! Pwscf input file created with pymatgen.py ! Compound: Cd(GaSe2)2 &control calculation = 'bands' prefix = 'CdxGaSe2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6886727681395080 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6384174212090306 celldm(5) = -0.6384174212090306 celldm(6) = 0.2768348424180621 nat = 7 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 639.00000000 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 Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Se 78.9600 Se_MT_PBE.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 275 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01282051 1.0 -0.00000000 -0.00000000 0.02564103 1.0 -0.00000000 -0.00000000 0.03846154 1.0 -0.00000000 -0.00000000 0.05128205 1.0 -0.00000000 -0.00000000 0.06410256 1.0 -0.00000000 -0.00000000 0.07692308 1.0 -0.00000000 -0.00000000 0.08974359 1.0 -0.00000000 -0.00000000 0.10256410 1.0 -0.00000000 -0.00000000 0.11538462 1.0 -0.00000000 -0.00000000 0.12820513 1.0 -0.00000000 -0.00000000 0.14102564 1.0 -0.00000000 -0.00000000 0.15384615 1.0 -0.00000000 -0.00000000 0.16666667 1.0 -0.00000000 -0.00000000 0.17948718 1.0 -0.00000000 -0.00000000 0.19230769 1.0 -0.00000000 -0.00000000 0.20512821 1.0 -0.00000000 -0.00000000 0.21794872 1.0 -0.00000000 -0.00000000 0.23076923 1.0 -0.00000000 -0.00000000 0.24358974 1.0 -0.00000000 -0.00000000 0.25641026 1.0 -0.00000000 -0.00000000 0.26923077 1.0 -0.00000000 -0.00000000 0.28205128 1.0 -0.00000000 -0.00000000 0.29487179 1.0 -0.00000000 -0.00000000 0.30769231 1.0 -0.00000000 -0.00000000 0.32051282 1.0 -0.00000000 -0.00000000 0.33333333 1.0 -0.00000000 -0.00000000 0.34615385 1.0 -0.00000000 -0.00000000 0.35897436 1.0 -0.00000000 -0.00000000 0.37179487 1.0 -0.00000000 -0.00000000 0.38461538 1.0 -0.00000000 -0.00000000 0.39743590 1.0 -0.00000000 -0.00000000 0.41025641 1.0 -0.00000000 -0.00000000 0.42307692 1.0 -0.00000000 -0.00000000 0.43589744 1.0 -0.00000000 -0.00000000 0.44871795 1.0 -0.00000000 -0.00000000 0.46153846 1.0 -0.00000000 -0.00000000 0.47435897 1.0 -0.00000000 -0.00000000 0.48717949 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01179944 0.01179944 0.50000000 1.0 -0.02359889 0.02359889 0.50000000 1.0 -0.03539833 0.03539833 0.50000000 1.0 -0.04719777 0.04719777 0.50000000 1.0 -0.05899722 0.05899722 0.50000000 1.0 -0.07079666 0.07079666 0.50000000 1.0 -0.08259611 0.08259611 0.50000000 1.0 -0.09439555 0.09439555 0.50000000 1.0 -0.10619499 0.10619499 0.50000000 1.0 -0.11799444 0.11799444 0.50000000 1.0 -0.12979388 0.12979388 0.50000000 1.0 -0.14159332 0.14159332 0.50000000 1.0 -0.14159332 0.14159332 0.50000000 1.0 -0.15055349 0.15055349 0.49103983 1.0 -0.15951366 0.15951366 0.48207967 1.0 -0.16847382 0.16847382 0.47311950 1.0 -0.17743399 0.17743399 0.46415933 1.0 -0.18639416 0.18639416 0.45519917 1.0 -0.19535433 0.19535433 0.44623900 1.0 -0.20431449 0.20431449 0.43727883 1.0 -0.21327466 0.21327466 0.42831866 1.0 -0.22223483 0.22223483 0.41935850 1.0 -0.23119499 0.23119499 0.41039833 1.0 -0.24015516 0.24015516 0.40143816 1.0 -0.24911533 0.24911533 0.39247800 1.0 -0.25807549 0.25807549 0.38351783 1.0 -0.26703566 0.26703566 0.37455766 1.0 -0.27599583 0.27599583 0.36559750 1.0 -0.28495599 0.28495599 0.35663733 1.0 -0.29391616 0.29391616 0.34767716 1.0 -0.30287633 0.30287633 0.33871700 1.0 -0.31183650 0.31183650 0.32975683 1.0 -0.32079666 0.32079666 0.32079666 1.0 -0.32079666 0.32079666 0.32079666 1.0 -0.31188564 0.31188564 0.31188564 1.0 -0.30297463 0.30297463 0.30297463 1.0 -0.29406361 0.29406361 0.29406361 1.0 -0.28515259 0.28515259 0.28515259 1.0 -0.27624157 0.27624157 0.27624157 1.0 -0.26733055 0.26733055 0.26733055 1.0 -0.25841953 0.25841953 0.25841953 1.0 -0.24950851 0.24950851 0.24950851 1.0 -0.24059750 0.24059750 0.24059750 1.0 -0.23168648 0.23168648 0.23168648 1.0 -0.22277546 0.22277546 0.22277546 1.0 -0.21386444 0.21386444 0.21386444 1.0 -0.20495342 0.20495342 0.20495342 1.0 -0.19604240 0.19604240 0.19604240 1.0 -0.18713139 0.18713139 0.18713139 1.0 -0.17822037 0.17822037 0.17822037 1.0 -0.16930935 0.16930935 0.16930935 1.0 -0.16039833 0.16039833 0.16039833 1.0 -0.15148731 0.15148731 0.15148731 1.0 -0.14257629 0.14257629 0.14257629 1.0 -0.13366528 0.13366528 0.13366528 1.0 -0.12475426 0.12475426 0.12475426 1.0 -0.11584324 0.11584324 0.11584324 1.0 -0.10693222 0.10693222 0.10693222 1.0 -0.09802120 0.09802120 0.09802120 1.0 -0.08911018 0.08911018 0.08911018 1.0 -0.08019917 0.08019917 0.08019917 1.0 -0.07128815 0.07128815 0.07128815 1.0 -0.06237713 0.06237713 0.06237713 1.0 -0.05346611 0.05346611 0.05346611 1.0 -0.04455509 0.04455509 0.04455509 1.0 -0.03564407 0.03564407 0.03564407 1.0 -0.02673306 0.02673306 0.02673306 1.0 -0.01782204 0.01782204 0.01782204 1.0 -0.00891102 0.00891102 0.00891102 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01666667 0.01666667 -0.01666667 1.0 0.03333333 0.03333333 -0.03333333 1.0 0.05000000 0.05000000 -0.05000000 1.0 0.06666667 0.06666667 -0.06666667 1.0 0.08333333 0.08333333 -0.08333333 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.11666667 0.11666667 -0.11666667 1.0 0.13333333 0.13333333 -0.13333333 1.0 0.15000000 0.15000000 -0.15000000 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.18333333 0.18333333 -0.18333333 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.21666667 0.21666667 -0.21666667 1.0 0.23333333 0.23333333 -0.23333333 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26666667 0.26666667 -0.26666667 1.0 0.28333333 0.28333333 -0.28333333 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.31666667 0.31666667 -0.31666667 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.35000000 0.35000000 -0.35000000 1.0 0.36666667 0.36666667 -0.36666667 1.0 0.38333333 0.38333333 -0.38333333 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.41666667 0.41666667 -0.41666667 1.0 0.43333333 0.43333333 -0.43333333 1.0 0.45000000 0.45000000 -0.45000000 1.0 0.46666667 0.46666667 -0.46666667 1.0 0.48333333 0.48333333 -0.48333333 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49103983 0.50896017 -0.49103983 1.0 0.48207967 0.51792033 -0.48207967 1.0 0.47311950 0.52688050 -0.47311950 1.0 0.46415933 0.53584067 -0.46415933 1.0 0.45519917 0.54480083 -0.45519917 1.0 0.44623900 0.55376100 -0.44623900 1.0 0.43727883 0.56272117 -0.43727883 1.0 0.42831866 0.57168134 -0.42831866 1.0 0.41935850 0.58064150 -0.41935850 1.0 0.41039833 0.58960167 -0.41039833 1.0 0.40143816 0.59856184 -0.40143816 1.0 0.39247800 0.60752200 -0.39247800 1.0 0.38351783 0.61648217 -0.38351783 1.0 0.37455766 0.62544234 -0.37455766 1.0 0.36559750 0.63440250 -0.36559750 1.0 0.35663733 0.64336267 -0.35663733 1.0 0.34767716 0.65232284 -0.34767716 1.0 0.33871700 0.66128300 -0.33871700 1.0 0.32975683 0.67024317 -0.32975683 1.0 0.32079666 0.67920334 -0.32079666 1.0 0.32079666 0.67920334 -0.32079666 1.0 0.30192627 0.66866197 -0.30192627 1.0 0.28305588 0.65812059 -0.28305588 1.0 0.26418549 0.64757922 -0.26418549 1.0 0.24531509 0.63703785 -0.24531509 1.0 0.22644470 0.62649647 -0.22644470 1.0 0.20757431 0.61595510 -0.20757431 1.0 0.18870392 0.60541373 -0.18870392 1.0 0.16983353 0.59487236 -0.16983353 1.0 0.15096314 0.58433098 -0.15096314 1.0 0.13209274 0.57378961 -0.13209274 1.0 0.11322235 0.56324824 -0.11322235 1.0 0.09435196 0.55270686 -0.09435196 1.0 0.07548157 0.54216549 -0.07548157 1.0 0.05661118 0.53162412 -0.05661118 1.0 0.03774078 0.52108275 -0.03774078 1.0 0.01887039 0.51054137 -0.01887039 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00892857 0.49107143 0.00892857 1.0 0.01785714 0.48214286 0.01785714 1.0 0.02678571 0.47321429 0.02678571 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04464286 0.45535714 0.04464286 1.0 0.05357143 0.44642857 0.05357143 1.0 0.06250000 0.43750000 0.06250000 1.0 0.07142857 0.42857143 0.07142857 1.0 0.08035714 0.41964286 0.08035714 1.0 0.08928571 0.41071429 0.08928571 1.0 0.09821429 0.40178571 0.09821429 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11607143 0.38392857 0.11607143 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13392857 0.36607143 0.13392857 1.0 0.14285714 0.35714286 0.14285714 1.0 0.15178571 0.34821429 0.15178571 1.0 0.16071429 0.33928571 0.16071429 1.0 0.16964286 0.33035714 0.16964286 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19642857 0.30357143 0.19642857 1.0 0.20535714 0.29464286 0.20535714 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22321429 0.27678571 0.22321429 1.0 0.23214286 0.26785714 0.23214286 1.0 0.24107143 0.25892857 0.24107143 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26315789 0.26315789 0.22938983 1.0 0.27631579 0.27631579 0.20877965 1.0 0.28947368 0.28947368 0.18816948 1.0 0.30263158 0.30263158 0.16755930 1.0 0.31578947 0.31578947 0.14694913 1.0 0.32894737 0.32894737 0.12633895 1.0 0.34210526 0.34210526 0.10572878 1.0 0.35526316 0.35526316 0.08511860 1.0 0.36842105 0.36842105 0.06450843 1.0 0.38157895 0.38157895 0.04389825 1.0 0.39473684 0.39473684 0.02328808 1.0 0.40789474 0.40789474 0.00267790 1.0 0.42105263 0.42105263 -0.01793227 1.0 0.43421053 0.43421053 -0.03854245 1.0 0.44736842 0.44736842 -0.05915262 1.0 0.46052632 0.46052632 -0.07976280 1.0 0.47368421 0.47368421 -0.10037297 1.0 0.48684211 0.48684211 -0.12098315 1.0 0.50000000 0.50000000 -0.14159332 1.0 0.50000000 0.50000000 -0.14159332 1.0 0.50000000 0.50000000 -0.15439356 1.0 0.50000000 0.50000000 -0.16719380 1.0 0.50000000 0.50000000 -0.17999404 1.0 0.50000000 0.50000000 -0.19279428 1.0 0.50000000 0.50000000 -0.20559452 1.0 0.50000000 0.50000000 -0.21839475 1.0 0.50000000 0.50000000 -0.23119499 1.0 0.50000000 0.50000000 -0.24399523 1.0 0.50000000 0.50000000 -0.25679547 1.0 0.50000000 0.50000000 -0.26959571 1.0 0.50000000 0.50000000 -0.28239595 1.0 0.50000000 0.50000000 -0.29519619 1.0 0.50000000 0.50000000 -0.30799642 1.0 0.50000000 0.50000000 -0.32079666 1.0 0.50000000 0.50000000 -0.33359690 1.0 0.50000000 0.50000000 -0.34639714 1.0 0.50000000 0.50000000 -0.35919738 1.0 0.50000000 0.50000000 -0.37199762 1.0 0.50000000 0.50000000 -0.38479785 1.0 0.50000000 0.50000000 -0.39759809 1.0 0.50000000 0.50000000 -0.41039833 1.0 0.50000000 0.50000000 -0.42319857 1.0 0.50000000 0.50000000 -0.43599881 1.0 0.50000000 0.50000000 -0.44879905 1.0 0.50000000 0.50000000 -0.46159928 1.0 0.50000000 0.50000000 -0.47439952 1.0 0.50000000 0.50000000 -0.48719976 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01666667 0.01666667 0.48333333 1.0 0.03333333 0.03333333 0.46666667 1.0 0.05000000 0.05000000 0.45000000 1.0 0.06666667 0.06666667 0.43333333 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10000000 0.10000000 0.40000000 1.0 0.11666667 0.11666667 0.38333333 1.0 0.13333333 0.13333333 0.36666667 1.0 0.15000000 0.15000000 0.35000000 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18333333 0.18333333 0.31666667 1.0 0.20000000 0.20000000 0.30000000 1.0 0.21666667 0.21666667 0.28333333 1.0 0.23333333 0.23333333 0.26666667 1.0 0.25000000 0.25000000 0.25000000 1.0