0.40000000 0.40000000 0.70000000 1.0 0.39500000 0.39500000 0.71000000 1.0 0.39000000 0.39000000 0.72000000 1.0 0.38500000 0.38500000 0.73000000 1.0 0.38000000 0.38000000 0.74000000 1.0 0.37500000 0.37500000 0.75000000 1.0 0.62500000 0.25000000 0.62500000 1.0 0.61666667 0.23333333 0.61666667 1.0 0.60833333 0.21666667 0.60833333 1.0 0.60000000 0.20000000 0.60000000 1.0 0.59166667 0.18333333 0.59166667 1.0 0.58333333 0.16666667 0.58333333 1.0 0.57500000 0.15000000 0.57500000 1.0 0.56666667 0.13333333 0.56666667 1.0 0.55833333 0.11666667 0.55833333 1.0 0.55000000 0.10000000 0.55000000 1.0 0.54166667 0.08333333 0.54166667 1.0 0.53333333 0.06666667 0.53333333 1.0 0.52500000 0.05000000 0.52500000 1.0 0.51666667 0.03333333 0.51666667 1.0 0.50833333 0.01666667 0.50833333 1.0 0.50000000 -0.00000000 0.50000000 1.0