! Pwscf input file created with pymatgen.py ! Compound: Zn(InS2)2 &control calculation = 'bands' prefix = 'ZnxInS2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 23.6530602305294160 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = 0.9524481289485336 celldm(5) = 0.9524481289485336 celldm(6) = 0.9524481289485336 nat = 7 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 276.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF In 114.8180 In.rel-pbe-dn-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 296 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 0.00593528 -0.00593528 1.0 0.50000000 0.01187056 -0.01187056 1.0 0.50000000 0.01780585 -0.01780585 1.0 0.50000000 0.02374113 -0.02374113 1.0 0.50000000 0.02967641 -0.02967641 1.0 0.50000000 0.03561169 -0.03561169 1.0 0.50000000 0.04154698 -0.04154698 1.0 0.50000000 0.04748226 -0.04748226 1.0 0.50000000 0.05341754 -0.05341754 1.0 0.50000000 0.05935282 -0.05935282 1.0 0.50000000 0.06528811 -0.06528811 1.0 0.50000000 0.07122339 -0.07122339 1.0 0.50000000 0.07715867 -0.07715867 1.0 0.50000000 0.08309395 -0.08309395 1.0 0.50000000 0.08902923 -0.08902923 1.0 0.50000000 0.09496452 -0.09496452 1.0 0.50000000 0.10089980 -0.10089980 1.0 0.50000000 0.10683508 -0.10683508 1.0 0.50000000 0.11277036 -0.11277036 1.0 0.50000000 0.11870565 -0.11870565 1.0 0.50000000 0.12464093 -0.12464093 1.0 0.50000000 0.13057621 -0.13057621 1.0 0.50000000 0.13651149 -0.13651149 1.0 0.50000000 0.14244677 -0.14244677 1.0 0.50000000 0.14838206 -0.14838206 1.0 0.50000000 0.15431734 -0.15431734 1.0 0.50000000 0.16025262 -0.16025262 1.0 0.50000000 0.16618790 -0.16618790 1.0 0.50000000 0.17212319 -0.17212319 1.0 0.82787681 0.50000000 0.17212319 1.0 0.82180502 0.50000000 0.17819498 1.0 0.81573323 0.50000000 0.18426677 1.0 0.80966144 0.50000000 0.19033856 1.0 0.80358964 0.50000000 0.19641036 1.0 0.79751785 0.50000000 0.20248215 1.0 0.79144606 0.50000000 0.20855394 1.0 0.78537426 0.50000000 0.21462574 1.0 0.77930247 0.50000000 0.22069753 1.0 0.77323068 0.50000000 0.22676932 1.0 0.76715889 0.50000000 0.23284111 1.0 0.76108709 0.50000000 0.23891291 1.0 0.75501530 0.50000000 0.24498470 1.0 0.74894351 0.50000000 0.25105649 1.0 0.74287171 0.50000000 0.25712829 1.0 0.73679992 0.50000000 0.26320008 1.0 0.73072813 0.50000000 0.26927187 1.0 0.72465634 0.50000000 0.27534366 1.0 0.71858454 0.50000000 0.28141546 1.0 0.71251275 0.50000000 0.28748725 1.0 0.70644096 0.50000000 0.29355904 1.0 0.70036916 0.50000000 0.29963084 1.0 0.69429737 0.50000000 0.30570263 1.0 0.68822558 0.50000000 0.31177442 1.0 0.68215379 0.50000000 0.31784621 1.0 0.67608199 0.50000000 0.32391801 1.0 0.67001020 0.50000000 0.32998980 1.0 0.66393841 0.50000000 0.33606159 1.0 0.65786661 0.50000000 0.34213339 1.0 0.65179482 0.50000000 0.34820518 1.0 0.64572303 0.50000000 0.35427697 1.0 0.63965124 0.50000000 0.36034876 1.0 0.63357944 0.50000000 0.36642056 1.0 0.62750765 0.50000000 0.37249235 1.0 0.62143586 0.50000000 0.37856414 1.0 0.61536406 0.50000000 0.38463594 1.0 0.60929227 0.50000000 0.39070773 1.0 0.60322048 0.50000000 0.39677952 1.0 0.59714869 0.50000000 0.40285131 1.0 0.59107689 0.50000000 0.40892311 1.0 0.58500510 0.50000000 0.41499490 1.0 0.57893331 0.50000000 0.42106669 1.0 0.57286151 0.50000000 0.42713849 1.0 0.56678972 0.50000000 0.43321028 1.0 0.56071793 0.50000000 0.43928207 1.0 0.55464614 0.50000000 0.44535386 1.0 0.54857434 0.50000000 0.45142566 1.0 0.54250255 0.50000000 0.45749745 1.0 0.53643076 0.50000000 0.46356924 1.0 0.53035896 0.50000000 0.46964104 1.0 0.52428717 0.50000000 0.47571283 1.0 0.51821538 0.50000000 0.48178462 1.0 0.51214359 0.50000000 0.48785641 1.0 0.50607179 0.50000000 0.49392821 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.46153846 0.46153846 0.46153846 1.0 0.42307692 0.42307692 0.42307692 1.0 0.38461538 0.38461538 0.38461538 1.0 0.34615385 0.34615385 0.34615385 1.0 0.30769231 0.30769231 0.30769231 1.0 0.26923077 0.26923077 0.26923077 1.0 0.23076923 0.23076923 0.23076923 1.0 0.19230769 0.19230769 0.19230769 1.0 0.15384615 0.15384615 0.15384615 1.0 0.11538462 0.11538462 0.11538462 1.0 0.07692308 0.07692308 0.07692308 1.0 0.03846154 0.03846154 0.03846154 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00611021 0.00000000 -0.00611021 1.0 0.01222042 0.00000000 -0.01222042 1.0 0.01833063 0.00000000 -0.01833063 1.0 0.02444084 0.00000000 -0.02444084 1.0 0.03055105 0.00000000 -0.03055105 1.0 0.03666126 0.00000000 -0.03666126 1.0 0.04277148 0.00000000 -0.04277148 1.0 0.04888169 0.00000000 -0.04888169 1.0 0.05499190 0.00000000 -0.05499190 1.0 0.06110211 0.00000000 -0.06110211 1.0 0.06721232 0.00000000 -0.06721232 1.0 0.07332253 0.00000000 -0.07332253 1.0 0.07943274 0.00000000 -0.07943274 1.0 0.08554295 0.00000000 -0.08554295 1.0 0.09165316 0.00000000 -0.09165316 1.0 0.09776337 0.00000000 -0.09776337 1.0 0.10387358 0.00000000 -0.10387358 1.0 0.10998379 0.00000000 -0.10998379 1.0 0.11609400 0.00000000 -0.11609400 1.0 0.12220422 0.00000000 -0.12220422 1.0 0.12831443 0.00000000 -0.12831443 1.0 0.13442464 0.00000000 -0.13442464 1.0 0.14053485 0.00000000 -0.14053485 1.0 0.14664506 0.00000000 -0.14664506 1.0 0.15275527 0.00000000 -0.15275527 1.0 0.15886548 0.00000000 -0.15886548 1.0 0.16497569 0.00000000 -0.16497569 1.0 0.17108590 0.00000000 -0.17108590 1.0 0.17719611 0.00000000 -0.17719611 1.0 0.18330632 0.00000000 -0.18330632 1.0 0.18941653 0.00000000 -0.18941653 1.0 0.19552675 0.00000000 -0.19552675 1.0 0.20163696 0.00000000 -0.20163696 1.0 0.20774717 0.00000000 -0.20774717 1.0 0.21385738 0.00000000 -0.21385738 1.0 0.21996759 0.00000000 -0.21996759 1.0 0.22607780 0.00000000 -0.22607780 1.0 0.23218801 0.00000000 -0.23218801 1.0 0.23829822 0.00000000 -0.23829822 1.0 0.24440843 0.00000000 -0.24440843 1.0 0.25051864 0.00000000 -0.25051864 1.0 0.25662885 0.00000000 -0.25662885 1.0 0.26273906 0.00000000 -0.26273906 1.0 0.26884927 0.00000000 -0.26884927 1.0 0.27495949 0.00000000 -0.27495949 1.0 0.28106970 0.00000000 -0.28106970 1.0 0.28717991 0.00000000 -0.28717991 1.0 0.29329012 0.00000000 -0.29329012 1.0 0.29940033 0.00000000 -0.29940033 1.0 0.30551054 0.00000000 -0.30551054 1.0 0.31162075 0.00000000 -0.31162075 1.0 0.31773096 0.00000000 -0.31773096 1.0 0.32384117 0.00000000 -0.32384117 1.0 0.32995138 0.00000000 -0.32995138 1.0 0.33606159 0.00000000 -0.33606159 1.0 0.66393841 0.33606159 0.00000000 1.0 0.65786661 0.34213339 0.00000000 1.0 0.65179482 0.34820518 0.00000000 1.0 0.64572303 0.35427697 0.00000000 1.0 0.63965124 0.36034876 0.00000000 1.0 0.63357944 0.36642056 0.00000000 1.0 0.62750765 0.37249235 0.00000000 1.0 0.62143586 0.37856414 0.00000000 1.0 0.61536406 0.38463594 0.00000000 1.0 0.60929227 0.39070773 0.00000000 1.0 0.60322048 0.39677952 0.00000000 1.0 0.59714869 0.40285131 0.00000000 1.0 0.59107689 0.40892311 0.00000000 1.0 0.58500510 0.41499490 0.00000000 1.0 0.57893331 0.42106669 0.00000000 1.0 0.57286151 0.42713849 0.00000000 1.0 0.56678972 0.43321028 0.00000000 1.0 0.56071793 0.43928207 0.00000000 1.0 0.55464614 0.44535386 0.00000000 1.0 0.54857434 0.45142566 0.00000000 1.0 0.54250255 0.45749745 0.00000000 1.0 0.53643076 0.46356924 0.00000000 1.0 0.53035896 0.46964104 0.00000000 1.0 0.52428717 0.47571283 0.00000000 1.0 0.51821538 0.48178462 0.00000000 1.0 0.51214359 0.48785641 0.00000000 1.0 0.50607179 0.49392821 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.53278768 0.53278768 0.03442464 1.0 0.56557536 0.56557536 0.06884927 1.0 0.59836304 0.59836304 0.10327391 1.0 0.63115073 0.63115073 0.13769855 1.0 0.66393841 0.66393841 0.17212319 1.0 0.66393841 0.66393841 0.17212319 1.0 0.66045036 0.66045036 0.17909929 1.0 0.65696230 0.65696230 0.18607539 1.0 0.65347425 0.65347425 0.19305149 1.0 0.64998620 0.64998620 0.20002760 1.0 0.64649815 0.64649815 0.20700370 1.0 0.64301010 0.64301010 0.21397980 1.0 0.63952205 0.63952205 0.22095590 1.0 0.63603400 0.63603400 0.22793201 1.0 0.63254595 0.63254595 0.23490811 1.0 0.62905789 0.62905789 0.24188421 1.0 0.62556984 0.62556984 0.24886031 1.0 0.62208179 0.62208179 0.25583642 1.0 0.61859374 0.61859374 0.26281252 1.0 0.61510569 0.61510569 0.26978862 1.0 0.61161764 0.61161764 0.27676472 1.0 0.60812959 0.60812959 0.28374083 1.0 0.60464154 0.60464154 0.29071693 1.0 0.60115349 0.60115349 0.29769303 1.0 0.59766543 0.59766543 0.30466913 1.0 0.59417738 0.59417738 0.31164523 1.0 0.59068933 0.59068933 0.31862134 1.0 0.58720128 0.58720128 0.32559744 1.0 0.58371323 0.58371323 0.33257354 1.0 0.58022518 0.58022518 0.33954964 1.0 0.57673713 0.57673713 0.34652575 1.0 0.57324908 0.57324908 0.35350185 1.0 0.56976102 0.56976102 0.36047795 1.0 0.56627297 0.56627297 0.36745405 1.0 0.56278492 0.56278492 0.37443016 1.0 0.55929687 0.55929687 0.38140626 1.0 0.55580882 0.55580882 0.38838236 1.0 0.55232077 0.55232077 0.39535846 1.0 0.54883272 0.54883272 0.40233457 1.0 0.54534467 0.54534467 0.40931067 1.0 0.54185661 0.54185661 0.41628677 1.0 0.53836856 0.53836856 0.42326287 1.0 0.53488051 0.53488051 0.43023898 1.0 0.53139246 0.53139246 0.43721508 1.0 0.52790441 0.52790441 0.44419118 1.0 0.52441636 0.52441636 0.45116728 1.0 0.52092831 0.52092831 0.45814339 1.0 0.51744026 0.51744026 0.46511949 1.0 0.51395220 0.51395220 0.47209559 1.0 0.51046415 0.51046415 0.47907169 1.0 0.50697610 0.50697610 0.48604780 1.0 0.50348805 0.50348805 0.49302390 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.53643076 0.03734018 0.03734018 1.0 0.57286151 0.07468035 0.07468035 1.0 0.60929227 0.11202053 0.11202053 1.0 0.64572303 0.14936071 0.14936071 1.0 0.68215379 0.18670089 0.18670089 1.0 0.71858454 0.22404106 0.22404106 1.0 0.75501530 0.26138124 0.26138124 1.0 0.79144606 0.29872142 0.29872142 1.0 0.82787681 0.33606159 0.33606159 1.0