! Pwscf input file created with ciftopw.py ! Compound: Ba(ZnSi)2 &control calculation = 'bands' prefix = 'BaxZnSix2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3614029944571922 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7202632520594724 celldm(5) = -0.7202632520594724 celldm(6) = 0.4405265041189449 nat = 5 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-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-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 329 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01000000 1.0 0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.03000000 1.0 0.00000000 0.00000000 0.04000000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.07000000 1.0 0.00000000 0.00000000 0.08000000 1.0 0.00000000 0.00000000 0.09000000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11000000 1.0 0.00000000 0.00000000 0.12000000 1.0 0.00000000 0.00000000 0.13000000 1.0 0.00000000 0.00000000 0.14000000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.16000000 1.0 0.00000000 0.00000000 0.17000000 1.0 0.00000000 0.00000000 0.18000000 1.0 0.00000000 0.00000000 0.19000000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.21000000 1.0 0.00000000 0.00000000 0.22000000 1.0 0.00000000 0.00000000 0.23000000 1.0 0.00000000 0.00000000 0.24000000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26000000 1.0 0.00000000 0.00000000 0.27000000 1.0 0.00000000 0.00000000 0.28000000 1.0 0.00000000 0.00000000 0.29000000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31000000 1.0 0.00000000 0.00000000 0.32000000 1.0 0.00000000 0.00000000 0.33000000 1.0 0.00000000 0.00000000 0.34000000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.36000000 1.0 0.00000000 0.00000000 0.37000000 1.0 0.00000000 0.00000000 0.38000000 1.0 0.00000000 0.00000000 0.39000000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41000000 1.0 0.00000000 0.00000000 0.42000000 1.0 0.00000000 0.00000000 0.43000000 1.0 0.00000000 0.00000000 0.44000000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.46000000 1.0 0.00000000 0.00000000 0.47000000 1.0 0.00000000 0.00000000 0.48000000 1.0 0.00000000 0.00000000 0.49000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00970953 0.00970953 0.50000000 1.0 -0.01941906 0.01941906 0.50000000 1.0 -0.02912859 0.02912859 0.50000000 1.0 -0.03883813 0.03883813 0.50000000 1.0 -0.04854766 0.04854766 0.50000000 1.0 -0.05825719 0.05825719 0.50000000 1.0 -0.06796672 0.06796672 0.50000000 1.0 -0.07767625 0.07767625 0.50000000 1.0 -0.08738578 0.08738578 0.50000000 1.0 -0.09709531 0.09709531 0.50000000 1.0 -0.09709531 0.09709531 0.50000000 1.0 -0.10404195 0.10404195 0.49305337 1.0 -0.11098858 0.11098858 0.48610673 1.0 -0.11793521 0.11793521 0.47916010 1.0 -0.12488184 0.12488184 0.47221347 1.0 -0.13182848 0.13182848 0.46526684 1.0 -0.13877511 0.13877511 0.45832020 1.0 -0.14572174 0.14572174 0.45137357 1.0 -0.15266837 0.15266837 0.44442694 1.0 -0.15961501 0.15961501 0.43748031 1.0 -0.16656164 0.16656164 0.43053367 1.0 -0.17350827 0.17350827 0.42358704 1.0 -0.18045490 0.18045490 0.41664041 1.0 -0.18740154 0.18740154 0.40969378 1.0 -0.19434817 0.19434817 0.40274714 1.0 -0.20129480 0.20129480 0.39580051 1.0 -0.20824143 0.20824143 0.38885388 1.0 -0.21518807 0.21518807 0.38190725 1.0 -0.22213470 0.22213470 0.37496061 1.0 -0.22908133 0.22908133 0.36801398 1.0 -0.23602796 0.23602796 0.36106735 1.0 -0.24297460 0.24297460 0.35412072 1.0 -0.24992123 0.24992123 0.34717408 1.0 -0.25686786 0.25686786 0.34022745 1.0 -0.26381449 0.26381449 0.33328082 1.0 -0.27076113 0.27076113 0.32633419 1.0 -0.27770776 0.27770776 0.31938755 1.0 -0.28465439 0.28465439 0.31244092 1.0 -0.29160102 0.29160102 0.30549429 1.0 -0.29854766 0.29854766 0.29854766 1.0 -0.29854766 0.29854766 0.29854766 1.0 -0.29143938 0.29143938 0.29143938 1.0 -0.28433110 0.28433110 0.28433110 1.0 -0.27722282 0.27722282 0.27722282 1.0 -0.27011455 0.27011455 0.27011455 1.0 -0.26300627 0.26300627 0.26300627 1.0 -0.25589799 0.25589799 0.25589799 1.0 -0.24878971 0.24878971 0.24878971 1.0 -0.24168144 0.24168144 0.24168144 1.0 -0.23457316 0.23457316 0.23457316 1.0 -0.22746488 0.22746488 0.22746488 1.0 -0.22035660 0.22035660 0.22035660 1.0 -0.21324833 0.21324833 0.21324833 1.0 -0.20614005 0.20614005 0.20614005 1.0 -0.19903177 0.19903177 0.19903177 1.0 -0.19192349 0.19192349 0.19192349 1.0 -0.18481522 0.18481522 0.18481522 1.0 -0.17770694 0.17770694 0.17770694 1.0 -0.17059866 0.17059866 0.17059866 1.0 -0.16349038 0.16349038 0.16349038 1.0 -0.15638211 0.15638211 0.15638211 1.0 -0.14927383 0.14927383 0.14927383 1.0 -0.14216555 0.14216555 0.14216555 1.0 -0.13505727 0.13505727 0.13505727 1.0 -0.12794900 0.12794900 0.12794900 1.0 -0.12084072 0.12084072 0.12084072 1.0 -0.11373244 0.11373244 0.11373244 1.0 -0.10662416 0.10662416 0.10662416 1.0 -0.09951589 0.09951589 0.09951589 1.0 -0.09240761 0.09240761 0.09240761 1.0 -0.08529933 0.08529933 0.08529933 1.0 -0.07819105 0.07819105 0.07819105 1.0 -0.07108278 0.07108278 0.07108278 1.0 -0.06397450 0.06397450 0.06397450 1.0 -0.05686622 0.05686622 0.05686622 1.0 -0.04975794 0.04975794 0.04975794 1.0 -0.04264967 0.04264967 0.04264967 1.0 -0.03554139 0.03554139 0.03554139 1.0 -0.02843311 0.02843311 0.02843311 1.0 -0.02132483 0.02132483 0.02132483 1.0 -0.01421656 0.01421656 0.01421656 1.0 -0.00710828 0.00710828 0.00710828 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01612903 0.01612903 -0.01612903 1.0 0.03225806 0.03225806 -0.03225806 1.0 0.04838710 0.04838710 -0.04838710 1.0 0.06451613 0.06451613 -0.06451613 1.0 0.08064516 0.08064516 -0.08064516 1.0 0.09677419 0.09677419 -0.09677419 1.0 0.11290323 0.11290323 -0.11290323 1.0 0.12903226 0.12903226 -0.12903226 1.0 0.14516129 0.14516129 -0.14516129 1.0 0.16129032 0.16129032 -0.16129032 1.0 0.17741935 0.17741935 -0.17741935 1.0 0.19354839 0.19354839 -0.19354839 1.0 0.20967742 0.20967742 -0.20967742 1.0 0.22580645 0.22580645 -0.22580645 1.0 0.24193548 0.24193548 -0.24193548 1.0 0.25806452 0.25806452 -0.25806452 1.0 0.27419355 0.27419355 -0.27419355 1.0 0.29032258 0.29032258 -0.29032258 1.0 0.30645161 0.30645161 -0.30645161 1.0 0.32258065 0.32258065 -0.32258065 1.0 0.33870968 0.33870968 -0.33870968 1.0 0.35483871 0.35483871 -0.35483871 1.0 0.37096774 0.37096774 -0.37096774 1.0 0.38709677 0.38709677 -0.38709677 1.0 0.40322581 0.40322581 -0.40322581 1.0 0.41935484 0.41935484 -0.41935484 1.0 0.43548387 0.43548387 -0.43548387 1.0 0.45161290 0.45161290 -0.45161290 1.0 0.46774194 0.46774194 -0.46774194 1.0 0.48387097 0.48387097 -0.48387097 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49305337 0.50694663 -0.49305337 1.0 0.48610673 0.51389327 -0.48610673 1.0 0.47916010 0.52083990 -0.47916010 1.0 0.47221347 0.52778653 -0.47221347 1.0 0.46526684 0.53473316 -0.46526684 1.0 0.45832020 0.54167980 -0.45832020 1.0 0.45137357 0.54862643 -0.45137357 1.0 0.44442694 0.55557306 -0.44442694 1.0 0.43748031 0.56251969 -0.43748031 1.0 0.43053367 0.56946633 -0.43053367 1.0 0.42358704 0.57641296 -0.42358704 1.0 0.41664041 0.58335959 -0.41664041 1.0 0.40969378 0.59030622 -0.40969378 1.0 0.40274714 0.59725286 -0.40274714 1.0 0.39580051 0.60419949 -0.39580051 1.0 0.38885388 0.61114612 -0.38885388 1.0 0.38190725 0.61809275 -0.38190725 1.0 0.37496061 0.62503939 -0.37496061 1.0 0.36801398 0.63198602 -0.36801398 1.0 0.36106735 0.63893265 -0.36106735 1.0 0.35412072 0.64587928 -0.35412072 1.0 0.34717408 0.65282592 -0.34717408 1.0 0.34022745 0.65977255 -0.34022745 1.0 0.33328082 0.66671918 -0.33328082 1.0 0.32633419 0.67366581 -0.32633419 1.0 0.31938755 0.68061245 -0.31938755 1.0 0.31244092 0.68755908 -0.31244092 1.0 0.30549429 0.69450571 -0.30549429 1.0 0.29854766 0.70145234 -0.29854766 1.0 0.29854766 0.70145234 -0.29854766 1.0 0.28098603 0.68960220 -0.28098603 1.0 0.26342440 0.67775207 -0.26342440 1.0 0.24586278 0.66590193 -0.24586278 1.0 0.22830115 0.65405179 -0.22830115 1.0 0.21073952 0.64220165 -0.21073952 1.0 0.19317790 0.63035152 -0.19317790 1.0 0.17561627 0.61850138 -0.17561627 1.0 0.15805464 0.60665124 -0.15805464 1.0 0.14049302 0.59480110 -0.14049302 1.0 0.12293139 0.58295096 -0.12293139 1.0 0.10536976 0.57110083 -0.10536976 1.0 0.08780813 0.55925069 -0.08780813 1.0 0.07024651 0.54740055 -0.07024651 1.0 0.05268488 0.53555041 -0.05268488 1.0 0.03512325 0.52370028 -0.03512325 1.0 0.01756163 0.51185014 -0.01756163 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00714286 0.49285714 0.00714286 1.0 0.01428571 0.48571429 0.01428571 1.0 0.02142857 0.47857143 0.02142857 1.0 0.02857143 0.47142857 0.02857143 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04285714 0.45714286 0.04285714 1.0 0.05000000 0.45000000 0.05000000 1.0 0.05714286 0.44285714 0.05714286 1.0 0.06428571 0.43571429 0.06428571 1.0 0.07142857 0.42857143 0.07142857 1.0 0.07857143 0.42142857 0.07857143 1.0 0.08571429 0.41428571 0.08571429 1.0 0.09285714 0.40714286 0.09285714 1.0 0.10000000 0.40000000 0.10000000 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11428571 0.38571429 0.11428571 1.0 0.12142857 0.37857143 0.12142857 1.0 0.12857143 0.37142857 0.12857143 1.0 0.13571429 0.36428571 0.13571429 1.0 0.14285714 0.35714286 0.14285714 1.0 0.15000000 0.35000000 0.15000000 1.0 0.15714286 0.34285714 0.15714286 1.0 0.16428571 0.33571429 0.16428571 1.0 0.17142857 0.32857143 0.17142857 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18571429 0.31428571 0.18571429 1.0 0.19285714 0.30714286 0.19285714 1.0 0.20000000 0.30000000 0.20000000 1.0 0.20714286 0.29285714 0.20714286 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22142857 0.27857143 0.22142857 1.0 0.22857143 0.27142857 0.22857143 1.0 0.23571429 0.26428571 0.23571429 1.0 0.24285714 0.25714286 0.24285714 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26315789 0.26315789 0.23173183 1.0 0.27631579 0.27631579 0.21346365 1.0 0.28947368 0.28947368 0.19519548 1.0 0.30263158 0.30263158 0.17692730 1.0 0.31578947 0.31578947 0.15865913 1.0 0.32894737 0.32894737 0.14039095 1.0 0.34210526 0.34210526 0.12212278 1.0 0.35526316 0.35526316 0.10385460 1.0 0.36842105 0.36842105 0.08558643 1.0 0.38157895 0.38157895 0.06731826 1.0 0.39473684 0.39473684 0.04905008 1.0 0.40789474 0.40789474 0.03078191 1.0 0.42105263 0.42105263 0.01251373 1.0 0.43421053 0.43421053 -0.00575444 1.0 0.44736842 0.44736842 -0.02402262 1.0 0.46052632 0.46052632 -0.04229079 1.0 0.47368421 0.47368421 -0.06055897 1.0 0.48684211 0.48684211 -0.07882714 1.0 0.50000000 0.50000000 -0.09709531 1.0 0.50000000 0.50000000 -0.09709531 1.0 0.50000000 0.50000000 -0.10716793 1.0 0.50000000 0.50000000 -0.11724055 1.0 0.50000000 0.50000000 -0.12731317 1.0 0.50000000 0.50000000 -0.13738578 1.0 0.50000000 0.50000000 -0.14745840 1.0 0.50000000 0.50000000 -0.15753102 1.0 0.50000000 0.50000000 -0.16760363 1.0 0.50000000 0.50000000 -0.17767625 1.0 0.50000000 0.50000000 -0.18774887 1.0 0.50000000 0.50000000 -0.19782149 1.0 0.50000000 0.50000000 -0.20789410 1.0 0.50000000 0.50000000 -0.21796672 1.0 0.50000000 0.50000000 -0.22803934 1.0 0.50000000 0.50000000 -0.23811195 1.0 0.50000000 0.50000000 -0.24818457 1.0 0.50000000 0.50000000 -0.25825719 1.0 0.50000000 0.50000000 -0.26832981 1.0 0.50000000 0.50000000 -0.27840242 1.0 0.50000000 0.50000000 -0.28847504 1.0 0.50000000 0.50000000 -0.29854766 1.0 0.50000000 0.50000000 -0.30862027 1.0 0.50000000 0.50000000 -0.31869289 1.0 0.50000000 0.50000000 -0.32876551 1.0 0.50000000 0.50000000 -0.33883813 1.0 0.50000000 0.50000000 -0.34891074 1.0 0.50000000 0.50000000 -0.35898336 1.0 0.50000000 0.50000000 -0.36905598 1.0 0.50000000 0.50000000 -0.37912859 1.0 0.50000000 0.50000000 -0.38920121 1.0 0.50000000 0.50000000 -0.39927383 1.0 0.50000000 0.50000000 -0.40934645 1.0 0.50000000 0.50000000 -0.41941906 1.0 0.50000000 0.50000000 -0.42949168 1.0 0.50000000 0.50000000 -0.43956430 1.0 0.50000000 0.50000000 -0.44963691 1.0 0.50000000 0.50000000 -0.45970953 1.0 0.50000000 0.50000000 -0.46978215 1.0 0.50000000 0.50000000 -0.47985477 1.0 0.50000000 0.50000000 -0.48992738 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01562500 0.01562500 0.48437500 1.0 0.03125000 0.03125000 0.46875000 1.0 0.04687500 0.04687500 0.45312500 1.0 0.06250000 0.06250000 0.43750000 1.0 0.07812500 0.07812500 0.42187500 1.0 0.09375000 0.09375000 0.40625000 1.0 0.10937500 0.10937500 0.39062500 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14062500 0.14062500 0.35937500 1.0 0.15625000 0.15625000 0.34375000 1.0 0.17187500 0.17187500 0.32812500 1.0 0.18750000 0.18750000 0.31250000 1.0 0.20312500 0.20312500 0.29687500 1.0 0.21875000 0.21875000 0.28125000 1.0 0.23437500 0.23437500 0.26562500 1.0 0.25000000 0.25000000 0.25000000 1.0