! Pwscf input file created with ciftopw.py ! Compound: K(InAu2)2 &control calculation = 'bands' prefix = 'KxInAu2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0235377417100118 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3179123260888498 celldm(5) = -0.3179123260888498 celldm(6) = -0.3641753478223002 nat = 14 ntyp = 3 ecutwfc = 42.00000000 ecutrho = 424.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 233 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.01923077 1.0 0.00000000 -0.00000000 0.03846154 1.0 -0.00000000 -0.00000000 0.05769231 1.0 0.00000000 -0.00000000 0.07692308 1.0 -0.00000000 -0.00000000 0.09615385 1.0 -0.00000000 -0.00000000 0.11538462 1.0 -0.00000000 0.00000000 0.13461538 1.0 0.00000000 -0.00000000 0.15384615 1.0 -0.00000000 -0.00000000 0.17307692 1.0 -0.00000000 -0.00000000 0.19230769 1.0 -0.00000000 -0.00000000 0.21153846 1.0 -0.00000000 -0.00000000 0.23076923 1.0 -0.00000000 -0.00000000 0.25000000 1.0 -0.00000000 0.00000000 0.26923077 1.0 -0.00000000 -0.00000000 0.28846154 1.0 0.00000000 -0.00000000 0.30769231 1.0 -0.00000000 -0.00000000 0.32692308 1.0 -0.00000000 -0.00000000 0.34615385 1.0 -0.00000000 -0.00000000 0.36538462 1.0 -0.00000000 -0.00000000 0.38461538 1.0 -0.00000000 -0.00000000 0.40384615 1.0 -0.00000000 -0.00000000 0.42307692 1.0 -0.00000000 -0.00000000 0.44230769 1.0 -0.00000000 -0.00000000 0.46153846 1.0 -0.00000000 -0.00000000 0.48076923 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01923077 0.01923077 0.50000000 1.0 -0.03846154 0.03846154 0.50000000 1.0 -0.05769231 0.05769231 0.50000000 1.0 -0.07692308 0.07692308 0.50000000 1.0 -0.09615385 0.09615385 0.50000000 1.0 -0.11538462 0.11538462 0.50000000 1.0 -0.13461538 0.13461538 0.50000000 1.0 -0.15384615 0.15384615 0.50000000 1.0 -0.17307692 0.17307692 0.50000000 1.0 -0.19230769 0.19230769 0.50000000 1.0 -0.21153846 0.21153846 0.50000000 1.0 -0.23076923 0.23076923 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26923077 0.26923077 0.50000000 1.0 -0.28846154 0.28846154 0.50000000 1.0 -0.30769231 0.30769231 0.50000000 1.0 -0.32692308 0.32692308 0.50000000 1.0 -0.34615385 0.34615385 0.50000000 1.0 -0.36538462 0.36538462 0.50000000 1.0 -0.38461538 0.38461538 0.50000000 1.0 -0.40384615 0.40384615 0.50000000 1.0 -0.42307692 0.42307692 0.50000000 1.0 -0.44230769 0.44230769 0.50000000 1.0 -0.46153846 0.46153846 0.50000000 1.0 -0.48076923 0.48076923 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48648649 0.48648649 0.48648649 1.0 -0.47297297 0.47297297 0.47297297 1.0 -0.45945946 0.45945946 0.45945946 1.0 -0.44594595 0.44594595 0.44594595 1.0 -0.43243243 0.43243243 0.43243243 1.0 -0.41891892 0.41891892 0.41891892 1.0 -0.40540541 0.40540541 0.40540541 1.0 -0.39189189 0.39189189 0.39189189 1.0 -0.37837838 0.37837838 0.37837838 1.0 -0.36486486 0.36486486 0.36486486 1.0 -0.35135135 0.35135135 0.35135135 1.0 -0.33783784 0.33783784 0.33783784 1.0 -0.32432432 0.32432432 0.32432432 1.0 -0.31081081 0.31081081 0.31081081 1.0 -0.29729730 0.29729730 0.29729730 1.0 -0.28378378 0.28378378 0.28378378 1.0 -0.27027027 0.27027027 0.27027027 1.0 -0.25675676 0.25675676 0.25675676 1.0 -0.24324324 0.24324324 0.24324324 1.0 -0.22972973 0.22972973 0.22972973 1.0 -0.21621622 0.21621622 0.21621622 1.0 -0.20270270 0.20270270 0.20270270 1.0 -0.18918919 0.18918919 0.18918919 1.0 -0.17567568 0.17567568 0.17567568 1.0 -0.16216216 0.16216216 0.16216216 1.0 -0.14864865 0.14864865 0.14864865 1.0 -0.13513514 0.13513514 0.13513514 1.0 -0.12162162 0.12162162 0.12162162 1.0 -0.10810811 0.10810811 0.10810811 1.0 -0.09459459 0.09459459 0.09459459 1.0 -0.08108108 0.08108108 0.08108108 1.0 -0.06756757 0.06756757 0.06756757 1.0 -0.05405405 0.05405405 0.05405405 1.0 -0.04054054 0.04054054 0.04054054 1.0 -0.02702703 0.02702703 0.02702703 1.0 -0.01351351 0.01351351 0.01351351 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01305523 0.01305523 -0.01305523 1.0 0.02611046 0.02611046 -0.02611046 1.0 0.03916570 0.03916570 -0.03916570 1.0 0.05222093 0.05222093 -0.05222093 1.0 0.06527616 0.06527616 -0.06527616 1.0 0.07833139 0.07833139 -0.07833139 1.0 0.09138663 0.09138663 -0.09138663 1.0 0.10444186 0.10444186 -0.10444186 1.0 0.11749709 0.11749709 -0.11749709 1.0 0.13055232 0.13055232 -0.13055232 1.0 0.14360756 0.14360756 -0.14360756 1.0 0.15666279 0.15666279 -0.15666279 1.0 0.16971802 0.16971802 -0.16971802 1.0 0.18277325 0.18277325 -0.18277325 1.0 0.19582848 0.19582848 -0.19582848 1.0 0.20888372 0.20888372 -0.20888372 1.0 0.22193895 0.22193895 -0.22193895 1.0 0.23499418 0.23499418 -0.23499418 1.0 0.24804941 0.24804941 -0.24804941 1.0 0.26110465 0.26110465 -0.26110465 1.0 0.27415988 0.27415988 -0.27415988 1.0 0.28721511 0.28721511 -0.28721511 1.0 0.30027034 0.30027034 -0.30027034 1.0 0.31332557 0.31332557 -0.31332557 1.0 0.32638081 0.32638081 -0.32638081 1.0 0.33943604 0.33943604 -0.33943604 1.0 0.35249127 0.35249127 -0.35249127 1.0 0.36554650 0.36554650 -0.36554650 1.0 0.37860174 0.37860174 -0.37860174 1.0 0.39165697 0.39165697 -0.39165697 1.0 0.40471220 0.40471220 -0.40471220 1.0 0.41776743 0.41776743 -0.41776743 1.0 0.43082267 0.43082267 -0.43082267 1.0 0.44387790 0.44387790 -0.44387790 1.0 0.45693313 0.45693313 -0.45693313 1.0 0.46998836 0.46998836 -0.46998836 1.0 0.48304359 0.48304359 -0.48304359 1.0 0.48304359 0.48304359 -0.48304359 1.0 0.47576098 0.47576098 -0.46013598 1.0 0.46847837 0.46847837 -0.43722837 1.0 0.46119576 0.46119576 -0.41432076 1.0 0.45391314 0.45391314 -0.39141314 1.0 0.44663053 0.44663053 -0.36850553 1.0 0.43934792 0.43934792 -0.34559792 1.0 0.43206531 0.43206531 -0.32269031 1.0 0.42478270 0.42478270 -0.29978270 1.0 0.41750008 0.41750008 -0.27687508 1.0 0.41021747 0.41021747 -0.25396747 1.0 0.40293486 0.40293486 -0.23105986 1.0 0.39565225 0.39565225 -0.20815225 1.0 0.38836963 0.38836963 -0.18524463 1.0 0.38108702 0.38108702 -0.16233702 1.0 0.37380441 0.37380441 -0.13942941 1.0 0.36652180 0.36652180 -0.11652180 1.0 0.35923918 0.35923918 -0.09361418 1.0 0.35195657 0.35195657 -0.07070657 1.0 0.34467396 0.34467396 -0.04779896 1.0 0.33739135 0.33739135 -0.02489135 1.0 0.33010874 0.33010874 -0.00198374 1.0 0.32282612 0.32282612 0.02092388 1.0 0.31554351 0.31554351 0.04383149 1.0 0.30826090 0.30826090 0.06673910 1.0 0.30097829 0.30097829 0.08964671 1.0 0.29369567 0.29369567 0.11255433 1.0 0.28641306 0.28641306 0.13546194 1.0 0.27913045 0.27913045 0.15836955 1.0 0.27184784 0.27184784 0.18127716 1.0 0.26456522 0.26456522 0.20418478 1.0 0.25728261 0.25728261 0.22709239 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23684211 0.26315789 0.23684211 1.0 0.22368421 0.27631579 0.22368421 1.0 0.21052632 0.28947368 0.21052632 1.0 0.19736842 0.30263158 0.19736842 1.0 0.18421053 0.31578947 0.18421053 1.0 0.17105263 0.32894737 0.17105263 1.0 0.15789474 0.34210526 0.15789474 1.0 0.14473684 0.35526316 0.14473684 1.0 0.13157895 0.36842105 0.13157895 1.0 0.11842105 0.38157895 0.11842105 1.0 0.10526316 0.39473684 0.10526316 1.0 0.09210526 0.40789474 0.09210526 1.0 0.07894737 0.42105263 0.07894737 1.0 0.06578947 0.43421053 0.06578947 1.0 0.05263158 0.44736842 0.05263158 1.0 0.03947368 0.46052632 0.03947368 1.0 0.02631579 0.47368421 0.02631579 1.0 0.01315789 0.48684211 0.01315789 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01857860 0.50065217 0.01857860 1.0 -0.03715720 0.50130434 0.03715720 1.0 -0.05573580 0.50195651 0.05573580 1.0 -0.07431440 0.50260868 0.07431440 1.0 -0.09289300 0.50326085 0.09289300 1.0 -0.11147160 0.50391302 0.11147160 1.0 -0.13005020 0.50456519 0.13005020 1.0 -0.14862880 0.50521736 0.14862880 1.0 -0.16720740 0.50586953 0.16720740 1.0 -0.18578600 0.50652169 0.18578600 1.0 -0.20436460 0.50717386 0.20436460 1.0 -0.22294320 0.50782603 0.22294320 1.0 -0.24152180 0.50847820 0.24152180 1.0 -0.26010040 0.50913037 0.26010040 1.0 -0.27867900 0.50978254 0.27867900 1.0 -0.29725760 0.51043471 0.29725760 1.0 -0.31583620 0.51108688 0.31583620 1.0 -0.33441480 0.51173905 0.33441480 1.0 -0.35299340 0.51239122 0.35299340 1.0 -0.37157200 0.51304339 0.37157200 1.0 -0.39015060 0.51369556 0.39015060 1.0 -0.40872920 0.51434773 0.40872920 1.0 -0.42730779 0.51499990 0.42730779 1.0 -0.44588639 0.51565207 0.44588639 1.0 -0.46446499 0.51630424 0.46446499 1.0 -0.48304359 0.51695641 0.48304359 1.0 -0.48304359 0.51695641 0.48304359 1.0 -0.49152180 0.50847820 0.49152180 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01315789 0.01315789 0.48684211 1.0 0.02631579 0.02631579 0.47368421 1.0 0.03947368 0.03947368 0.46052632 1.0 0.05263158 0.05263158 0.44736842 1.0 0.06578947 0.06578947 0.43421053 1.0 0.07894737 0.07894737 0.42105263 1.0 0.09210526 0.09210526 0.40789474 1.0 0.10526316 0.10526316 0.39473684 1.0 0.11842105 0.11842105 0.38157895 1.0 0.13157895 0.13157895 0.36842105 1.0 0.14473684 0.14473684 0.35526316 1.0 0.15789474 0.15789474 0.34210526 1.0 0.17105263 0.17105263 0.32894737 1.0 0.18421053 0.18421053 0.31578947 1.0 0.19736842 0.19736842 0.30263158 1.0 0.21052632 0.21052632 0.28947368 1.0 0.22368421 0.22368421 0.27631579 1.0 0.23684211 0.23684211 0.26315789 1.0 0.25000000 0.25000000 0.25000000 1.0