! Pwscf input file created with ciftopw.py ! Compound: ZnBr2 &control calculation = 'bands' prefix = 'ZnBr2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5494516741974227 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.8257830890013180 celldm(5) = 0.8257830890013180 celldm(6) = 0.8257830890013180 nat = 3 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 276.00000000 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 Br 79.9040 Br.rel-pbe-n-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 316 0.00000000 0.00000000 0.00000000 1.0 0.01041667 0.00000000 0.00000000 1.0 0.02083333 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.05208333 -0.00000000 -0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07291667 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.09375000 0.00000000 -0.00000000 1.0 0.10416667 -0.00000000 -0.00000000 1.0 0.11458333 -0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13541667 -0.00000000 0.00000000 1.0 0.14583333 0.00000000 0.00000000 1.0 0.15625000 -0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17708333 0.00000000 0.00000000 1.0 0.18750000 0.00000000 -0.00000000 1.0 0.19791667 -0.00000000 0.00000000 1.0 0.20833333 -0.00000000 -0.00000000 1.0 0.21875000 0.00000000 0.00000000 1.0 0.22916667 -0.00000000 0.00000000 1.0 0.23958333 -0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26041667 0.00000000 0.00000000 1.0 0.27083333 -0.00000000 0.00000000 1.0 0.28125000 -0.00000000 0.00000000 1.0 0.29166667 0.00000000 0.00000000 1.0 0.30208333 0.00000000 0.00000000 1.0 0.31250000 -0.00000000 0.00000000 1.0 0.32291667 -0.00000000 -0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34375000 0.00000000 0.00000000 1.0 0.35416667 0.00000000 0.00000000 1.0 0.36458333 0.00000000 0.00000000 1.0 0.37500000 0.00000000 -0.00000000 1.0 0.38541667 -0.00000000 0.00000000 1.0 0.39583333 -0.00000000 0.00000000 1.0 0.40625000 -0.00000000 0.00000000 1.0 0.41666667 -0.00000000 -0.00000000 1.0 0.42708333 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.44791667 0.00000000 0.00000000 1.0 0.45833333 -0.00000000 0.00000000 1.0 0.46875000 0.00000000 0.00000000 1.0 0.47916667 -0.00000000 0.00000000 1.0 0.48958333 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00608283 -0.00608283 1.0 0.50000000 0.01216566 -0.01216566 1.0 0.50000000 0.01824850 -0.01824850 1.0 0.50000000 0.02433133 -0.02433133 1.0 0.50000000 0.03041416 -0.03041416 1.0 0.50000000 0.03649699 -0.03649699 1.0 0.50000000 0.04257983 -0.04257983 1.0 0.50000000 0.04866266 -0.04866266 1.0 0.50000000 0.05474549 -0.05474549 1.0 0.50000000 0.06082832 -0.06082832 1.0 0.50000000 0.06691115 -0.06691115 1.0 0.50000000 0.07299399 -0.07299399 1.0 0.50000000 0.07907682 -0.07907682 1.0 0.50000000 0.08515965 -0.08515965 1.0 0.50000000 0.09124248 -0.09124248 1.0 0.50000000 0.09732532 -0.09732532 1.0 0.50000000 0.10340815 -0.10340815 1.0 0.50000000 0.10949098 -0.10949098 1.0 0.50000000 0.11557381 -0.11557381 1.0 0.50000000 0.12165664 -0.12165664 1.0 0.50000000 0.12773948 -0.12773948 1.0 0.50000000 0.13382231 -0.13382231 1.0 0.50000000 0.13990514 -0.13990514 1.0 0.50000000 0.14598797 -0.14598797 1.0 0.50000000 0.15207081 -0.15207081 1.0 0.50000000 0.15815364 -0.15815364 1.0 0.50000000 0.16423647 -0.16423647 1.0 0.50000000 0.17031930 -0.17031930 1.0 0.50000000 0.17640214 -0.17640214 1.0 0.50000000 0.18248497 -0.18248497 1.0 0.50000000 0.18856780 -0.18856780 1.0 0.81143220 0.50000000 0.18856780 1.0 0.80520356 0.50000000 0.19479644 1.0 0.79897491 0.50000000 0.20102509 1.0 0.79274627 0.50000000 0.20725373 1.0 0.78651762 0.50000000 0.21348238 1.0 0.78028898 0.50000000 0.21971102 1.0 0.77406034 0.50000000 0.22593966 1.0 0.76783169 0.50000000 0.23216831 1.0 0.76160305 0.50000000 0.23839695 1.0 0.75537440 0.50000000 0.24462560 1.0 0.74914576 0.50000000 0.25085424 1.0 0.74291712 0.50000000 0.25708288 1.0 0.73668847 0.50000000 0.26331153 1.0 0.73045983 0.50000000 0.26954017 1.0 0.72423118 0.50000000 0.27576882 1.0 0.71800254 0.50000000 0.28199746 1.0 0.71177390 0.50000000 0.28822610 1.0 0.70554525 0.50000000 0.29445475 1.0 0.69931661 0.50000000 0.30068339 1.0 0.69308796 0.50000000 0.30691204 1.0 0.68685932 0.50000000 0.31314068 1.0 0.68063068 0.50000000 0.31936932 1.0 0.67440203 0.50000000 0.32559797 1.0 0.66817339 0.50000000 0.33182661 1.0 0.66194474 0.50000000 0.33805526 1.0 0.65571610 0.50000000 0.34428390 1.0 0.64948746 0.50000000 0.35051254 1.0 0.64325881 0.50000000 0.35674119 1.0 0.63703017 0.50000000 0.36296983 1.0 0.63080152 0.50000000 0.36919848 1.0 0.62457288 0.50000000 0.37542712 1.0 0.61834424 0.50000000 0.38165576 1.0 0.61211559 0.50000000 0.38788441 1.0 0.60588695 0.50000000 0.39411305 1.0 0.59965830 0.50000000 0.40034170 1.0 0.59342966 0.50000000 0.40657034 1.0 0.58720102 0.50000000 0.41279898 1.0 0.58097237 0.50000000 0.41902763 1.0 0.57474373 0.50000000 0.42525627 1.0 0.56851508 0.50000000 0.43148492 1.0 0.56228644 0.50000000 0.43771356 1.0 0.55605780 0.50000000 0.44394220 1.0 0.54982915 0.50000000 0.45017085 1.0 0.54360051 0.50000000 0.45639949 1.0 0.53737186 0.50000000 0.46262814 1.0 0.53114322 0.50000000 0.46885678 1.0 0.52491458 0.50000000 0.47508542 1.0 0.51868593 0.50000000 0.48131407 1.0 0.51245729 0.50000000 0.48754271 1.0 0.50622864 0.50000000 0.49377136 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48076923 0.48076923 0.48076923 1.0 0.46153846 0.46153846 0.46153846 1.0 0.44230769 0.44230769 0.44230769 1.0 0.42307692 0.42307692 0.42307692 1.0 0.40384615 0.40384615 0.40384615 1.0 0.38461538 0.38461538 0.38461538 1.0 0.36538462 0.36538462 0.36538462 1.0 0.34615385 0.34615385 0.34615385 1.0 0.32692308 0.32692308 0.32692308 1.0 0.30769231 0.30769231 0.30769231 1.0 0.28846154 0.28846154 0.28846154 1.0 0.26923077 0.26923077 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23076923 0.23076923 0.23076923 1.0 0.21153846 0.21153846 0.21153846 1.0 0.19230769 0.19230769 0.19230769 1.0 0.17307692 0.17307692 0.17307692 1.0 0.15384615 0.15384615 0.15384615 1.0 0.13461538 0.13461538 0.13461538 1.0 0.11538462 0.11538462 0.11538462 1.0 0.09615385 0.09615385 0.09615385 1.0 0.07692308 0.07692308 0.07692308 1.0 0.05769231 0.05769231 0.05769231 1.0 0.03846154 0.03846154 0.03846154 1.0 0.01923077 0.01923077 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00614793 0.00000000 -0.00614793 1.0 0.01229585 0.00000000 -0.01229585 1.0 0.01844378 -0.00000000 -0.01844378 1.0 0.02459171 0.00000000 -0.02459171 1.0 0.03073963 -0.00000000 -0.03073963 1.0 0.03688756 -0.00000000 -0.03688756 1.0 0.04303549 -0.00000000 -0.04303549 1.0 0.04918341 0.00000000 -0.04918341 1.0 0.05533134 -0.00000000 -0.05533134 1.0 0.06147927 -0.00000000 -0.06147927 1.0 0.06762719 -0.00000000 -0.06762719 1.0 0.07377512 -0.00000000 -0.07377512 1.0 0.07992305 0.00000000 -0.07992305 1.0 0.08607097 -0.00000000 -0.08607097 1.0 0.09221890 -0.00000000 -0.09221890 1.0 0.09836683 0.00000000 -0.09836683 1.0 0.10451476 -0.00000000 -0.10451476 1.0 0.11066268 -0.00000000 -0.11066268 1.0 0.11681061 -0.00000000 -0.11681061 1.0 0.12295854 -0.00000000 -0.12295854 1.0 0.12910646 0.00000000 -0.12910646 1.0 0.13525439 -0.00000000 -0.13525439 1.0 0.14140232 -0.00000000 -0.14140232 1.0 0.14755024 -0.00000000 -0.14755024 1.0 0.15369817 0.00000000 -0.15369817 1.0 0.15984610 0.00000000 -0.15984610 1.0 0.16599402 -0.00000000 -0.16599402 1.0 0.17214195 -0.00000000 -0.17214195 1.0 0.17828988 -0.00000000 -0.17828988 1.0 0.18443780 -0.00000000 -0.18443780 1.0 0.19058573 -0.00000000 -0.19058573 1.0 0.19673366 0.00000000 -0.19673366 1.0 0.20288158 -0.00000000 -0.20288158 1.0 0.20902951 -0.00000000 -0.20902951 1.0 0.21517744 -0.00000000 -0.21517744 1.0 0.22132536 -0.00000000 -0.22132536 1.0 0.22747329 0.00000000 -0.22747329 1.0 0.23362122 -0.00000000 -0.23362122 1.0 0.23976914 -0.00000000 -0.23976914 1.0 0.24591707 -0.00000000 -0.24591707 1.0 0.25206500 -0.00000000 -0.25206500 1.0 0.25821292 0.00000000 -0.25821292 1.0 0.26436085 0.00000000 -0.26436085 1.0 0.27050878 -0.00000000 -0.27050878 1.0 0.27665671 -0.00000000 -0.27665671 1.0 0.28280463 -0.00000000 -0.28280463 1.0 0.28895256 -0.00000000 -0.28895256 1.0 0.29510049 -0.00000000 -0.29510049 1.0 0.30124841 -0.00000000 -0.30124841 1.0 0.30739634 0.00000000 -0.30739634 1.0 0.31354427 0.00000000 -0.31354427 1.0 0.31969219 0.00000000 -0.31969219 1.0 0.32584012 -0.00000000 -0.32584012 1.0 0.33198805 -0.00000000 -0.33198805 1.0 0.33813597 -0.00000000 -0.33813597 1.0 0.34428390 -0.00000000 -0.34428390 1.0 0.65571610 0.34428390 0.00000000 1.0 0.64948746 0.35051254 0.00000000 1.0 0.64325881 0.35674119 0.00000000 1.0 0.63703017 0.36296983 0.00000000 1.0 0.63080152 0.36919848 0.00000000 1.0 0.62457288 0.37542712 0.00000000 1.0 0.61834424 0.38165576 0.00000000 1.0 0.61211559 0.38788441 0.00000000 1.0 0.60588695 0.39411305 0.00000000 1.0 0.59965830 0.40034170 0.00000000 1.0 0.59342966 0.40657034 0.00000000 1.0 0.58720102 0.41279898 0.00000000 1.0 0.58097237 0.41902763 0.00000000 1.0 0.57474373 0.42525627 0.00000000 1.0 0.56851508 0.43148492 0.00000000 1.0 0.56228644 0.43771356 0.00000000 1.0 0.55605780 0.44394220 0.00000000 1.0 0.54982915 0.45017085 0.00000000 1.0 0.54360051 0.45639949 0.00000000 1.0 0.53737186 0.46262814 0.00000000 1.0 0.53114322 0.46885678 0.00000000 1.0 0.52491458 0.47508542 0.00000000 1.0 0.51868593 0.48131407 0.00000000 1.0 0.51245729 0.48754271 0.00000000 1.0 0.50622864 0.49377136 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51730179 0.51730179 0.02095198 1.0 0.53460358 0.53460358 0.04190396 1.0 0.55190537 0.55190537 0.06285593 1.0 0.56920716 0.56920716 0.08380791 1.0 0.58650894 0.58650894 0.10475989 1.0 0.60381073 0.60381073 0.12571187 1.0 0.62111252 0.62111252 0.14666384 1.0 0.63841431 0.63841431 0.16761582 1.0 0.65571610 0.65571610 0.18856780 1.0 0.65571610 0.65571610 0.18856780 1.0 0.65217710 0.65217710 0.19564580 1.0 0.64863810 0.64863810 0.20272381 1.0 0.64509909 0.64509909 0.20980181 1.0 0.64156009 0.64156009 0.21687982 1.0 0.63802109 0.63802109 0.22395782 1.0 0.63448209 0.63448209 0.23103583 1.0 0.63094308 0.63094308 0.23811383 1.0 0.62740408 0.62740408 0.24519184 1.0 0.62386508 0.62386508 0.25226984 1.0 0.62032608 0.62032608 0.25934785 1.0 0.61678708 0.61678708 0.26642585 1.0 0.61324807 0.61324807 0.27350385 1.0 0.60970907 0.60970907 0.28058186 1.0 0.60617007 0.60617007 0.28765986 1.0 0.60263107 0.60263107 0.29473787 1.0 0.59909206 0.59909206 0.30181587 1.0 0.59555306 0.59555306 0.30889388 1.0 0.59201406 0.59201406 0.31597188 1.0 0.58847506 0.58847506 0.32304989 1.0 0.58493605 0.58493605 0.33012789 1.0 0.58139705 0.58139705 0.33720590 1.0 0.57785805 0.57785805 0.34428390 1.0 0.57431905 0.57431905 0.35136190 1.0 0.57078005 0.57078005 0.35843991 1.0 0.56724104 0.56724104 0.36551791 1.0 0.56370204 0.56370204 0.37259592 1.0 0.56016304 0.56016304 0.37967392 1.0 0.55662404 0.55662404 0.38675193 1.0 0.55308503 0.55308503 0.39382993 1.0 0.54954603 0.54954603 0.40090794 1.0 0.54600703 0.54600703 0.40798594 1.0 0.54246803 0.54246803 0.41506395 1.0 0.53892903 0.53892903 0.42214195 1.0 0.53539002 0.53539002 0.42921995 1.0 0.53185102 0.53185102 0.43629796 1.0 0.52831202 0.52831202 0.44337596 1.0 0.52477302 0.52477302 0.45045397 1.0 0.52123401 0.52123401 0.45753197 1.0 0.51769501 0.51769501 0.46460998 1.0 0.51415601 0.51415601 0.47168798 1.0 0.51061701 0.51061701 0.47876599 1.0 0.50707800 0.50707800 0.48584399 1.0 0.50353900 0.50353900 0.49292200 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51730179 0.01912688 0.01912688 1.0 0.53460358 0.03825377 0.03825377 1.0 0.55190537 0.05738065 0.05738065 1.0 0.56920716 0.07650753 0.07650753 1.0 0.58650894 0.09563442 0.09563442 1.0 0.60381073 0.11476130 0.11476130 1.0 0.62111252 0.13388818 0.13388818 1.0 0.63841431 0.15301507 0.15301507 1.0 0.65571610 0.17214195 0.17214195 1.0 0.67301789 0.19126883 0.19126883 1.0 0.69031968 0.21039572 0.21039572 1.0 0.70762147 0.22952260 0.22952260 1.0 0.72492326 0.24864948 0.24864948 1.0 0.74222504 0.26777637 0.26777637 1.0 0.75952683 0.28690325 0.28690325 1.0 0.77682862 0.30603013 0.30603013 1.0 0.79413041 0.32515702 0.32515702 1.0 0.81143220 0.34428390 0.34428390 1.0