! Pwscf input file created with ciftopw.py ! Compound: K2MgH4 &control calculation = 'bands' prefix = 'K2MgH4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9831173510592386 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8503624189950143 celldm(5) = -0.8503624189950143 celldm(6) = 0.7007248379900288 nat = 7 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 338 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.00909091 1.0 -0.00000000 0.00000000 0.01818182 1.0 -0.00000000 0.00000000 0.02727273 1.0 -0.00000000 0.00000000 0.03636364 1.0 -0.00000000 0.00000000 0.04545455 1.0 -0.00000000 0.00000000 0.05454545 1.0 -0.00000000 0.00000000 0.06363636 1.0 -0.00000000 0.00000000 0.07272727 1.0 -0.00000000 0.00000000 0.08181818 1.0 -0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.10000000 1.0 -0.00000000 0.00000000 0.10909091 1.0 -0.00000000 0.00000000 0.11818182 1.0 -0.00000000 0.00000000 0.12727273 1.0 -0.00000000 0.00000000 0.13636364 1.0 -0.00000000 0.00000000 0.14545455 1.0 -0.00000000 0.00000000 0.15454545 1.0 -0.00000000 0.00000000 0.16363636 1.0 -0.00000000 0.00000000 0.17272727 1.0 -0.00000000 0.00000000 0.18181818 1.0 -0.00000000 0.00000000 0.19090909 1.0 0.00000000 0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.20909091 1.0 -0.00000000 0.00000000 0.21818182 1.0 -0.00000000 0.00000000 0.22727273 1.0 -0.00000000 0.00000000 0.23636364 1.0 -0.00000000 0.00000000 0.24545455 1.0 -0.00000000 0.00000000 0.25454545 1.0 -0.00000000 0.00000000 0.26363636 1.0 -0.00000000 0.00000000 0.27272727 1.0 -0.00000000 0.00000000 0.28181818 1.0 -0.00000000 0.00000000 0.29090909 1.0 -0.00000000 0.00000000 0.30000000 1.0 -0.00000000 0.00000000 0.30909091 1.0 -0.00000000 0.00000000 0.31818182 1.0 -0.00000000 0.00000000 0.32727273 1.0 0.00000000 0.00000000 0.33636364 1.0 -0.00000000 0.00000000 0.34545455 1.0 0.00000000 0.00000000 0.35454545 1.0 -0.00000000 0.00000000 0.36363636 1.0 -0.00000000 0.00000000 0.37272727 1.0 -0.00000000 0.00000000 0.38181818 1.0 -0.00000000 0.00000000 0.39090909 1.0 0.00000000 0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.40909091 1.0 -0.00000000 0.00000000 0.41818182 1.0 -0.00000000 0.00000000 0.42727273 1.0 -0.00000000 0.00000000 0.43636364 1.0 0.00000000 0.00000000 0.44545455 1.0 -0.00000000 0.00000000 0.45454545 1.0 -0.00000000 0.00000000 0.46363636 1.0 -0.00000000 0.00000000 0.47272727 1.0 -0.00000000 0.00000000 0.48181818 1.0 -0.00000000 0.00000000 0.49090909 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00879846 0.00879846 0.50000000 1.0 -0.01759692 0.01759692 0.50000000 1.0 -0.02639538 0.02639538 0.50000000 1.0 -0.03519384 0.03519384 0.50000000 1.0 -0.04399230 0.04399230 0.50000000 1.0 -0.04399230 0.04399230 0.50000000 1.0 -0.05032574 0.05032574 0.49366656 1.0 -0.05665918 0.05665918 0.48733312 1.0 -0.06299262 0.06299262 0.48099968 1.0 -0.06932606 0.06932606 0.47466624 1.0 -0.07565950 0.07565950 0.46833280 1.0 -0.08199294 0.08199294 0.46199936 1.0 -0.08832638 0.08832638 0.45566592 1.0 -0.09465982 0.09465982 0.44933248 1.0 -0.10099326 0.10099326 0.44299904 1.0 -0.10732670 0.10732670 0.43666560 1.0 -0.11366014 0.11366014 0.43033216 1.0 -0.11999358 0.11999358 0.42399872 1.0 -0.12632702 0.12632702 0.41766528 1.0 -0.13266046 0.13266046 0.41133184 1.0 -0.13899390 0.13899390 0.40499840 1.0 -0.14532734 0.14532734 0.39866495 1.0 -0.15166078 0.15166078 0.39233151 1.0 -0.15799422 0.15799422 0.38599807 1.0 -0.16432766 0.16432766 0.37966463 1.0 -0.17066110 0.17066110 0.37333119 1.0 -0.17699454 0.17699454 0.36699775 1.0 -0.18332798 0.18332798 0.36066431 1.0 -0.18966142 0.18966142 0.35433087 1.0 -0.19599486 0.19599486 0.34799743 1.0 -0.20232830 0.20232830 0.34166399 1.0 -0.20866174 0.20866174 0.33533055 1.0 -0.21499519 0.21499519 0.32899711 1.0 -0.22132863 0.22132863 0.32266367 1.0 -0.22766207 0.22766207 0.31633023 1.0 -0.23399551 0.23399551 0.30999679 1.0 -0.24032895 0.24032895 0.30366335 1.0 -0.24666239 0.24666239 0.29732991 1.0 -0.25299583 0.25299583 0.29099647 1.0 -0.25932927 0.25932927 0.28466303 1.0 -0.26566271 0.26566271 0.27832959 1.0 -0.27199615 0.27199615 0.27199615 1.0 -0.27199615 0.27199615 0.27199615 1.0 -0.26567066 0.26567066 0.26567066 1.0 -0.25934516 0.25934516 0.25934516 1.0 -0.25301967 0.25301967 0.25301967 1.0 -0.24669418 0.24669418 0.24669418 1.0 -0.24036869 0.24036869 0.24036869 1.0 -0.23404320 0.23404320 0.23404320 1.0 -0.22771771 0.22771771 0.22771771 1.0 -0.22139221 0.22139221 0.22139221 1.0 -0.21506672 0.21506672 0.21506672 1.0 -0.20874123 0.20874123 0.20874123 1.0 -0.20241574 0.20241574 0.20241574 1.0 -0.19609025 0.19609025 0.19609025 1.0 -0.18976475 0.18976475 0.18976475 1.0 -0.18343926 0.18343926 0.18343926 1.0 -0.17711377 0.17711377 0.17711377 1.0 -0.17078828 0.17078828 0.17078828 1.0 -0.16446279 0.16446279 0.16446279 1.0 -0.15813730 0.15813730 0.15813730 1.0 -0.15181180 0.15181180 0.15181180 1.0 -0.14548631 0.14548631 0.14548631 1.0 -0.13916082 0.13916082 0.13916082 1.0 -0.13283533 0.13283533 0.13283533 1.0 -0.12650984 0.12650984 0.12650984 1.0 -0.12018434 0.12018434 0.12018434 1.0 -0.11385885 0.11385885 0.11385885 1.0 -0.10753336 0.10753336 0.10753336 1.0 -0.10120787 0.10120787 0.10120787 1.0 -0.09488238 0.09488238 0.09488238 1.0 -0.08855689 0.08855689 0.08855689 1.0 -0.08223139 0.08223139 0.08223139 1.0 -0.07590590 0.07590590 0.07590590 1.0 -0.06958041 0.06958041 0.06958041 1.0 -0.06325492 0.06325492 0.06325492 1.0 -0.05692943 0.05692943 0.05692943 1.0 -0.05060393 0.05060393 0.05060393 1.0 -0.04427844 0.04427844 0.04427844 1.0 -0.03795295 0.03795295 0.03795295 1.0 -0.03162746 0.03162746 0.03162746 1.0 -0.02530197 0.02530197 0.02530197 1.0 -0.01897648 0.01897648 0.01897648 1.0 -0.01265098 0.01265098 0.01265098 1.0 -0.00632549 0.00632549 0.00632549 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02083333 0.02083333 -0.02083333 1.0 0.04166667 0.04166667 -0.04166667 1.0 0.06250000 0.06250000 -0.06250000 1.0 0.08333333 0.08333333 -0.08333333 1.0 0.10416667 0.10416667 -0.10416667 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.14583333 0.14583333 -0.14583333 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.18750000 0.18750000 -0.18750000 1.0 0.20833333 0.20833333 -0.20833333 1.0 0.22916667 0.22916667 -0.22916667 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.27083333 0.27083333 -0.27083333 1.0 0.29166667 0.29166667 -0.29166667 1.0 0.31250000 0.31250000 -0.31250000 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.35416667 0.35416667 -0.35416667 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.39583333 0.39583333 -0.39583333 1.0 0.41666667 0.41666667 -0.41666667 1.0 0.43750000 0.43750000 -0.43750000 1.0 0.45833333 0.45833333 -0.45833333 1.0 0.47916667 0.47916667 -0.47916667 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49366656 0.50633344 -0.49366656 1.0 0.48733312 0.51266688 -0.48733312 1.0 0.48099968 0.51900032 -0.48099968 1.0 0.47466624 0.52533376 -0.47466624 1.0 0.46833280 0.53166720 -0.46833280 1.0 0.46199936 0.53800064 -0.46199936 1.0 0.45566592 0.54433408 -0.45566592 1.0 0.44933248 0.55066752 -0.44933248 1.0 0.44299904 0.55700096 -0.44299904 1.0 0.43666560 0.56333440 -0.43666560 1.0 0.43033216 0.56966784 -0.43033216 1.0 0.42399872 0.57600128 -0.42399872 1.0 0.41766528 0.58233472 -0.41766528 1.0 0.41133184 0.58866816 -0.41133184 1.0 0.40499840 0.59500160 -0.40499840 1.0 0.39866495 0.60133505 -0.39866495 1.0 0.39233151 0.60766849 -0.39233151 1.0 0.38599807 0.61400193 -0.38599807 1.0 0.37966463 0.62033537 -0.37966463 1.0 0.37333119 0.62666881 -0.37333119 1.0 0.36699775 0.63300225 -0.36699775 1.0 0.36066431 0.63933569 -0.36066431 1.0 0.35433087 0.64566913 -0.35433087 1.0 0.34799743 0.65200257 -0.34799743 1.0 0.34166399 0.65833601 -0.34166399 1.0 0.33533055 0.66466945 -0.33533055 1.0 0.32899711 0.67100289 -0.32899711 1.0 0.32266367 0.67733633 -0.32266367 1.0 0.31633023 0.68366977 -0.31633023 1.0 0.30999679 0.69000321 -0.30999679 1.0 0.30366335 0.69633665 -0.30366335 1.0 0.29732991 0.70267009 -0.29732991 1.0 0.29099647 0.70900353 -0.29099647 1.0 0.28466303 0.71533697 -0.28466303 1.0 0.27832959 0.72167041 -0.27832959 1.0 0.27199615 0.72800385 -0.27199615 1.0 0.27199615 0.72800385 -0.27199615 1.0 0.25107337 0.71046509 -0.25107337 1.0 0.23015059 0.69292634 -0.23015059 1.0 0.20922781 0.67538758 -0.20922781 1.0 0.18830503 0.65784882 -0.18830503 1.0 0.16738224 0.64031006 -0.16738224 1.0 0.14645946 0.62277130 -0.14645946 1.0 0.12553668 0.60523255 -0.12553668 1.0 0.10461390 0.58769379 -0.10461390 1.0 0.08369112 0.57015503 -0.08369112 1.0 0.06276834 0.55261627 -0.06276834 1.0 0.04184556 0.53507752 -0.04184556 1.0 0.02092278 0.51753876 -0.02092278 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00641026 0.49358974 0.00641026 1.0 0.01282051 0.48717949 0.01282051 1.0 0.01923077 0.48076923 0.01923077 1.0 0.02564103 0.47435897 0.02564103 1.0 0.03205128 0.46794872 0.03205128 1.0 0.03846154 0.46153846 0.03846154 1.0 0.04487179 0.45512821 0.04487179 1.0 0.05128205 0.44871795 0.05128205 1.0 0.05769231 0.44230769 0.05769231 1.0 0.06410256 0.43589744 0.06410256 1.0 0.07051282 0.42948718 0.07051282 1.0 0.07692308 0.42307692 0.07692308 1.0 0.08333333 0.41666667 0.08333333 1.0 0.08974359 0.41025641 0.08974359 1.0 0.09615385 0.40384615 0.09615385 1.0 0.10256410 0.39743590 0.10256410 1.0 0.10897436 0.39102564 0.10897436 1.0 0.11538462 0.38461538 0.11538462 1.0 0.12179487 0.37820513 0.12179487 1.0 0.12820513 0.37179487 0.12820513 1.0 0.13461538 0.36538462 0.13461538 1.0 0.14102564 0.35897436 0.14102564 1.0 0.14743590 0.35256410 0.14743590 1.0 0.15384615 0.34615385 0.15384615 1.0 0.16025641 0.33974359 0.16025641 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17307692 0.32692308 0.17307692 1.0 0.17948718 0.32051282 0.17948718 1.0 0.18589744 0.31410256 0.18589744 1.0 0.19230769 0.30769231 0.19230769 1.0 0.19871795 0.30128205 0.19871795 1.0 0.20512821 0.29487179 0.20512821 1.0 0.21153846 0.28846154 0.21153846 1.0 0.21794872 0.28205128 0.21794872 1.0 0.22435897 0.27564103 0.22435897 1.0 0.23076923 0.26923077 0.23076923 1.0 0.23717949 0.26282051 0.23717949 1.0 0.24358974 0.25641026 0.24358974 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26923077 0.26923077 0.22738521 1.0 0.28846154 0.28846154 0.20477042 1.0 0.30769231 0.30769231 0.18215562 1.0 0.32692308 0.32692308 0.15954083 1.0 0.34615385 0.34615385 0.13692604 1.0 0.36538462 0.36538462 0.11431125 1.0 0.38461538 0.38461538 0.09169646 1.0 0.40384615 0.40384615 0.06908166 1.0 0.42307692 0.42307692 0.04646687 1.0 0.44230769 0.44230769 0.02385208 1.0 0.46153846 0.46153846 0.00123729 1.0 0.48076923 0.48076923 -0.02137750 1.0 0.50000000 0.50000000 -0.04399230 1.0 0.50000000 0.50000000 -0.04399230 1.0 0.50000000 0.50000000 -0.05293362 1.0 0.50000000 0.50000000 -0.06187495 1.0 0.50000000 0.50000000 -0.07081628 1.0 0.50000000 0.50000000 -0.07975761 1.0 0.50000000 0.50000000 -0.08869893 1.0 0.50000000 0.50000000 -0.09764026 1.0 0.50000000 0.50000000 -0.10658159 1.0 0.50000000 0.50000000 -0.11552292 1.0 0.50000000 0.50000000 -0.12446424 1.0 0.50000000 0.50000000 -0.13340557 1.0 0.50000000 0.50000000 -0.14234690 1.0 0.50000000 0.50000000 -0.15128823 1.0 0.50000000 0.50000000 -0.16022955 1.0 0.50000000 0.50000000 -0.16917088 1.0 0.50000000 0.50000000 -0.17811221 1.0 0.50000000 0.50000000 -0.18705354 1.0 0.50000000 0.50000000 -0.19599486 1.0 0.50000000 0.50000000 -0.20493619 1.0 0.50000000 0.50000000 -0.21387752 1.0 0.50000000 0.50000000 -0.22281885 1.0 0.50000000 0.50000000 -0.23176017 1.0 0.50000000 0.50000000 -0.24070150 1.0 0.50000000 0.50000000 -0.24964283 1.0 0.50000000 0.50000000 -0.25858416 1.0 0.50000000 0.50000000 -0.26752548 1.0 0.50000000 0.50000000 -0.27646681 1.0 0.50000000 0.50000000 -0.28540814 1.0 0.50000000 0.50000000 -0.29434947 1.0 0.50000000 0.50000000 -0.30329079 1.0 0.50000000 0.50000000 -0.31223212 1.0 0.50000000 0.50000000 -0.32117345 1.0 0.50000000 0.50000000 -0.33011478 1.0 0.50000000 0.50000000 -0.33905610 1.0 0.50000000 0.50000000 -0.34799743 1.0 0.50000000 0.50000000 -0.35693876 1.0 0.50000000 0.50000000 -0.36588009 1.0 0.50000000 0.50000000 -0.37482141 1.0 0.50000000 0.50000000 -0.38376274 1.0 0.50000000 0.50000000 -0.39270407 1.0 0.50000000 0.50000000 -0.40164540 1.0 0.50000000 0.50000000 -0.41058672 1.0 0.50000000 0.50000000 -0.41952805 1.0 0.50000000 0.50000000 -0.42846938 1.0 0.50000000 0.50000000 -0.43741071 1.0 0.50000000 0.50000000 -0.44635203 1.0 0.50000000 0.50000000 -0.45529336 1.0 0.50000000 0.50000000 -0.46423469 1.0 0.50000000 0.50000000 -0.47317602 1.0 0.50000000 0.50000000 -0.48211734 1.0 0.50000000 0.50000000 -0.49105867 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.02083333 0.02083333 0.47916667 1.0 0.04166667 0.04166667 0.45833333 1.0 0.06250000 0.06250000 0.43750000 1.0 0.08333333 0.08333333 0.41666667 1.0 0.10416667 0.10416667 0.39583333 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14583333 0.14583333 0.35416667 1.0 0.16666667 0.16666667 0.33333333 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20833333 0.20833333 0.29166667 1.0 0.22916667 0.22916667 0.27083333 1.0 0.25000000 0.25000000 0.25000000 1.0