! Pwscf input file created with ciftopw.py ! Compound: KLi6IrO6 &control calculation = 'bands' prefix = 'KLi6IrO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9981504368253908 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999998 celldm(4) = -0.1998938822720059 celldm(5) = -0.1998938822720059 celldm(6) = -0.1998938822720059 nat = 14 ntyp = 4 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ir 192.2170 Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 309 0.00000000 0.00000000 0.00000000 1.0 0.00905877 -0.01268036 0.00905877 1.0 0.01811754 -0.02536072 0.01811754 1.0 0.02717632 -0.03804108 0.02717632 1.0 0.03623509 -0.05072143 0.03623509 1.0 0.04529386 -0.06340179 0.04529386 1.0 0.05435263 -0.07608215 0.05435263 1.0 0.06341140 -0.08876251 0.06341140 1.0 0.07247018 -0.10144287 0.07247018 1.0 0.08152895 -0.11412323 0.08152895 1.0 0.09058772 -0.12680358 0.09058772 1.0 0.09964649 -0.13948394 0.09964649 1.0 0.10870527 -0.15216430 0.10870527 1.0 0.11776404 -0.16484466 0.11776404 1.0 0.12682281 -0.17752502 0.12682281 1.0 0.13588158 -0.19020538 0.13588158 1.0 0.14494035 -0.20288573 0.14494035 1.0 0.15399913 -0.21556609 0.15399913 1.0 0.16305790 -0.22824645 0.16305790 1.0 0.17211667 -0.24092681 0.17211667 1.0 0.18117544 -0.25360717 0.18117544 1.0 0.19023421 -0.26628753 0.19023421 1.0 0.19929299 -0.27896788 0.19929299 1.0 0.20835176 -0.29164824 0.20835176 1.0 0.21741053 -0.30432860 0.21741053 1.0 0.22646930 -0.31700896 0.22646930 1.0 0.23552807 -0.32968932 0.23552807 1.0 0.24458685 -0.34236968 0.24458685 1.0 0.25364562 -0.35505003 0.25364562 1.0 0.26270439 -0.36773039 0.26270439 1.0 0.27176316 -0.38041075 0.27176316 1.0 0.28082193 -0.39309111 0.28082193 1.0 0.28988071 -0.40577147 0.28988071 1.0 0.29893948 -0.41845183 0.29893948 1.0 0.30799825 -0.43113218 0.30799825 1.0 0.31705702 -0.44381254 0.31705702 1.0 0.32611580 -0.45649290 0.32611580 1.0 0.33517457 -0.46917326 0.33517457 1.0 0.34423334 -0.48185362 0.34423334 1.0 0.35329211 -0.49453398 0.35329211 1.0 0.36235088 -0.50721433 0.36235088 1.0 0.37140966 -0.51989469 0.37140966 1.0 0.38046843 -0.53257505 0.38046843 1.0 0.38952720 -0.54525541 0.38952720 1.0 0.39858597 -0.55793577 0.39858597 1.0 0.40764474 -0.57061613 0.40764474 1.0 0.41670352 -0.58329648 0.41670352 1.0 0.41670352 -0.58329648 0.41670352 1.0 0.42364489 -0.57635511 0.42364489 1.0 0.43058626 -0.56941374 0.43058626 1.0 0.43752764 -0.56247236 0.43752764 1.0 0.44446901 -0.55553099 0.44446901 1.0 0.45141038 -0.54858962 0.45141038 1.0 0.45835176 -0.54164824 0.45835176 1.0 0.46529313 -0.53470687 0.46529313 1.0 0.47223451 -0.52776549 0.47223451 1.0 0.47917588 -0.52082412 0.47917588 1.0 0.48611725 -0.51388275 0.48611725 1.0 0.49305863 -0.50694137 0.49305863 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.49666814 -0.48333186 0.49666814 1.0 0.49333628 -0.46666372 0.49333628 1.0 0.49000442 -0.44999558 0.49000442 1.0 0.48667256 -0.43332744 0.48667256 1.0 0.48334070 -0.41665930 0.48334070 1.0 0.48000884 -0.39999116 0.48000884 1.0 0.47667698 -0.38332302 0.47667698 1.0 0.47334513 -0.36665487 0.47334513 1.0 0.47001327 -0.34998673 0.47001327 1.0 0.46668141 -0.33331859 0.46668141 1.0 0.46334955 -0.31665045 0.46334955 1.0 0.46001769 -0.29998231 0.46001769 1.0 0.45668583 -0.28331417 0.45668583 1.0 0.45335397 -0.26664603 0.45335397 1.0 0.45002211 -0.24997789 0.45002211 1.0 0.44669025 -0.23330975 0.44669025 1.0 0.44335839 -0.21664161 0.44335839 1.0 0.44002653 -0.19997347 0.44002653 1.0 0.43669467 -0.18330533 0.43669467 1.0 0.43336281 -0.16663719 0.43336281 1.0 0.43003095 -0.14996905 0.43003095 1.0 0.42669909 -0.13330091 0.42669909 1.0 0.42336724 -0.11663276 0.42336724 1.0 0.42003538 -0.09996462 0.42003538 1.0 0.41670352 -0.08329648 0.41670352 1.0 0.41337166 -0.06662834 0.41337166 1.0 0.41003980 -0.04996020 0.41003980 1.0 0.40670794 -0.03329206 0.40670794 1.0 0.40337608 -0.01662392 0.40337608 1.0 0.40004422 0.00004422 0.40004422 1.0 0.39671236 0.01671236 0.39671236 1.0 0.39338050 0.03338050 0.39338050 1.0 0.39004864 0.05004864 0.39004864 1.0 0.38671678 0.06671678 0.38671678 1.0 0.38338492 0.08338492 0.38338492 1.0 0.38005306 0.10005306 0.38005306 1.0 0.37672120 0.11672120 0.37672120 1.0 0.37338934 0.13338934 0.37338934 1.0 0.37005749 0.15005749 0.37005749 1.0 0.36672563 0.16672563 0.36672563 1.0 0.36339377 0.18339377 0.36339377 1.0 0.36006191 0.20006191 0.36006191 1.0 0.35673005 0.21673005 0.35673005 1.0 0.35339819 0.23339819 0.35339819 1.0 0.35006633 0.25006633 0.35006633 1.0 0.34673447 0.26673447 0.34673447 1.0 0.34340261 0.28340261 0.34340261 1.0 0.34007075 0.30007075 0.34007075 1.0 0.33673889 0.31673889 0.33673889 1.0 0.33340703 0.33340703 0.33340703 1.0 0.33340703 0.33340703 0.33340703 1.0 0.32599799 0.32599799 0.32599799 1.0 0.31858894 0.31858894 0.31858894 1.0 0.31117990 0.31117990 0.31117990 1.0 0.30377085 0.30377085 0.30377085 1.0 0.29636181 0.29636181 0.29636181 1.0 0.28895276 0.28895276 0.28895276 1.0 0.28154372 0.28154372 0.28154372 1.0 0.27413467 0.27413467 0.27413467 1.0 0.26672563 0.26672563 0.26672563 1.0 0.25931658 0.25931658 0.25931658 1.0 0.25190754 0.25190754 0.25190754 1.0 0.24449849 0.24449849 0.24449849 1.0 0.23708945 0.23708945 0.23708945 1.0 0.22968040 0.22968040 0.22968040 1.0 0.22227136 0.22227136 0.22227136 1.0 0.21486231 0.21486231 0.21486231 1.0 0.20745326 0.20745326 0.20745326 1.0 0.20004422 0.20004422 0.20004422 1.0 0.19263517 0.19263517 0.19263517 1.0 0.18522613 0.18522613 0.18522613 1.0 0.17781708 0.17781708 0.17781708 1.0 0.17040804 0.17040804 0.17040804 1.0 0.16299899 0.16299899 0.16299899 1.0 0.15558995 0.15558995 0.15558995 1.0 0.14818090 0.14818090 0.14818090 1.0 0.14077186 0.14077186 0.14077186 1.0 0.13336281 0.13336281 0.13336281 1.0 0.12595377 0.12595377 0.12595377 1.0 0.11854472 0.11854472 0.11854472 1.0 0.11113568 0.11113568 0.11113568 1.0 0.10372663 0.10372663 0.10372663 1.0 0.09631759 0.09631759 0.09631759 1.0 0.08890854 0.08890854 0.08890854 1.0 0.08149950 0.08149950 0.08149950 1.0 0.07409045 0.07409045 0.07409045 1.0 0.06668141 0.06668141 0.06668141 1.0 0.05927236 0.05927236 0.05927236 1.0 0.05186332 0.05186332 0.05186332 1.0 0.04445427 0.04445427 0.04445427 1.0 0.03704523 0.03704523 0.03704523 1.0 0.02963618 0.02963618 0.02963618 1.0 0.02222714 0.02222714 0.02222714 1.0 0.01481809 0.01481809 0.01481809 1.0 0.00740905 0.00740905 0.00740905 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01282051 -0.01282051 0.00000000 1.0 0.02564103 -0.02564103 0.00000000 1.0 0.03846154 -0.03846154 0.00000000 1.0 0.05128205 -0.05128205 0.00000000 1.0 0.06410256 -0.06410256 0.00000000 1.0 0.07692308 -0.07692308 0.00000000 1.0 0.08974359 -0.08974359 0.00000000 1.0 0.10256410 -0.10256410 0.00000000 1.0 0.11538462 -0.11538462 0.00000000 1.0 0.12820513 -0.12820513 0.00000000 1.0 0.14102564 -0.14102564 0.00000000 1.0 0.15384615 -0.15384615 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.17948718 -0.17948718 0.00000000 1.0 0.19230769 -0.19230769 0.00000000 1.0 0.20512821 -0.20512821 0.00000000 1.0 0.21794872 -0.21794872 0.00000000 1.0 0.23076923 -0.23076923 0.00000000 1.0 0.24358974 -0.24358974 0.00000000 1.0 0.25641026 -0.25641026 0.00000000 1.0 0.26923077 -0.26923077 0.00000000 1.0 0.28205128 -0.28205128 0.00000000 1.0 0.29487179 -0.29487179 0.00000000 1.0 0.30769231 -0.30769231 0.00000000 1.0 0.32051282 -0.32051282 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.34615385 -0.34615385 0.00000000 1.0 0.35897436 -0.35897436 0.00000000 1.0 0.37179487 -0.37179487 0.00000000 1.0 0.38461538 -0.38461538 0.00000000 1.0 0.39743590 -0.39743590 0.00000000 1.0 0.41025641 -0.41025641 0.00000000 1.0 0.42307692 -0.42307692 0.00000000 1.0 0.43589744 -0.43589744 0.00000000 1.0 0.44871795 -0.44871795 0.00000000 1.0 0.46153846 -0.46153846 0.00000000 1.0 0.47435897 -0.47435897 0.00000000 1.0 0.48717949 -0.48717949 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50333186 -0.49666814 -0.01666814 1.0 0.50666372 -0.49333628 -0.03333628 1.0 0.50999558 -0.49000442 -0.05000442 1.0 0.51332744 -0.48667256 -0.06667256 1.0 0.51665930 -0.48334070 -0.08334070 1.0 0.51999116 -0.48000884 -0.10000884 1.0 0.52332302 -0.47667698 -0.11667698 1.0 0.52665487 -0.47334513 -0.13334513 1.0 0.52998673 -0.47001327 -0.15001327 1.0 0.53331859 -0.46668141 -0.16668141 1.0 0.53665045 -0.46334955 -0.18334955 1.0 0.53998231 -0.46001769 -0.20001769 1.0 0.54331417 -0.45668583 -0.21668583 1.0 0.54664603 -0.45335397 -0.23335397 1.0 0.54997789 -0.45002211 -0.25002211 1.0 0.55330975 -0.44669025 -0.26669025 1.0 0.55664161 -0.44335839 -0.28335839 1.0 0.55997347 -0.44002653 -0.30002653 1.0 0.56330533 -0.43669467 -0.31669467 1.0 0.56663719 -0.43336281 -0.33336281 1.0 0.56996905 -0.43003095 -0.35003095 1.0 0.57330091 -0.42669909 -0.36669909 1.0 0.57663276 -0.42336724 -0.38336724 1.0 0.57996462 -0.42003538 -0.40003538 1.0 0.58329648 -0.41670352 -0.41670352 1.0 0.58329648 -0.41670352 -0.41670352 1.0 0.59023786 -0.40976214 -0.40976214 1.0 0.59717923 -0.40282077 -0.40282077 1.0 0.60412060 -0.39587940 -0.39587940 1.0 0.61106198 -0.38893802 -0.38893802 1.0 0.61800335 -0.38199665 -0.38199665 1.0 0.62494473 -0.37505527 -0.37505527 1.0 0.63188610 -0.36811390 -0.36811390 1.0 0.63882747 -0.36117253 -0.36117253 1.0 0.64576885 -0.35423115 -0.35423115 1.0 0.65271022 -0.34728978 -0.34728978 1.0 0.65965159 -0.34034841 -0.34034841 1.0 0.66659297 -0.33340703 -0.33340703 1.0 0.66659297 -0.33340703 -0.33340703 1.0 0.66138694 -0.32298806 -0.32298806 1.0 0.65618091 -0.31256909 -0.31256909 1.0 0.65097488 -0.30215012 -0.30215012 1.0 0.64576885 -0.29173115 -0.29173115 1.0 0.64056282 -0.28131218 -0.28131218 1.0 0.63535679 -0.27089321 -0.27089321 1.0 0.63015076 -0.26047424 -0.26047424 1.0 0.62494473 -0.25005527 -0.25005527 1.0 0.61973870 -0.23963630 -0.23963630 1.0 0.61453267 -0.22921733 -0.22921733 1.0 0.60932663 -0.21879837 -0.21879837 1.0 0.60412060 -0.20837940 -0.20837940 1.0 0.59891457 -0.19796043 -0.19796043 1.0 0.59370854 -0.18754146 -0.18754146 1.0 0.58850251 -0.17712249 -0.17712249 1.0 0.58329648 -0.16670352 -0.16670352 1.0 0.57809045 -0.15628455 -0.15628455 1.0 0.57288442 -0.14586558 -0.14586558 1.0 0.56767839 -0.13544661 -0.13544661 1.0 0.56247236 -0.12502764 -0.12502764 1.0 0.55726633 -0.11460867 -0.11460867 1.0 0.55206030 -0.10418970 -0.10418970 1.0 0.54685427 -0.09377073 -0.09377073 1.0 0.54164824 -0.08335176 -0.08335176 1.0 0.53644221 -0.07293279 -0.07293279 1.0 0.53123618 -0.06251382 -0.06251382 1.0 0.52603015 -0.05209485 -0.05209485 1.0 0.52082412 -0.04167588 -0.04167588 1.0 0.51561809 -0.03125691 -0.03125691 1.0 0.51041206 -0.02083794 -0.02083794 1.0 0.50520603 -0.01041897 -0.01041897 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.01282051 0.01282051 1.0 0.50000000 -0.02564103 0.02564103 1.0 0.50000000 -0.03846154 0.03846154 1.0 0.50000000 -0.05128205 0.05128205 1.0 0.50000000 -0.06410256 0.06410256 1.0 0.50000000 -0.07692308 0.07692308 1.0 0.50000000 -0.08974359 0.08974359 1.0 0.50000000 -0.10256410 0.10256410 1.0 0.50000000 -0.11538462 0.11538462 1.0 0.50000000 -0.12820513 0.12820513 1.0 0.50000000 -0.14102564 0.14102564 1.0 0.50000000 -0.15384615 0.15384615 1.0 0.50000000 -0.16666667 0.16666667 1.0 0.50000000 -0.17948718 0.17948718 1.0 0.50000000 -0.19230769 0.19230769 1.0 0.50000000 -0.20512821 0.20512821 1.0 0.50000000 -0.21794872 0.21794872 1.0 0.50000000 -0.23076923 0.23076923 1.0 0.50000000 -0.24358974 0.24358974 1.0 0.50000000 -0.25641026 0.25641026 1.0 0.50000000 -0.26923077 0.26923077 1.0 0.50000000 -0.28205128 0.28205128 1.0 0.50000000 -0.29487179 0.29487179 1.0 0.50000000 -0.30769231 0.30769231 1.0 0.50000000 -0.32051282 0.32051282 1.0 0.50000000 -0.33333333 0.33333333 1.0 0.50000000 -0.34615385 0.34615385 1.0 0.50000000 -0.35897436 0.35897436 1.0 0.50000000 -0.37179487 0.37179487 1.0 0.50000000 -0.38461538 0.38461538 1.0 0.50000000 -0.39743590 0.39743590 1.0 0.50000000 -0.41025641 0.41025641 1.0 0.50000000 -0.42307692 0.42307692 1.0 0.50000000 -0.43589744 0.43589744 1.0 0.50000000 -0.44871795 0.44871795 1.0 0.50000000 -0.46153846 0.46153846 1.0 0.50000000 -0.47435897 0.47435897 1.0 0.50000000 -0.48717949 0.48717949 1.0 0.50000000 -0.50000000 0.50000000 1.0