! Pwscf input file created with ciftopw.py ! Compound: Li7Sn2 &control calculation = 'bands' prefix = 'Li7Sn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9924865525350768 celldm(2) = 1.0000000000000002 celldm(3) = 0.5612759728303240 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3295168947221445 nat = 18 ntyp = 2 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 288 0.00000000 0.00000000 0.00000000 1.0 0.01504306 0.01504306 0.00000000 1.0 0.03008612 0.03008612 0.00000000 1.0 0.04512917 0.04512917 0.00000000 1.0 0.06017223 0.06017223 0.00000000 1.0 0.07521529 0.07521529 0.00000000 1.0 0.09025835 0.09025835 0.00000000 1.0 0.10530141 0.10530141 0.00000000 1.0 0.12034447 0.12034447 0.00000000 1.0 0.13538752 0.13538752 0.00000000 1.0 0.15043058 0.15043058 0.00000000 1.0 0.16547364 0.16547364 0.00000000 1.0 0.18051670 0.18051670 0.00000000 1.0 0.19555976 0.19555976 0.00000000 1.0 0.21060281 0.21060281 0.00000000 1.0 0.22564587 0.22564587 0.00000000 1.0 0.24068893 0.24068893 0.00000000 1.0 0.25573199 0.25573199 0.00000000 1.0 0.27077505 0.27077505 0.00000000 1.0 0.28581811 0.28581811 0.00000000 1.0 0.30086116 0.30086116 0.00000000 1.0 0.31590422 0.31590422 0.00000000 1.0 0.33094728 0.33094728 0.00000000 1.0 0.34599034 0.34599034 0.00000000 1.0 0.36103340 0.36103340 0.00000000 1.0 0.37607645 0.37607645 0.00000000 1.0 0.37607645 0.37607645 0.00000000 1.0 0.34921385 0.38492814 0.00000000 1.0 0.32235125 0.39377982 0.00000000 1.0 0.29548864 0.40263150 0.00000000 1.0 0.26862604 0.41148318 0.00000000 1.0 0.24176344 0.42033486 0.00000000 1.0 0.21490083 0.42918655 0.00000000 1.0 0.18803823 0.43803823 0.00000000 1.0 0.16117562 0.44688991 0.00000000 1.0 0.13431302 0.45574159 0.00000000 1.0 0.10745042 0.46459327 0.00000000 1.0 0.08058781 0.47344495 0.00000000 1.0 0.05372521 0.48229664 0.00000000 1.0 0.02686260 0.49114832 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01470588 1.0 0.00000000 0.50000000 0.02941176 1.0 0.00000000 0.50000000 0.04411765 1.0 0.00000000 0.50000000 0.05882353 1.0 0.00000000 0.50000000 0.07352941 1.0 0.00000000 0.50000000 0.08823529 1.0 0.00000000 0.50000000 0.10294118 1.0 0.00000000 0.50000000 0.11764706 1.0 0.00000000 0.50000000 0.13235294 1.0 0.00000000 0.50000000 0.14705882 1.0 0.00000000 0.50000000 0.16176471 1.0 0.00000000 0.50000000 0.17647059 1.0 0.00000000 0.50000000 0.19117647 1.0 0.00000000 0.50000000 0.20588235 1.0 0.00000000 0.50000000 0.22058824 1.0 0.00000000 0.50000000 0.23529412 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.26470588 1.0 -0.00000000 0.50000000 0.27941176 1.0 -0.00000000 0.50000000 0.29411765 1.0 -0.00000000 0.50000000 0.30882353 1.0 -0.00000000 0.50000000 0.32352941 1.0 -0.00000000 0.50000000 0.33823529 1.0 -0.00000000 0.50000000 0.35294118 1.0 -0.00000000 0.50000000 0.36764706 1.0 -0.00000000 0.50000000 0.38235294 1.0 -0.00000000 0.50000000 0.39705882 1.0 -0.00000000 0.50000000 0.41176471 1.0 -0.00000000 0.50000000 0.42647059 1.0 -0.00000000 0.50000000 0.44117647 1.0 -0.00000000 0.50000000 0.45588235 1.0 -0.00000000 0.50000000 0.47058824 1.0 -0.00000000 0.50000000 0.48529412 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02686260 0.49114832 0.50000000 1.0 0.05372521 0.48229664 0.50000000 1.0 0.08058781 0.47344495 0.50000000 1.0 0.10745042 0.46459327 0.50000000 1.0 0.13431302 0.45574159 0.50000000 1.0 0.16117562 0.44688991 0.50000000 1.0 0.18803823 0.43803823 0.50000000 1.0 0.21490083 0.42918655 0.50000000 1.0 0.24176344 0.42033486 0.50000000 1.0 0.26862604 0.41148318 0.50000000 1.0 0.29548864 0.40263150 0.50000000 1.0 0.32235125 0.39377982 0.50000000 1.0 0.34921385 0.38492814 0.50000000 1.0 0.37607645 0.37607645 0.50000000 1.0 0.37607645 0.37607645 0.50000000 1.0 0.36103340 0.36103340 0.50000000 1.0 0.34599034 0.34599034 0.50000000 1.0 0.33094728 0.33094728 0.50000000 1.0 0.31590422 0.31590422 0.50000000 1.0 0.30086116 0.30086116 0.50000000 1.0 0.28581811 0.28581811 0.50000000 1.0 0.27077505 0.27077505 0.50000000 1.0 0.25573199 0.25573199 0.50000000 1.0 0.24068893 0.24068893 0.50000000 1.0 0.22564587 0.22564587 0.50000000 1.0 0.21060281 0.21060281 0.50000000 1.0 0.19555976 0.19555976 0.50000000 1.0 0.18051670 0.18051670 0.50000000 1.0 0.16547364 0.16547364 0.50000000 1.0 0.15043058 0.15043058 0.50000000 1.0 0.13538752 0.13538752 0.50000000 1.0 0.12034447 0.12034447 0.50000000 1.0 0.10530141 0.10530141 0.50000000 1.0 0.09025835 0.09025835 0.50000000 1.0 0.07521529 0.07521529 0.50000000 1.0 0.06017223 0.06017223 0.50000000 1.0 0.04512917 0.04512917 0.50000000 1.0 0.03008612 0.03008612 0.50000000 1.0 0.01504306 0.01504306 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48529412 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.45588235 1.0 0.00000000 0.00000000 0.44117647 1.0 -0.00000000 0.00000000 0.42647059 1.0 0.00000000 0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.39705882 1.0 -0.00000000 0.00000000 0.38235294 1.0 -0.00000000 0.00000000 0.36764706 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.33823529 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.30882353 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.27941176 1.0 0.00000000 -0.00000000 0.26470588 1.0 -0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.22058824 1.0 0.00000000 0.00000000 0.20588235 1.0 -0.00000000 -0.00000000 0.19117647 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.16176471 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.13235294 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.10294118 1.0 -0.00000000 0.00000000 0.08823529 1.0 -0.00000000 0.00000000 0.07352941 1.0 -0.00000000 0.00000000 0.05882353 1.0 -0.00000000 0.00000000 0.04411765 1.0 0.00000000 -0.00000000 0.02941176 1.0 -0.00000000 0.00000000 0.01470588 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02173913 0.02173913 0.00000000 1.0 -0.04347826 0.04347826 0.00000000 1.0 -0.06521739 0.06521739 0.00000000 1.0 -0.08695652 0.08695652 0.00000000 1.0 -0.10869565 0.10869565 0.00000000 1.0 -0.13043478 0.13043478 0.00000000 1.0 -0.15217391 0.15217391 0.00000000 1.0 -0.17391304 0.17391304 0.00000000 1.0 -0.19565217 0.19565217 0.00000000 1.0 -0.21739130 0.21739130 0.00000000 1.0 -0.23913043 0.23913043 0.00000000 1.0 -0.26086957 0.26086957 0.00000000 1.0 -0.28260870 0.28260870 0.00000000 1.0 -0.30434783 0.30434783 0.00000000 1.0 -0.32608696 0.32608696 0.00000000 1.0 -0.34782609 0.34782609 0.00000000 1.0 -0.36956522 0.36956522 0.00000000 1.0 -0.39130435 0.39130435 0.00000000 1.0 -0.41304348 0.41304348 0.00000000 1.0 -0.43478261 0.43478261 0.00000000 1.0 -0.45652174 0.45652174 0.00000000 1.0 -0.47826087 0.47826087 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48450956 0.51549044 0.00000000 1.0 -0.46901911 0.53098089 0.00000000 1.0 -0.45352867 0.54647133 0.00000000 1.0 -0.43803823 0.56196177 0.00000000 1.0 -0.42254778 0.57745222 0.00000000 1.0 -0.40705734 0.59294266 0.00000000 1.0 -0.39156690 0.60843310 0.00000000 1.0 -0.37607645 0.62392355 0.00000000 1.0 -0.37607645 0.62392355 0.00000000 1.0 -0.37607645 0.62392355 0.01470588 1.0 -0.37607645 0.62392355 0.02941176 1.0 -0.37607645 0.62392355 0.04411765 1.0 -0.37607645 0.62392355 0.05882353 1.0 -0.37607645 0.62392355 0.07352941 1.0 -0.37607645 0.62392355 0.08823529 1.0 -0.37607645 0.62392355 0.10294118 1.0 -0.37607645 0.62392355 0.11764706 1.0 -0.37607645 0.62392355 0.13235294 1.0 -0.37607645 0.62392355 0.14705882 1.0 -0.37607645 0.62392355 0.16176471 1.0 -0.37607645 0.62392355 0.17647059 1.0 -0.37607645 0.62392355 0.19117647 1.0 -0.37607645 0.62392355 0.20588235 1.0 -0.37607645 0.62392355 0.22058824 1.0 -0.37607645 0.62392355 0.23529412 1.0 -0.37607645 0.62392355 0.25000000 1.0 -0.37607645 0.62392355 0.26470588 1.0 -0.37607645 0.62392355 0.27941176 1.0 -0.37607645 0.62392355 0.29411765 1.0 -0.37607645 0.62392355 0.30882353 1.0 -0.37607645 0.62392355 0.32352941 1.0 -0.37607645 0.62392355 0.33823529 1.0 -0.37607645 0.62392355 0.35294118 1.0 -0.37607645 0.62392355 0.36764706 1.0 -0.37607645 0.62392355 0.38235294 1.0 -0.37607645 0.62392355 0.39705882 1.0 -0.37607645 0.62392355 0.41176471 1.0 -0.37607645 0.62392355 0.42647059 1.0 -0.37607645 0.62392355 0.44117647 1.0 -0.37607645 0.62392355 0.45588235 1.0 -0.37607645 0.62392355 0.47058824 1.0 -0.37607645 0.62392355 0.48529412 1.0 -0.37607645 0.62392355 0.50000000 1.0 -0.37607645 0.62392355 0.50000000 1.0 -0.39156690 0.60843310 0.50000000 1.0 -0.40705734 0.59294266 0.50000000 1.0 -0.42254778 0.57745222 0.50000000 1.0 -0.43803823 0.56196177 0.50000000 1.0 -0.45352867 0.54647133 0.50000000 1.0 -0.46901911 0.53098089 0.50000000 1.0 -0.48450956 0.51549044 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48529412 1.0 -0.50000000 0.50000000 0.47058824 1.0 -0.50000000 0.50000000 0.45588235 1.0 -0.50000000 0.50000000 0.44117647 1.0 -0.50000000 0.50000000 0.42647059 1.0 -0.50000000 0.50000000 0.41176471 1.0 -0.50000000 0.50000000 0.39705882 1.0 -0.50000000 0.50000000 0.38235294 1.0 -0.50000000 0.50000000 0.36764706 1.0 -0.50000000 0.50000000 0.35294118 1.0 -0.50000000 0.50000000 0.33823529 1.0 -0.50000000 0.50000000 0.32352941 1.0 -0.50000000 0.50000000 0.30882353 1.0 -0.50000000 0.50000000 0.29411765 1.0 -0.50000000 0.50000000 0.27941176 1.0 -0.50000000 0.50000000 0.26470588 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23529412 1.0 -0.50000000 0.50000000 0.22058824 1.0 -0.50000000 0.50000000 0.20588235 1.0 -0.50000000 0.50000000 0.19117647 1.0 -0.50000000 0.50000000 0.17647059 1.0 -0.50000000 0.50000000 0.16176471 1.0 -0.50000000 0.50000000 0.14705882 1.0 -0.50000000 0.50000000 0.13235294 1.0 -0.50000000 0.50000000 0.11764706 1.0 -0.50000000 0.50000000 0.10294118 1.0 -0.50000000 0.50000000 0.08823529 1.0 -0.50000000 0.50000000 0.07352941 1.0 -0.50000000 0.50000000 0.05882353 1.0 -0.50000000 0.50000000 0.04411765 1.0 -0.50000000 0.50000000 0.02941176 1.0 -0.50000000 0.50000000 0.01470588 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.02173913 0.02173913 0.50000000 1.0 -0.04347826 0.04347826 0.50000000 1.0 -0.06521739 0.06521739 0.50000000 1.0 -0.08695652 0.08695652 0.50000000 1.0 -0.10869565 0.10869565 0.50000000 1.0 -0.13043478 0.13043478 0.50000000 1.0 -0.15217391 0.15217391 0.50000000 1.0 -0.17391304 0.17391304 0.50000000 1.0 -0.19565217 0.19565217 0.50000000 1.0 -0.21739130 0.21739130 0.50000000 1.0 -0.23913043 0.23913043 0.50000000 1.0 -0.26086957 0.26086957 0.50000000 1.0 -0.28260870 0.28260870 0.50000000 1.0 -0.30434783 0.30434783 0.50000000 1.0 -0.32608696 0.32608696 0.50000000 1.0 -0.34782609 0.34782609 0.50000000 1.0 -0.36956522 0.36956522 0.50000000 1.0 -0.39130435 0.39130435 0.50000000 1.0 -0.41304348 0.41304348 0.50000000 1.0 -0.43478261 0.43478261 0.50000000 1.0 -0.45652174 0.45652174 0.50000000 1.0 -0.47826087 0.47826087 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0