! Pwscf input file created with pymatgen.py ! Compound: Li2SiO3 &control calculation = 'bands' prefix = 'Li2SiO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.2349761633081613 celldm(2) = 1.0000000000000000 celldm(3) = 0.8603950774511304 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.5035233348230278 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 411.00000000 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 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 374 0.00000000 0.00000000 0.00000000 1.0 0.00852698 0.00852698 0.00000000 1.0 0.01705396 0.01705396 0.00000000 1.0 0.02558094 0.02558094 0.00000000 1.0 0.03410792 0.03410792 0.00000000 1.0 0.04263490 0.04263490 0.00000000 1.0 0.05116188 0.05116188 0.00000000 1.0 0.05968886 0.05968886 0.00000000 1.0 0.06821584 0.06821584 0.00000000 1.0 0.07674282 0.07674282 0.00000000 1.0 0.08526980 0.08526980 0.00000000 1.0 0.09379678 0.09379678 0.00000000 1.0 0.10232376 0.10232376 0.00000000 1.0 0.11085073 0.11085073 0.00000000 1.0 0.11937771 0.11937771 0.00000000 1.0 0.12790469 0.12790469 0.00000000 1.0 0.13643167 0.13643167 0.00000000 1.0 0.14495865 0.14495865 0.00000000 1.0 0.15348563 0.15348563 0.00000000 1.0 0.16201261 0.16201261 0.00000000 1.0 0.17053959 0.17053959 0.00000000 1.0 0.17906657 0.17906657 0.00000000 1.0 0.18759355 0.18759355 0.00000000 1.0 0.19612053 0.19612053 0.00000000 1.0 0.20464751 0.20464751 0.00000000 1.0 0.21317449 0.21317449 0.00000000 1.0 0.22170147 0.22170147 0.00000000 1.0 0.23022845 0.23022845 0.00000000 1.0 0.23875543 0.23875543 0.00000000 1.0 0.24728241 0.24728241 0.00000000 1.0 0.25580939 0.25580939 0.00000000 1.0 0.26433637 0.26433637 0.00000000 1.0 0.27286335 0.27286335 0.00000000 1.0 0.28139033 0.28139033 0.00000000 1.0 0.28991731 0.28991731 0.00000000 1.0 0.29844429 0.29844429 0.00000000 1.0 0.30697127 0.30697127 0.00000000 1.0 0.31549825 0.31549825 0.00000000 1.0 0.32402523 0.32402523 0.00000000 1.0 0.33255220 0.33255220 0.00000000 1.0 0.33255220 0.33255220 0.00000000 1.0 0.31592459 0.34092459 0.00000000 1.0 0.29929698 0.34929698 0.00000000 1.0 0.28266937 0.35766937 0.00000000 1.0 0.26604176 0.36604176 0.00000000 1.0 0.24941415 0.37441415 0.00000000 1.0 0.23278654 0.38278654 0.00000000 1.0 0.21615893 0.39115893 0.00000000 1.0 0.19953132 0.39953132 0.00000000 1.0 0.18290371 0.40790371 0.00000000 1.0 0.16627610 0.41627610 0.00000000 1.0 0.14964849 0.42464849 0.00000000 1.0 0.13302088 0.43302088 0.00000000 1.0 0.11639327 0.44139327 0.00000000 1.0 0.09976566 0.44976566 0.00000000 1.0 0.08313805 0.45813805 0.00000000 1.0 0.06651044 0.46651044 0.00000000 1.0 0.04988283 0.47488283 0.00000000 1.0 0.03325522 0.48325522 0.00000000 1.0 0.01662761 0.49162761 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 0.01662761 0.49162761 0.50000000 1.0 0.03325522 0.48325522 0.50000000 1.0 0.04988283 0.47488283 0.50000000 1.0 0.06651044 0.46651044 0.50000000 1.0 0.08313805 0.45813805 0.50000000 1.0 0.09976566 0.44976566 0.50000000 1.0 0.11639327 0.44139327 0.50000000 1.0 0.13302088 0.43302088 0.50000000 1.0 0.14964849 0.42464849 0.50000000 1.0 0.16627610 0.41627610 0.50000000 1.0 0.18290371 0.40790371 0.50000000 1.0 0.19953132 0.39953132 0.50000000 1.0 0.21615893 0.39115893 0.50000000 1.0 0.23278654 0.38278654 0.50000000 1.0 0.24941415 0.37441415 0.50000000 1.0 0.26604176 0.36604176 0.50000000 1.0 0.28266937 0.35766937 0.50000000 1.0 0.29929698 0.34929698 0.50000000 1.0 0.31592459 0.34092459 0.50000000 1.0 0.33255220 0.33255220 0.50000000 1.0 0.33255220 0.33255220 0.50000000 1.0 0.32402523 0.32402523 0.50000000 1.0 0.31549825 0.31549825 0.50000000 1.0 0.30697127 0.30697127 0.50000000 1.0 0.29844429 0.29844429 0.50000000 1.0 0.28991731 0.28991731 0.50000000 1.0 0.28139033 0.28139033 0.50000000 1.0 0.27286335 0.27286335 0.50000000 1.0 0.26433637 0.26433637 0.50000000 1.0 0.25580939 0.25580939 0.50000000 1.0 0.24728241 0.24728241 0.50000000 1.0 0.23875543 0.23875543 0.50000000 1.0 0.23022845 0.23022845 0.50000000 1.0 0.22170147 0.22170147 0.50000000 1.0 0.21317449 0.21317449 0.50000000 1.0 0.20464751 0.20464751 0.50000000 1.0 0.19612053 0.19612053 0.50000000 1.0 0.18759355 0.18759355 0.50000000 1.0 0.17906657 0.17906657 0.50000000 1.0 0.17053959 0.17053959 0.50000000 1.0 0.16201261 0.16201261 0.50000000 1.0 0.15348563 0.15348563 0.50000000 1.0 0.14495865 0.14495865 0.50000000 1.0 0.13643167 0.13643167 0.50000000 1.0 0.12790469 0.12790469 0.50000000 1.0 0.11937771 0.11937771 0.50000000 1.0 0.11085073 0.11085073 0.50000000 1.0 0.10232376 0.10232376 0.50000000 1.0 0.09379678 0.09379678 0.50000000 1.0 0.08526980 0.08526980 0.50000000 1.0 0.07674282 0.07674282 0.50000000 1.0 0.06821584 0.06821584 0.50000000 1.0 0.05968886 0.05968886 0.50000000 1.0 0.05116188 0.05116188 0.50000000 1.0 0.04263490 0.04263490 0.50000000 1.0 0.03410792 0.03410792 0.50000000 1.0 0.02558094 0.02558094 0.50000000 1.0 0.01705396 0.01705396 0.50000000 1.0 0.00852698 0.00852698 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 -0.01470588 0.01470588 0.00000000 1.0 -0.02941176 0.02941176 0.00000000 1.0 -0.04411765 0.04411765 0.00000000 1.0 -0.05882353 0.05882353 0.00000000 1.0 -0.07352941 0.07352941 0.00000000 1.0 -0.08823529 0.08823529 0.00000000 1.0 -0.10294118 0.10294118 0.00000000 1.0 -0.11764706 0.11764706 0.00000000 1.0 -0.13235294 0.13235294 0.00000000 1.0 -0.14705882 0.14705882 0.00000000 1.0 -0.16176471 0.16176471 0.00000000 1.0 -0.17647059 0.17647059 0.00000000 1.0 -0.19117647 0.19117647 0.00000000 1.0 -0.20588235 0.20588235 0.00000000 1.0 -0.22058824 0.22058824 0.00000000 1.0 -0.23529412 0.23529412 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26470588 0.26470588 0.00000000 1.0 -0.27941176 0.27941176 0.00000000 1.0 -0.29411765 0.29411765 0.00000000 1.0 -0.30882353 0.30882353 0.00000000 1.0 -0.32352941 0.32352941 0.00000000 1.0 -0.33823529 0.33823529 0.00000000 1.0 -0.35294118 0.35294118 0.00000000 1.0 -0.36764706 0.36764706 0.00000000 1.0 -0.38235294 0.38235294 0.00000000 1.0 -0.39705882 0.39705882 0.00000000 1.0 -0.41176471 0.41176471 0.00000000 1.0 -0.42647059 0.42647059 0.00000000 1.0 -0.44117647 0.44117647 0.00000000 1.0 -0.45588235 0.45588235 0.00000000 1.0 -0.47058824 0.47058824 0.00000000 1.0 -0.48529412 0.48529412 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49162761 0.50837239 0.00000000 1.0 -0.48325522 0.51674478 0.00000000 1.0 -0.47488283 0.52511717 0.00000000 1.0 -0.46651044 0.53348956 0.00000000 1.0 -0.45813805 0.54186195 0.00000000 1.0 -0.44976566 0.55023434 0.00000000 1.0 -0.44139327 0.55860673 0.00000000 1.0 -0.43302088 0.56697912 0.00000000 1.0 -0.42464849 0.57535151 0.00000000 1.0 -0.41627610 0.58372390 0.00000000 1.0 -0.40790371 0.59209629 0.00000000 1.0 -0.39953132 0.60046868 0.00000000 1.0 -0.39115893 0.60884107 0.00000000 1.0 -0.38278654 0.61721346 0.00000000 1.0 -0.37441415 0.62558585 0.00000000 1.0 -0.36604176 0.63395824 0.00000000 1.0 -0.35766937 0.64233063 0.00000000 1.0 -0.34929698 0.65070302 0.00000000 1.0 -0.34092459 0.65907541 0.00000000 1.0 -0.33255220 0.66744780 0.00000000 1.0 -0.33255220 0.66744780 0.00000000 1.0 -0.33255220 0.66744780 0.01470588 1.0 -0.33255220 0.66744780 0.02941176 1.0 -0.33255220 0.66744780 0.04411765 1.0 -0.33255220 0.66744780 0.05882353 1.0 -0.33255220 0.66744780 0.07352941 1.0 -0.33255220 0.66744780 0.08823529 1.0 -0.33255220 0.66744780 0.10294118 1.0 -0.33255220 0.66744780 0.11764706 1.0 -0.33255220 0.66744780 0.13235294 1.0 -0.33255220 0.66744780 0.14705882 1.0 -0.33255220 0.66744780 0.16176471 1.0 -0.33255220 0.66744780 0.17647059 1.0 -0.33255220 0.66744780 0.19117647 1.0 -0.33255220 0.66744780 0.20588235 1.0 -0.33255220 0.66744780 0.22058824 1.0 -0.33255220 0.66744780 0.23529412 1.0 -0.33255220 0.66744780 0.25000000 1.0 -0.33255220 0.66744780 0.26470588 1.0 -0.33255220 0.66744780 0.27941176 1.0 -0.33255220 0.66744780 0.29411765 1.0 -0.33255220 0.66744780 0.30882353 1.0 -0.33255220 0.66744780 0.32352941 1.0 -0.33255220 0.66744780 0.33823529 1.0 -0.33255220 0.66744780 0.35294118 1.0 -0.33255220 0.66744780 0.36764706 1.0 -0.33255220 0.66744780 0.38235294 1.0 -0.33255220 0.66744780 0.39705882 1.0 -0.33255220 0.66744780 0.41176471 1.0 -0.33255220 0.66744780 0.42647059 1.0 -0.33255220 0.66744780 0.44117647 1.0 -0.33255220 0.66744780 0.45588235 1.0 -0.33255220 0.66744780 0.47058824 1.0 -0.33255220 0.66744780 0.48529412 1.0 -0.33255220 0.66744780 0.50000000 1.0 -0.33255220 0.66744780 0.50000000 1.0 -0.34092459 0.65907541 0.50000000 1.0 -0.34929698 0.65070302 0.50000000 1.0 -0.35766937 0.64233063 0.50000000 1.0 -0.36604176 0.63395824 0.50000000 1.0 -0.37441415 0.62558585 0.50000000 1.0 -0.38278654 0.61721346 0.50000000 1.0 -0.39115893 0.60884107 0.50000000 1.0 -0.39953132 0.60046868 0.50000000 1.0 -0.40790371 0.59209629 0.50000000 1.0 -0.41627610 0.58372390 0.50000000 1.0 -0.42464849 0.57535151 0.50000000 1.0 -0.43302088 0.56697912 0.50000000 1.0 -0.44139327 0.55860673 0.50000000 1.0 -0.44976566 0.55023434 0.50000000 1.0 -0.45813805 0.54186195 0.50000000 1.0 -0.46651044 0.53348956 0.50000000 1.0 -0.47488283 0.52511717 0.50000000 1.0 -0.48325522 0.51674478 0.50000000 1.0 -0.49162761 0.50837239 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 -0.01470588 0.01470588 0.50000000 1.0 -0.02941176 0.02941176 0.50000000 1.0 -0.04411765 0.04411765 0.50000000 1.0 -0.05882353 0.05882353 0.50000000 1.0 -0.07352941 0.07352941 0.50000000 1.0 -0.08823529 0.08823529 0.50000000 1.0 -0.10294118 0.10294118 0.50000000 1.0 -0.11764706 0.11764706 0.50000000 1.0 -0.13235294 0.13235294 0.50000000 1.0 -0.14705882 0.14705882 0.50000000 1.0 -0.16176471 0.16176471 0.50000000 1.0 -0.17647059 0.17647059 0.50000000 1.0 -0.19117647 0.19117647 0.50000000 1.0 -0.20588235 0.20588235 0.50000000 1.0 -0.22058824 0.22058824 0.50000000 1.0 -0.23529412 0.23529412 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26470588 0.26470588 0.50000000 1.0 -0.27941176 0.27941176 0.50000000 1.0 -0.29411765 0.29411765 0.50000000 1.0 -0.30882353 0.30882353 0.50000000 1.0 -0.32352941 0.32352941 0.50000000 1.0 -0.33823529 0.33823529 0.50000000 1.0 -0.35294118 0.35294118 0.50000000 1.0 -0.36764706 0.36764706 0.50000000 1.0 -0.38235294 0.38235294 0.50000000 1.0 -0.39705882 0.39705882 0.50000000 1.0 -0.41176471 0.41176471 0.50000000 1.0 -0.42647059 0.42647059 0.50000000 1.0 -0.44117647 0.44117647 0.50000000 1.0 -0.45588235 0.45588235 0.50000000 1.0 -0.47058824 0.47058824 0.50000000 1.0 -0.48529412 0.48529412 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0