! Pwscf input file created with ciftopw.py ! Compound: Sr(NiGe)2 &control calculation = 'bands' prefix = 'SrxNiGex2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.1726804888406033 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.7500654700579931 celldm(5) = -0.7500654700579931 celldm(6) = 0.5001309401159867 nat = 5 ntyp = 3 ecutwfc = 42.00000000 ecutrho = 263.00000000 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 347 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.00925926 1.0 0.00000000 -0.00000000 0.01851852 1.0 0.00000000 -0.00000000 0.02777778 1.0 0.00000000 -0.00000000 0.03703704 1.0 0.00000000 -0.00000000 0.04629630 1.0 0.00000000 -0.00000000 0.05555556 1.0 0.00000000 -0.00000000 0.06481481 1.0 0.00000000 -0.00000000 0.07407407 1.0 0.00000000 -0.00000000 0.08333333 1.0 0.00000000 -0.00000000 0.09259259 1.0 0.00000000 -0.00000000 0.10185185 1.0 0.00000000 -0.00000000 0.11111111 1.0 0.00000000 -0.00000000 0.12037037 1.0 0.00000000 -0.00000000 0.12962963 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 -0.00000000 0.14814815 1.0 0.00000000 -0.00000000 0.15740741 1.0 0.00000000 -0.00000000 0.16666667 1.0 0.00000000 -0.00000000 0.17592593 1.0 0.00000000 -0.00000000 0.18518519 1.0 0.00000000 -0.00000000 0.19444444 1.0 0.00000000 -0.00000000 0.20370370 1.0 0.00000000 -0.00000000 0.21296296 1.0 0.00000000 -0.00000000 0.22222222 1.0 0.00000000 -0.00000000 0.23148148 1.0 0.00000000 -0.00000000 0.24074074 1.0 0.00000000 -0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.25925926 1.0 0.00000000 -0.00000000 0.26851852 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 -0.00000000 0.28703704 1.0 0.00000000 -0.00000000 0.29629630 1.0 0.00000000 -0.00000000 0.30555556 1.0 0.00000000 -0.00000000 0.31481481 1.0 0.00000000 -0.00000000 0.32407407 1.0 0.00000000 -0.00000000 0.33333333 1.0 0.00000000 -0.00000000 0.34259259 1.0 0.00000000 -0.00000000 0.35185185 1.0 0.00000000 -0.00000000 0.36111111 1.0 0.00000000 -0.00000000 0.37037037 1.0 0.00000000 -0.00000000 0.37962963 1.0 0.00000000 -0.00000000 0.38888889 1.0 0.00000000 -0.00000000 0.39814815 1.0 0.00000000 -0.00000000 0.40740741 1.0 0.00000000 -0.00000000 0.41666667 1.0 0.00000000 -0.00000000 0.42592593 1.0 0.00000000 -0.00000000 0.43518519 1.0 0.00000000 -0.00000000 0.44444444 1.0 0.00000000 -0.00000000 0.45370370 1.0 0.00000000 -0.00000000 0.46296296 1.0 0.00000000 -0.00000000 0.47222222 1.0 0.00000000 -0.00000000 0.48148148 1.0 0.00000000 -0.00000000 0.49074074 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.00925603 0.00925603 0.50000000 1.0 -0.01851205 0.01851205 0.50000000 1.0 -0.02776808 0.02776808 0.50000000 1.0 -0.03702411 0.03702411 0.50000000 1.0 -0.04628013 0.04628013 0.50000000 1.0 -0.05553616 0.05553616 0.50000000 1.0 -0.06479219 0.06479219 0.50000000 1.0 -0.07404821 0.07404821 0.50000000 1.0 -0.08330424 0.08330424 0.50000000 1.0 -0.08330424 0.08330424 0.50000000 1.0 -0.08981511 0.08981511 0.49348913 1.0 -0.09632598 0.09632598 0.48697826 1.0 -0.10283685 0.10283685 0.48046739 1.0 -0.10934772 0.10934772 0.47395651 1.0 -0.11585859 0.11585859 0.46744564 1.0 -0.12236947 0.12236947 0.46093477 1.0 -0.12888034 0.12888034 0.45442390 1.0 -0.13539121 0.13539121 0.44791303 1.0 -0.14190208 0.14190208 0.44140216 1.0 -0.14841295 0.14841295 0.43489129 1.0 -0.15492382 0.15492382 0.42838042 1.0 -0.16143469 0.16143469 0.42186954 1.0 -0.16794556 0.16794556 0.41535867 1.0 -0.17445644 0.17445644 0.40884780 1.0 -0.18096731 0.18096731 0.40233693 1.0 -0.18747818 0.18747818 0.39582606 1.0 -0.19398905 0.19398905 0.38931519 1.0 -0.20049992 0.20049992 0.38280432 1.0 -0.20701079 0.20701079 0.37629345 1.0 -0.21352166 0.21352166 0.36978257 1.0 -0.22003253 0.22003253 0.36327170 1.0 -0.22654341 0.22654341 0.35676083 1.0 -0.23305428 0.23305428 0.35024996 1.0 -0.23956515 0.23956515 0.34373909 1.0 -0.24607602 0.24607602 0.33722822 1.0 -0.25258689 0.25258689 0.33071735 1.0 -0.25909776 0.25909776 0.32420648 1.0 -0.26560863 0.26560863 0.31769560 1.0 -0.27211951 0.27211951 0.31118473 1.0 -0.27863038 0.27863038 0.30467386 1.0 -0.28514125 0.28514125 0.29816299 1.0 -0.29165212 0.29165212 0.29165212 1.0 -0.29165212 0.29165212 0.29165212 1.0 -0.28502366 0.28502366 0.28502366 1.0 -0.27839520 0.27839520 0.27839520 1.0 -0.27176675 0.27176675 0.27176675 1.0 -0.26513829 0.26513829 0.26513829 1.0 -0.25850983 0.25850983 0.25850983 1.0 -0.25188138 0.25188138 0.25188138 1.0 -0.24525292 0.24525292 0.24525292 1.0 -0.23862446 0.23862446 0.23862446 1.0 -0.23199600 0.23199600 0.23199600 1.0 -0.22536755 0.22536755 0.22536755 1.0 -0.21873909 0.21873909 0.21873909 1.0 -0.21211063 0.21211063 0.21211063 1.0 -0.20548217 0.20548217 0.20548217 1.0 -0.19885372 0.19885372 0.19885372 1.0 -0.19222526 0.19222526 0.19222526 1.0 -0.18559680 0.18559680 0.18559680 1.0 -0.17896835 0.17896835 0.17896835 1.0 -0.17233989 0.17233989 0.17233989 1.0 -0.16571143 0.16571143 0.16571143 1.0 -0.15908297 0.15908297 0.15908297 1.0 -0.15245452 0.15245452 0.15245452 1.0 -0.14582606 0.14582606 0.14582606 1.0 -0.13919760 0.13919760 0.13919760 1.0 -0.13256915 0.13256915 0.13256915 1.0 -0.12594069 0.12594069 0.12594069 1.0 -0.11931223 0.11931223 0.11931223 1.0 -0.11268377 0.11268377 0.11268377 1.0 -0.10605532 0.10605532 0.10605532 1.0 -0.09942686 0.09942686 0.09942686 1.0 -0.09279840 0.09279840 0.09279840 1.0 -0.08616994 0.08616994 0.08616994 1.0 -0.07954149 0.07954149 0.07954149 1.0 -0.07291303 0.07291303 0.07291303 1.0 -0.06628457 0.06628457 0.06628457 1.0 -0.05965612 0.05965612 0.05965612 1.0 -0.05302766 0.05302766 0.05302766 1.0 -0.04639920 0.04639920 0.04639920 1.0 -0.03977074 0.03977074 0.03977074 1.0 -0.03314229 0.03314229 0.03314229 1.0 -0.02651383 0.02651383 0.02651383 1.0 -0.01988537 0.01988537 0.01988537 1.0 -0.01325691 0.01325691 0.01325691 1.0 -0.00662846 0.00662846 0.00662846 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 0.49348913 0.50651087 -0.49348913 1.0 0.48697826 0.51302174 -0.48697826 1.0 0.48046739 0.51953261 -0.48046739 1.0 0.47395651 0.52604349 -0.47395651 1.0 0.46744564 0.53255436 -0.46744564 1.0 0.46093477 0.53906523 -0.46093477 1.0 0.45442390 0.54557610 -0.45442390 1.0 0.44791303 0.55208697 -0.44791303 1.0 0.44140216 0.55859784 -0.44140216 1.0 0.43489129 0.56510871 -0.43489129 1.0 0.42838042 0.57161958 -0.42838042 1.0 0.42186954 0.57813046 -0.42186954 1.0 0.41535867 0.58464133 -0.41535867 1.0 0.40884780 0.59115220 -0.40884780 1.0 0.40233693 0.59766307 -0.40233693 1.0 0.39582606 0.60417394 -0.39582606 1.0 0.38931519 0.61068481 -0.38931519 1.0 0.38280432 0.61719568 -0.38280432 1.0 0.37629345 0.62370655 -0.37629345 1.0 0.36978257 0.63021743 -0.36978257 1.0 0.36327170 0.63672830 -0.36327170 1.0 0.35676083 0.64323917 -0.35676083 1.0 0.35024996 0.64975004 -0.35024996 1.0 0.34373909 0.65626091 -0.34373909 1.0 0.33722822 0.66277178 -0.33722822 1.0 0.33071735 0.66928265 -0.33071735 1.0 0.32420648 0.67579352 -0.32420648 1.0 0.31769560 0.68230440 -0.31769560 1.0 0.31118473 0.68881527 -0.31118473 1.0 0.30467386 0.69532614 -0.30467386 1.0 0.29816299 0.70183701 -0.29816299 1.0 0.29165212 0.70834788 -0.29165212 1.0 0.29165212 0.70834788 -0.29165212 1.0 0.27449611 0.69609212 -0.27449611 1.0 0.25734011 0.68383637 -0.25734011 1.0 0.24018410 0.67158061 -0.24018410 1.0 0.22302809 0.65932485 -0.22302809 1.0 0.20587208 0.64706909 -0.20587208 1.0 0.18871608 0.63481333 -0.18871608 1.0 0.17156007 0.62255758 -0.17156007 1.0 0.15440406 0.61030182 -0.15440406 1.0 0.13724806 0.59804606 -0.13724806 1.0 0.12009205 0.58579030 -0.12009205 1.0 0.10293604 0.57353455 -0.10293604 1.0 0.08578004 0.56127879 -0.08578004 1.0 0.06862403 0.54902303 -0.06862403 1.0 0.05146802 0.53676727 -0.05146802 1.0 0.03431201 0.52451152 -0.03431201 1.0 0.01715601 0.51225576 -0.01715601 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00657895 0.49342105 0.00657895 1.0 0.01315789 0.48684211 0.01315789 1.0 0.01973684 0.48026316 0.01973684 1.0 0.02631579 0.47368421 0.02631579 1.0 0.03289474 0.46710526 0.03289474 1.0 0.03947368 0.46052632 0.03947368 1.0 0.04605263 0.45394737 0.04605263 1.0 0.05263158 0.44736842 0.05263158 1.0 0.05921053 0.44078947 0.05921053 1.0 0.06578947 0.43421053 0.06578947 1.0 0.07236842 0.42763158 0.07236842 1.0 0.07894737 0.42105263 0.07894737 1.0 0.08552632 0.41447368 0.08552632 1.0 0.09210526 0.40789474 0.09210526 1.0 0.09868421 0.40131579 0.09868421 1.0 0.10526316 0.39473684 0.10526316 1.0 0.11184211 0.38815789 0.11184211 1.0 0.11842105 0.38157895 0.11842105 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13157895 0.36842105 0.13157895 1.0 0.13815789 0.36184211 0.13815789 1.0 0.14473684 0.35526316 0.14473684 1.0 0.15131579 0.34868421 0.15131579 1.0 0.15789474 0.34210526 0.15789474 1.0 0.16447368 0.33552632 0.16447368 1.0 0.17105263 0.32894737 0.17105263 1.0 0.17763158 0.32236842 0.17763158 1.0 0.18421053 0.31578947 0.18421053 1.0 0.19078947 0.30921053 0.19078947 1.0 0.19736842 0.30263158 0.19736842 1.0 0.20394737 0.29605263 0.20394737 1.0 0.21052632 0.28947368 0.21052632 1.0 0.21710526 0.28289474 0.21710526 1.0 0.22368421 0.27631579 0.22368421 1.0 0.23026316 0.26973684 0.23026316 1.0 0.23684211 0.26315789 0.23684211 1.0 0.24342105 0.25657895 0.24342105 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26388889 0.26388889 0.23148310 1.0 0.27777778 0.27777778 0.21296620 1.0 0.29166667 0.29166667 0.19444929 1.0 0.30555556 0.30555556 0.17593239 1.0 0.31944444 0.31944444 0.15741549 1.0 0.33333333 0.33333333 0.13889859 1.0 0.34722222 0.34722222 0.12038169 1.0 0.36111111 0.36111111 0.10186478 1.0 0.37500000 0.37500000 0.08334788 1.0 0.38888889 0.38888889 0.06483098 1.0 0.40277778 0.40277778 0.04631408 1.0 0.41666667 0.41666667 0.02779717 1.0 0.43055556 0.43055556 0.00928027 1.0 0.44444444 0.44444444 -0.00923663 1.0 0.45833333 0.45833333 -0.02775353 1.0 0.47222222 0.47222222 -0.04627043 1.0 0.48611111 0.48611111 -0.06478734 1.0 0.50000000 0.50000000 -0.08330424 1.0 0.50000000 0.50000000 -0.08330424 1.0 0.50000000 0.50000000 -0.09256414 1.0 0.50000000 0.50000000 -0.10182405 1.0 0.50000000 0.50000000 -0.11108396 1.0 0.50000000 0.50000000 -0.12034386 1.0 0.50000000 0.50000000 -0.12960377 1.0 0.50000000 0.50000000 -0.13886367 1.0 0.50000000 0.50000000 -0.14812358 1.0 0.50000000 0.50000000 -0.15738348 1.0 0.50000000 0.50000000 -0.16664339 1.0 0.50000000 0.50000000 -0.17590330 1.0 0.50000000 0.50000000 -0.18516320 1.0 0.50000000 0.50000000 -0.19442311 1.0 0.50000000 0.50000000 -0.20368301 1.0 0.50000000 0.50000000 -0.21294292 1.0 0.50000000 0.50000000 -0.22220283 1.0 0.50000000 0.50000000 -0.23146273 1.0 0.50000000 0.50000000 -0.24072264 1.0 0.50000000 0.50000000 -0.24998254 1.0 0.50000000 0.50000000 -0.25924245 1.0 0.50000000 0.50000000 -0.26850235 1.0 0.50000000 0.50000000 -0.27776226 1.0 0.50000000 0.50000000 -0.28702217 1.0 0.50000000 0.50000000 -0.29628207 1.0 0.50000000 0.50000000 -0.30554198 1.0 0.50000000 0.50000000 -0.31480188 1.0 0.50000000 0.50000000 -0.32406179 1.0 0.50000000 0.50000000 -0.33332170 1.0 0.50000000 0.50000000 -0.34258160 1.0 0.50000000 0.50000000 -0.35184151 1.0 0.50000000 0.50000000 -0.36110141 1.0 0.50000000 0.50000000 -0.37036132 1.0 0.50000000 0.50000000 -0.37962122 1.0 0.50000000 0.50000000 -0.38888113 1.0 0.50000000 0.50000000 -0.39814104 1.0 0.50000000 0.50000000 -0.40740094 1.0 0.50000000 0.50000000 -0.41666085 1.0 0.50000000 0.50000000 -0.42592075 1.0 0.50000000 0.50000000 -0.43518066 1.0 0.50000000 0.50000000 -0.44444057 1.0 0.50000000 0.50000000 -0.45370047 1.0 0.50000000 0.50000000 -0.46296038 1.0 0.50000000 0.50000000 -0.47222028 1.0 0.50000000 0.50000000 -0.48148019 1.0 0.50000000 0.50000000 -0.49074009 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