! Pwscf input file created with pymatgen.py ! Compound: BaSi3Pd &control calculation = 'bands' prefix = 'BaSi3Pd' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2755653452927174 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7285651135454442 celldm(5) = -0.7285651135454442 celldm(6) = 0.4571302270908882 nat = 5 ntyp = 3 ecutwfc = 44.00000000 ecutrho = 448.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Pd 106.4200 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 336 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00980392 1.0 0.00000000 0.00000000 0.01960784 1.0 0.00000000 -0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.03921569 1.0 0.00000000 -0.00000000 0.04901961 1.0 0.00000000 -0.00000000 0.05882353 1.0 0.00000000 -0.00000000 0.06862745 1.0 0.00000000 0.00000000 0.07843137 1.0 0.00000000 -0.00000000 0.08823529 1.0 0.00000000 -0.00000000 0.09803922 1.0 0.00000000 -0.00000000 0.10784314 1.0 0.00000000 -0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.12745098 1.0 0.00000000 -0.00000000 0.13725490 1.0 -0.00000000 -0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.15686275 1.0 0.00000000 -0.00000000 0.16666667 1.0 0.00000000 -0.00000000 0.17647059 1.0 0.00000000 -0.00000000 0.18627451 1.0 0.00000000 -0.00000000 0.19607843 1.0 0.00000000 -0.00000000 0.20588235 1.0 0.00000000 -0.00000000 0.21568627 1.0 0.00000000 -0.00000000 0.22549020 1.0 0.00000000 -0.00000000 0.23529412 1.0 0.00000000 -0.00000000 0.24509804 1.0 0.00000000 0.00000000 0.25490196 1.0 -0.00000000 0.00000000 0.26470588 1.0 0.00000000 -0.00000000 0.27450980 1.0 0.00000000 -0.00000000 0.28431373 1.0 -0.00000000 -0.00000000 0.29411765 1.0 0.00000000 -0.00000000 0.30392157 1.0 0.00000000 0.00000000 0.31372549 1.0 -0.00000000 0.00000000 0.32352941 1.0 0.00000000 -0.00000000 0.33333333 1.0 0.00000000 -0.00000000 0.34313725 1.0 0.00000000 -0.00000000 0.35294118 1.0 -0.00000000 0.00000000 0.36274510 1.0 0.00000000 -0.00000000 0.37254902 1.0 -0.00000000 -0.00000000 0.38235294 1.0 0.00000000 -0.00000000 0.39215686 1.0 -0.00000000 -0.00000000 0.40196078 1.0 0.00000000 -0.00000000 0.41176471 1.0 -0.00000000 -0.00000000 0.42156863 1.0 0.00000000 -0.00000000 0.43137255 1.0 0.00000000 -0.00000000 0.44117647 1.0 0.00000000 -0.00000000 0.45098039 1.0 0.00000000 -0.00000000 0.46078431 1.0 0.00000000 -0.00000000 0.47058824 1.0 0.00000000 -0.00000000 0.48039216 1.0 0.00000000 -0.00000000 0.49019608 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.00931402 0.00931402 0.50000000 1.0 -0.01862805 0.01862805 0.50000000 1.0 -0.02794207 0.02794207 0.50000000 1.0 -0.03725609 0.03725609 0.50000000 1.0 -0.04657011 0.04657011 0.50000000 1.0 -0.05588414 0.05588414 0.50000000 1.0 -0.06519816 0.06519816 0.50000000 1.0 -0.07451218 0.07451218 0.50000000 1.0 -0.08382621 0.08382621 0.50000000 1.0 -0.09314023 0.09314023 0.50000000 1.0 -0.09314023 0.09314023 0.50000000 1.0 -0.09992123 0.09992123 0.49321900 1.0 -0.10670222 0.10670222 0.48643801 1.0 -0.11348322 0.11348322 0.47965701 1.0 -0.12026421 0.12026421 0.47287602 1.0 -0.12704521 0.12704521 0.46609502 1.0 -0.13382621 0.13382621 0.45931402 1.0 -0.14060720 0.14060720 0.45253303 1.0 -0.14738820 0.14738820 0.44575203 1.0 -0.15416919 0.15416919 0.43897103 1.0 -0.16095019 0.16095019 0.43219004 1.0 -0.16773119 0.16773119 0.42540904 1.0 -0.17451218 0.17451218 0.41862805 1.0 -0.18129318 0.18129318 0.41184705 1.0 -0.18807418 0.18807418 0.40506605 1.0 -0.19485517 0.19485517 0.39828506 1.0 -0.20163617 0.20163617 0.39150406 1.0 -0.20841716 0.20841716 0.38472306 1.0 -0.21519816 0.21519816 0.37794207 1.0 -0.22197916 0.22197916 0.37116107 1.0 -0.22876015 0.22876015 0.36438008 1.0 -0.23554115 0.23554115 0.35759908 1.0 -0.24232215 0.24232215 0.35081808 1.0 -0.24910314 0.24910314 0.34403709 1.0 -0.25588414 0.25588414 0.33725609 1.0 -0.26266513 0.26266513 0.33047510 1.0 -0.26944613 0.26944613 0.32369410 1.0 -0.27622713 0.27622713 0.31691310 1.0 -0.28300812 0.28300812 0.31013211 1.0 -0.28978912 0.28978912 0.30335111 1.0 -0.29657011 0.29657011 0.29657011 1.0 -0.29657011 0.29657011 0.29657011 1.0 -0.28967314 0.28967314 0.28967314 1.0 -0.28277616 0.28277616 0.28277616 1.0 -0.27587918 0.27587918 0.27587918 1.0 -0.26898220 0.26898220 0.26898220 1.0 -0.26208522 0.26208522 0.26208522 1.0 -0.25518824 0.25518824 0.25518824 1.0 -0.24829126 0.24829126 0.24829126 1.0 -0.24139428 0.24139428 0.24139428 1.0 -0.23449730 0.23449730 0.23449730 1.0 -0.22760032 0.22760032 0.22760032 1.0 -0.22070334 0.22070334 0.22070334 1.0 -0.21380636 0.21380636 0.21380636 1.0 -0.20690938 0.20690938 0.20690938 1.0 -0.20001240 0.20001240 0.20001240 1.0 -0.19311542 0.19311542 0.19311542 1.0 -0.18621844 0.18621844 0.18621844 1.0 -0.17932146 0.17932146 0.17932146 1.0 -0.17242449 0.17242449 0.17242449 1.0 -0.16552751 0.16552751 0.16552751 1.0 -0.15863053 0.15863053 0.15863053 1.0 -0.15173355 0.15173355 0.15173355 1.0 -0.14483657 0.14483657 0.14483657 1.0 -0.13793959 0.13793959 0.13793959 1.0 -0.13104261 0.13104261 0.13104261 1.0 -0.12414563 0.12414563 0.12414563 1.0 -0.11724865 0.11724865 0.11724865 1.0 -0.11035167 0.11035167 0.11035167 1.0 -0.10345469 0.10345469 0.10345469 1.0 -0.09655771 0.09655771 0.09655771 1.0 -0.08966073 0.08966073 0.08966073 1.0 -0.08276375 0.08276375 0.08276375 1.0 -0.07586677 0.07586677 0.07586677 1.0 -0.06896979 0.06896979 0.06896979 1.0 -0.06207281 0.06207281 0.06207281 1.0 -0.05517584 0.05517584 0.05517584 1.0 -0.04827886 0.04827886 0.04827886 1.0 -0.04138188 0.04138188 0.04138188 1.0 -0.03448490 0.03448490 0.03448490 1.0 -0.02758792 0.02758792 0.02758792 1.0 -0.02069094 0.02069094 0.02069094 1.0 -0.01379396 0.01379396 0.01379396 1.0 -0.00689698 0.00689698 0.00689698 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 0.49321900 0.50678100 -0.49321900 1.0 0.48643801 0.51356199 -0.48643801 1.0 0.47965701 0.52034299 -0.47965701 1.0 0.47287602 0.52712398 -0.47287602 1.0 0.46609502 0.53390498 -0.46609502 1.0 0.45931402 0.54068598 -0.45931402 1.0 0.45253303 0.54746697 -0.45253303 1.0 0.44575203 0.55424797 -0.44575203 1.0 0.43897103 0.56102897 -0.43897103 1.0 0.43219004 0.56780996 -0.43219004 1.0 0.42540904 0.57459096 -0.42540904 1.0 0.41862805 0.58137195 -0.41862805 1.0 0.41184705 0.58815295 -0.41184705 1.0 0.40506605 0.59493395 -0.40506605 1.0 0.39828506 0.60171494 -0.39828506 1.0 0.39150406 0.60849594 -0.39150406 1.0 0.38472306 0.61527694 -0.38472306 1.0 0.37794207 0.62205793 -0.37794207 1.0 0.37116107 0.62883893 -0.37116107 1.0 0.36438008 0.63561992 -0.36438008 1.0 0.35759908 0.64240092 -0.35759908 1.0 0.35081808 0.64918192 -0.35081808 1.0 0.34403709 0.65596291 -0.34403709 1.0 0.33725609 0.66274391 -0.33725609 1.0 0.33047510 0.66952490 -0.33047510 1.0 0.32369410 0.67630590 -0.32369410 1.0 0.31691310 0.68308690 -0.31691310 1.0 0.31013211 0.68986789 -0.31013211 1.0 0.30335111 0.69664889 -0.30335111 1.0 0.29657011 0.70342989 -0.29657011 1.0 0.29657011 0.70342989 -0.29657011 1.0 0.27912481 0.69146342 -0.27912481 1.0 0.26167951 0.67949696 -0.26167951 1.0 0.24423421 0.66753049 -0.24423421 1.0 0.22678891 0.65556403 -0.22678891 1.0 0.20934361 0.64359757 -0.20934361 1.0 0.19189831 0.63163110 -0.19189831 1.0 0.17445301 0.61966464 -0.17445301 1.0 0.15700771 0.60769817 -0.15700771 1.0 0.13956241 0.59573171 -0.13956241 1.0 0.12211711 0.58376525 -0.12211711 1.0 0.10467181 0.57179878 -0.10467181 1.0 0.08722650 0.55983232 -0.08722650 1.0 0.06978120 0.54786586 -0.06978120 1.0 0.05233590 0.53589939 -0.05233590 1.0 0.03489060 0.52393293 -0.03489060 1.0 0.01744530 0.51196646 -0.01744530 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00694444 0.49305556 0.00694444 1.0 0.01388889 0.48611111 0.01388889 1.0 0.02083333 0.47916667 0.02083333 1.0 0.02777778 0.47222222 0.02777778 1.0 0.03472222 0.46527778 0.03472222 1.0 0.04166667 0.45833333 0.04166667 1.0 0.04861111 0.45138889 0.04861111 1.0 0.05555556 0.44444444 0.05555556 1.0 0.06250000 0.43750000 0.06250000 1.0 0.06944444 0.43055556 0.06944444 1.0 0.07638889 0.42361111 0.07638889 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09027778 0.40972222 0.09027778 1.0 0.09722222 0.40277778 0.09722222 1.0 0.10416667 0.39583333 0.10416667 1.0 0.11111111 0.38888889 0.11111111 1.0 0.11805556 0.38194444 0.11805556 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13194444 0.36805556 0.13194444 1.0 0.13888889 0.36111111 0.13888889 1.0 0.14583333 0.35416667 0.14583333 1.0 0.15277778 0.34722222 0.15277778 1.0 0.15972222 0.34027778 0.15972222 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17361111 0.32638889 0.17361111 1.0 0.18055556 0.31944444 0.18055556 1.0 0.18750000 0.31250000 0.18750000 1.0 0.19444444 0.30555556 0.19444444 1.0 0.20138889 0.29861111 0.20138889 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21527778 0.28472222 0.21527778 1.0 0.22222222 0.27777778 0.22222222 1.0 0.22916667 0.27083333 0.22916667 1.0 0.23611111 0.26388889 0.23611111 1.0 0.24305556 0.25694444 0.24305556 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26315789 0.26315789 0.23193999 1.0 0.27631579 0.27631579 0.21387998 1.0 0.28947368 0.28947368 0.19581996 1.0 0.30263158 0.30263158 0.17775995 1.0 0.31578947 0.31578947 0.15969994 1.0 0.32894737 0.32894737 0.14163993 1.0 0.34210526 0.34210526 0.12357992 1.0 0.35526316 0.35526316 0.10551990 1.0 0.36842105 0.36842105 0.08745989 1.0 0.38157895 0.38157895 0.06939988 1.0 0.39473684 0.39473684 0.05133987 1.0 0.40789474 0.40789474 0.03327986 1.0 0.42105263 0.42105263 0.01521984 1.0 0.43421053 0.43421053 -0.00284017 1.0 0.44736842 0.44736842 -0.02090018 1.0 0.46052632 0.46052632 -0.03896019 1.0 0.47368421 0.47368421 -0.05702021 1.0 0.48684211 0.48684211 -0.07508022 1.0 0.50000000 0.50000000 -0.09314023 1.0 0.50000000 0.50000000 -0.09314023 1.0 0.50000000 0.50000000 -0.10282737 1.0 0.50000000 0.50000000 -0.11251450 1.0 0.50000000 0.50000000 -0.12220164 1.0 0.50000000 0.50000000 -0.13188878 1.0 0.50000000 0.50000000 -0.14157592 1.0 0.50000000 0.50000000 -0.15126305 1.0 0.50000000 0.50000000 -0.16095019 1.0 0.50000000 0.50000000 -0.17063733 1.0 0.50000000 0.50000000 -0.18032447 1.0 0.50000000 0.50000000 -0.19001160 1.0 0.50000000 0.50000000 -0.19969874 1.0 0.50000000 0.50000000 -0.20938588 1.0 0.50000000 0.50000000 -0.21907302 1.0 0.50000000 0.50000000 -0.22876015 1.0 0.50000000 0.50000000 -0.23844729 1.0 0.50000000 0.50000000 -0.24813443 1.0 0.50000000 0.50000000 -0.25782156 1.0 0.50000000 0.50000000 -0.26750870 1.0 0.50000000 0.50000000 -0.27719584 1.0 0.50000000 0.50000000 -0.28688298 1.0 0.50000000 0.50000000 -0.29657011 1.0 0.50000000 0.50000000 -0.30625725 1.0 0.50000000 0.50000000 -0.31594439 1.0 0.50000000 0.50000000 -0.32563153 1.0 0.50000000 0.50000000 -0.33531866 1.0 0.50000000 0.50000000 -0.34500580 1.0 0.50000000 0.50000000 -0.35469294 1.0 0.50000000 0.50000000 -0.36438008 1.0 0.50000000 0.50000000 -0.37406721 1.0 0.50000000 0.50000000 -0.38375435 1.0 0.50000000 0.50000000 -0.39344149 1.0 0.50000000 0.50000000 -0.40312863 1.0 0.50000000 0.50000000 -0.41281576 1.0 0.50000000 0.50000000 -0.42250290 1.0 0.50000000 0.50000000 -0.43219004 1.0 0.50000000 0.50000000 -0.44187718 1.0 0.50000000 0.50000000 -0.45156431 1.0 0.50000000 0.50000000 -0.46125145 1.0 0.50000000 0.50000000 -0.47093859 1.0 0.50000000 0.50000000 -0.48062573 1.0 0.50000000 0.50000000 -0.49031286 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