! Pwscf input file created with ciftopw.py ! Compound: Li2Si2O5 &control calculation = 'bands' prefix = 'Li2Si2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8303154349323361 celldm(2) = 1.0000000000000002 celldm(3) = 0.6081908496869508 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7262396475363719 nat = 18 ntyp = 3 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 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 322 0.00000000 0.00000000 0.00000000 1.0 0.00905147 0.00905147 0.00000000 1.0 0.01810293 0.01810293 0.00000000 1.0 0.02715440 0.02715440 0.00000000 1.0 0.03620587 0.03620587 0.00000000 1.0 0.04525733 0.04525733 0.00000000 1.0 0.05430880 0.05430880 0.00000000 1.0 0.06336026 0.06336026 0.00000000 1.0 0.07241173 0.07241173 0.00000000 1.0 0.08146320 0.08146320 0.00000000 1.0 0.09051466 0.09051466 0.00000000 1.0 0.09956613 0.09956613 0.00000000 1.0 0.10861760 0.10861760 0.00000000 1.0 0.11766906 0.11766906 0.00000000 1.0 0.12672053 0.12672053 0.00000000 1.0 0.13577199 0.13577199 0.00000000 1.0 0.14482346 0.14482346 0.00000000 1.0 0.15387493 0.15387493 0.00000000 1.0 0.16292639 0.16292639 0.00000000 1.0 0.17197786 0.17197786 0.00000000 1.0 0.18102933 0.18102933 0.00000000 1.0 0.19008079 0.19008079 0.00000000 1.0 0.19913226 0.19913226 0.00000000 1.0 0.20818372 0.20818372 0.00000000 1.0 0.21723519 0.21723519 0.00000000 1.0 0.22628666 0.22628666 0.00000000 1.0 0.23533812 0.23533812 0.00000000 1.0 0.24438959 0.24438959 0.00000000 1.0 0.25344106 0.25344106 0.00000000 1.0 0.26249252 0.26249252 0.00000000 1.0 0.27154399 0.27154399 0.00000000 1.0 0.28059546 0.28059546 0.00000000 1.0 0.28964692 0.28964692 0.00000000 1.0 0.28964692 0.28964692 0.00000000 1.0 0.26550968 0.30717634 0.00000000 1.0 0.24137243 0.32470577 0.00000000 1.0 0.21723519 0.34223519 0.00000000 1.0 0.19309795 0.35976461 0.00000000 1.0 0.16896070 0.37729404 0.00000000 1.0 0.14482346 0.39482346 0.00000000 1.0 0.12068622 0.41235288 0.00000000 1.0 0.09654897 0.42988231 0.00000000 1.0 0.07241173 0.44741173 0.00000000 1.0 0.04827449 0.46494115 0.00000000 1.0 0.02413724 0.48247058 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01515152 1.0 -0.00000000 0.50000000 0.03030303 1.0 -0.00000000 0.50000000 0.04545455 1.0 -0.00000000 0.50000000 0.06060606 1.0 -0.00000000 0.50000000 0.07575758 1.0 -0.00000000 0.50000000 0.09090909 1.0 -0.00000000 0.50000000 0.10606061 1.0 -0.00000000 0.50000000 0.12121212 1.0 -0.00000000 0.50000000 0.13636364 1.0 -0.00000000 0.50000000 0.15151515 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.18181818 1.0 -0.00000000 0.50000000 0.19696970 1.0 -0.00000000 0.50000000 0.21212121 1.0 -0.00000000 0.50000000 0.22727273 1.0 -0.00000000 0.50000000 0.24242424 1.0 0.00000000 0.50000000 0.25757576 1.0 0.00000000 0.50000000 0.27272727 1.0 0.00000000 0.50000000 0.28787879 1.0 0.00000000 0.50000000 0.30303030 1.0 0.00000000 0.50000000 0.31818182 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.34848485 1.0 0.00000000 0.50000000 0.36363636 1.0 0.00000000 0.50000000 0.37878788 1.0 0.00000000 0.50000000 0.39393939 1.0 0.00000000 0.50000000 0.40909091 1.0 0.00000000 0.50000000 0.42424242 1.0 0.00000000 0.50000000 0.43939394 1.0 0.00000000 0.50000000 0.45454545 1.0 0.00000000 0.50000000 0.46969697 1.0 0.00000000 0.50000000 0.48484848 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.02413724 0.48247058 0.50000000 1.0 0.04827449 0.46494115 0.50000000 1.0 0.07241173 0.44741173 0.50000000 1.0 0.09654897 0.42988231 0.50000000 1.0 0.12068622 0.41235288 0.50000000 1.0 0.14482346 0.39482346 0.50000000 1.0 0.16896070 0.37729404 0.50000000 1.0 0.19309795 0.35976461 0.50000000 1.0 0.21723519 0.34223519 0.50000000 1.0 0.24137243 0.32470577 0.50000000 1.0 0.26550968 0.30717634 0.50000000 1.0 0.28964692 0.28964692 0.50000000 1.0 0.28964692 0.28964692 0.50000000 1.0 0.28059546 0.28059546 0.50000000 1.0 0.27154399 0.27154399 0.50000000 1.0 0.26249252 0.26249252 0.50000000 1.0 0.25344106 0.25344106 0.50000000 1.0 0.24438959 0.24438959 0.50000000 1.0 0.23533812 0.23533812 0.50000000 1.0 0.22628666 0.22628666 0.50000000 1.0 0.21723519 0.21723519 0.50000000 1.0 0.20818372 0.20818372 0.50000000 1.0 0.19913226 0.19913226 0.50000000 1.0 0.19008079 0.19008079 0.50000000 1.0 0.18102933 0.18102933 0.50000000 1.0 0.17197786 0.17197786 0.50000000 1.0 0.16292639 0.16292639 0.50000000 1.0 0.15387493 0.15387493 0.50000000 1.0 0.14482346 0.14482346 0.50000000 1.0 0.13577199 0.13577199 0.50000000 1.0 0.12672053 0.12672053 0.50000000 1.0 0.11766906 0.11766906 0.50000000 1.0 0.10861760 0.10861760 0.50000000 1.0 0.09956613 0.09956613 0.50000000 1.0 0.09051466 0.09051466 0.50000000 1.0 0.08146320 0.08146320 0.50000000 1.0 0.07241173 0.07241173 0.50000000 1.0 0.06336026 0.06336026 0.50000000 1.0 0.05430880 0.05430880 0.50000000 1.0 0.04525733 0.04525733 0.50000000 1.0 0.03620587 0.03620587 0.50000000 1.0 0.02715440 0.02715440 0.50000000 1.0 0.01810293 0.01810293 0.50000000 1.0 0.00905147 0.00905147 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.48484848 1.0 0.00000000 0.00000000 0.46969697 1.0 0.00000000 -0.00000000 0.45454545 1.0 0.00000000 -0.00000000 0.43939394 1.0 0.00000000 -0.00000000 0.42424242 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 -0.00000000 0.39393939 1.0 0.00000000 -0.00000000 0.37878788 1.0 0.00000000 -0.00000000 0.36363636 1.0 0.00000000 -0.00000000 0.34848485 1.0 0.00000000 -0.00000000 0.33333333 1.0 0.00000000 -0.00000000 0.31818182 1.0 0.00000000 -0.00000000 0.30303030 1.0 0.00000000 -0.00000000 0.28787879 1.0 0.00000000 -0.00000000 0.27272727 1.0 0.00000000 -0.00000000 0.25757576 1.0 0.00000000 -0.00000000 0.24242424 1.0 0.00000000 -0.00000000 0.22727273 1.0 0.00000000 -0.00000000 0.21212121 1.0 0.00000000 -0.00000000 0.19696970 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 -0.00000000 0.16666667 1.0 0.00000000 -0.00000000 0.15151515 1.0 0.00000000 -0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.12121212 1.0 0.00000000 -0.00000000 0.10606061 1.0 0.00000000 -0.00000000 0.09090909 1.0 0.00000000 -0.00000000 0.07575758 1.0 -0.00000000 -0.00000000 0.06060606 1.0 0.00000000 -0.00000000 0.04545455 1.0 -0.00000000 -0.00000000 0.03030303 1.0 0.00000000 0.00000000 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02272727 0.02272727 0.00000000 1.0 -0.04545455 0.04545455 0.00000000 1.0 -0.06818182 0.06818182 0.00000000 1.0 -0.09090909 0.09090909 0.00000000 1.0 -0.11363636 0.11363636 0.00000000 1.0 -0.13636364 0.13636364 0.00000000 1.0 -0.15909091 0.15909091 0.00000000 1.0 -0.18181818 0.18181818 0.00000000 1.0 -0.20454545 0.20454545 0.00000000 1.0 -0.22727273 0.22727273 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27272727 0.27272727 0.00000000 1.0 -0.29545455 0.29545455 0.00000000 1.0 -0.31818182 0.31818182 0.00000000 1.0 -0.34090909 0.34090909 0.00000000 1.0 -0.36363636 0.36363636 0.00000000 1.0 -0.38636364 0.38636364 0.00000000 1.0 -0.40909091 0.40909091 0.00000000 1.0 -0.43181818 0.43181818 0.00000000 1.0 -0.45454545 0.45454545 0.00000000 1.0 -0.47727273 0.47727273 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49085421 0.50914579 0.00000000 1.0 -0.48170843 0.51829157 0.00000000 1.0 -0.47256264 0.52743736 0.00000000 1.0 -0.46341686 0.53658314 0.00000000 1.0 -0.45427107 0.54572893 0.00000000 1.0 -0.44512528 0.55487472 0.00000000 1.0 -0.43597950 0.56402050 0.00000000 1.0 -0.42683371 0.57316629 0.00000000 1.0 -0.41768793 0.58231207 0.00000000 1.0 -0.40854214 0.59145786 0.00000000 1.0 -0.39939635 0.60060365 0.00000000 1.0 -0.39025057 0.60974943 0.00000000 1.0 -0.38110478 0.61889522 0.00000000 1.0 -0.37195900 0.62804100 0.00000000 1.0 -0.36281321 0.63718679 0.00000000 1.0 -0.35366742 0.64633258 0.00000000 1.0 -0.34452164 0.65547836 0.00000000 1.0 -0.33537585 0.66462415 0.00000000 1.0 -0.32623007 0.67376993 0.00000000 1.0 -0.31708428 0.68291572 0.00000000 1.0 -0.30793849 0.69206151 0.00000000 1.0 -0.29879271 0.70120729 0.00000000 1.0 -0.28964692 0.71035308 0.00000000 1.0 -0.28964692 0.71035308 0.00000000 1.0 -0.28964692 0.71035308 0.01515152 1.0 -0.28964692 0.71035308 0.03030303 1.0 -0.28964692 0.71035308 0.04545455 1.0 -0.28964692 0.71035308 0.06060606 1.0 -0.28964692 0.71035308 0.07575758 1.0 -0.28964692 0.71035308 0.09090909 1.0 -0.28964692 0.71035308 0.10606061 1.0 -0.28964692 0.71035308 0.12121212 1.0 -0.28964692 0.71035308 0.13636364 1.0 -0.28964692 0.71035308 0.15151515 1.0 -0.28964692 0.71035308 0.16666667 1.0 -0.28964692 0.71035308 0.18181818 1.0 -0.28964692 0.71035308 0.19696970 1.0 -0.28964692 0.71035308 0.21212121 1.0 -0.28964692 0.71035308 0.22727273 1.0 -0.28964692 0.71035308 0.24242424 1.0 -0.28964692 0.71035308 0.25757576 1.0 -0.28964692 0.71035308 0.27272727 1.0 -0.28964692 0.71035308 0.28787879 1.0 -0.28964692 0.71035308 0.30303030 1.0 -0.28964692 0.71035308 0.31818182 1.0 -0.28964692 0.71035308 0.33333333 1.0 -0.28964692 0.71035308 0.34848485 1.0 -0.28964692 0.71035308 0.36363636 1.0 -0.28964692 0.71035308 0.37878788 1.0 -0.28964692 0.71035308 0.39393939 1.0 -0.28964692 0.71035308 0.40909091 1.0 -0.28964692 0.71035308 0.42424242 1.0 -0.28964692 0.71035308 0.43939394 1.0 -0.28964692 0.71035308 0.45454545 1.0 -0.28964692 0.71035308 0.46969697 1.0 -0.28964692 0.71035308 0.48484848 1.0 -0.28964692 0.71035308 0.50000000 1.0 -0.28964692 0.71035308 0.50000000 1.0 -0.29879271 0.70120729 0.50000000 1.0 -0.30793849 0.69206151 0.50000000 1.0 -0.31708428 0.68291572 0.50000000 1.0 -0.32623007 0.67376993 0.50000000 1.0 -0.33537585 0.66462415 0.50000000 1.0 -0.34452164 0.65547836 0.50000000 1.0 -0.35366742 0.64633258 0.50000000 1.0 -0.36281321 0.63718679 0.50000000 1.0 -0.37195900 0.62804100 0.50000000 1.0 -0.38110478 0.61889522 0.50000000 1.0 -0.39025057 0.60974943 0.50000000 1.0 -0.39939635 0.60060365 0.50000000 1.0 -0.40854214 0.59145786 0.50000000 1.0 -0.41768793 0.58231207 0.50000000 1.0 -0.42683371 0.57316629 0.50000000 1.0 -0.43597950 0.56402050 0.50000000 1.0 -0.44512528 0.55487472 0.50000000 1.0 -0.45427107 0.54572893 0.50000000 1.0 -0.46341686 0.53658314 0.50000000 1.0 -0.47256264 0.52743736 0.50000000 1.0 -0.48170843 0.51829157 0.50000000 1.0 -0.49085421 0.50914579 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48484848 1.0 -0.50000000 0.50000000 0.46969697 1.0 -0.50000000 0.50000000 0.45454545 1.0 -0.50000000 0.50000000 0.43939394 1.0 -0.50000000 0.50000000 0.42424242 1.0 -0.50000000 0.50000000 0.40909091 1.0 -0.50000000 0.50000000 0.39393939 1.0 -0.50000000 0.50000000 0.37878788 1.0 -0.50000000 0.50000000 0.36363636 1.0 -0.50000000 0.50000000 0.34848485 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31818182 1.0 -0.50000000 0.50000000 0.30303030 1.0 -0.50000000 0.50000000 0.28787879 1.0 -0.50000000 0.50000000 0.27272727 1.0 -0.50000000 0.50000000 0.25757576 1.0 -0.50000000 0.50000000 0.24242424 1.0 -0.50000000 0.50000000 0.22727273 1.0 -0.50000000 0.50000000 0.21212121 1.0 -0.50000000 0.50000000 0.19696970 1.0 -0.50000000 0.50000000 0.18181818 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.15151515 1.0 -0.50000000 0.50000000 0.13636364 1.0 -0.50000000 0.50000000 0.12121212 1.0 -0.50000000 0.50000000 0.10606061 1.0 -0.50000000 0.50000000 0.09090909 1.0 -0.50000000 0.50000000 0.07575758 1.0 -0.50000000 0.50000000 0.06060606 1.0 -0.50000000 0.50000000 0.04545455 1.0 -0.50000000 0.50000000 0.03030303 1.0 -0.50000000 0.50000000 0.01515152 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.02272727 0.02272727 0.50000000 1.0 -0.04545455 0.04545455 0.50000000 1.0 -0.06818182 0.06818182 0.50000000 1.0 -0.09090909 0.09090909 0.50000000 1.0 -0.11363636 0.11363636 0.50000000 1.0 -0.13636364 0.13636364 0.50000000 1.0 -0.15909091 0.15909091 0.50000000 1.0 -0.18181818 0.18181818 0.50000000 1.0 -0.20454545 0.20454545 0.50000000 1.0 -0.22727273 0.22727273 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27272727 0.27272727 0.50000000 1.0 -0.29545455 0.29545455 0.50000000 1.0 -0.31818182 0.31818182 0.50000000 1.0 -0.34090909 0.34090909 0.50000000 1.0 -0.36363636 0.36363636 0.50000000 1.0 -0.38636364 0.38636364 0.50000000 1.0 -0.40909091 0.40909091 0.50000000 1.0 -0.43181818 0.43181818 0.50000000 1.0 -0.45454545 0.45454545 0.50000000 1.0 -0.47727273 0.47727273 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0