! Pwscf input file created with ciftopw.py ! Compound: LiCr(GeO3)2 &control calculation = 'bands' prefix = 'LiCrxGeO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3958092705032925 celldm(2) = 1.0000000000000000 celldm(3) = 0.8148539690618998 celldm(4) = 0.2423484512722076 celldm(5) = 0.2423484512722076 celldm(6) = 0.1164706271058633 nat = 20 ntyp = 4 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 240 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 0.50488185 0.50488185 0.01641436 1.0 0.50976370 0.50976370 0.03282873 1.0 0.51464555 0.51464555 0.04924309 1.0 0.51952740 0.51952740 0.06565745 1.0 0.52440925 0.52440925 0.08207182 1.0 0.52929111 0.52929111 0.09848618 1.0 0.53417296 0.53417296 0.11490054 1.0 0.53905481 0.53905481 0.13131491 1.0 0.54393666 0.54393666 0.14772927 1.0 0.54881851 0.54881851 0.16414363 1.0 0.55370036 0.55370036 0.18055800 1.0 0.55858221 0.55858221 0.19697236 1.0 0.56346406 0.56346406 0.21338673 1.0 0.56834591 0.56834591 0.22980109 1.0 0.57322776 0.57322776 0.24621545 1.0 0.57810961 0.57810961 0.26262982 1.0 0.58299146 0.58299146 0.27904418 1.0 0.58787332 0.58787332 0.29545854 1.0 0.59275517 0.59275517 0.31187291 1.0 0.59763702 0.59763702 0.32828727 1.0 0.60251887 0.60251887 0.34470163 1.0 0.60740072 0.60740072 0.36111600 1.0 0.60740072 0.60740072 0.36111600 1.0 0.59913913 0.59913913 0.37179938 1.0 0.59087753 0.59087753 0.38248277 1.0 0.58261594 0.58261594 0.39316615 1.0 0.57435434 0.57435434 0.40384954 1.0 0.56609275 0.56609275 0.41453292 1.0 0.55783116 0.55783116 0.42521631 1.0 0.54956956 0.54956956 0.43589969 1.0 0.54130797 0.54130797 0.44658308 1.0 0.53304638 0.53304638 0.45726646 1.0 0.52478478 0.52478478 0.46794985 1.0 0.51652319 0.51652319 0.47863323 1.0 0.50826159 0.50826159 0.48931662 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51336794 0.48663206 0.50000000 1.0 0.52673587 0.47326413 0.50000000 1.0 0.54010381 0.45989619 0.50000000 1.0 0.55347175 0.44652825 0.50000000 1.0 0.56683969 0.43316031 0.50000000 1.0 0.58020762 0.41979238 0.50000000 1.0 0.59357556 0.40642444 0.50000000 1.0 0.60694350 0.39305650 0.50000000 1.0 0.62031143 0.37968857 0.50000000 1.0 0.63367937 0.36632063 0.50000000 1.0 0.64704731 0.35295269 0.50000000 1.0 0.66041524 0.33958476 0.50000000 1.0 0.33958476 -0.33958476 0.50000000 1.0 0.32600137 -0.32600137 0.50000000 1.0 0.31241798 -0.31241798 0.50000000 1.0 0.29883459 -0.29883459 0.50000000 1.0 0.28525119 -0.28525119 0.50000000 1.0 0.27166780 -0.27166780 0.50000000 1.0 0.25808441 -0.25808441 0.50000000 1.0 0.24450102 -0.24450102 0.50000000 1.0 0.23091763 -0.23091763 0.50000000 1.0 0.21733424 -0.21733424 0.50000000 1.0 0.20375085 -0.20375085 0.50000000 1.0 0.19016746 -0.19016746 0.50000000 1.0 0.17658407 -0.17658407 0.50000000 1.0 0.16300068 -0.16300068 0.50000000 1.0 0.14941729 -0.14941729 0.50000000 1.0 0.13583390 -0.13583390 0.50000000 1.0 0.12225051 -0.12225051 0.50000000 1.0 0.10866712 -0.10866712 0.50000000 1.0 0.09508373 -0.09508373 0.50000000 1.0 0.08150034 -0.08150034 0.50000000 1.0 0.06791695 -0.06791695 0.50000000 1.0 0.05433356 -0.05433356 0.50000000 1.0 0.04075017 -0.04075017 0.50000000 1.0 0.02716678 -0.02716678 0.50000000 1.0 0.01358339 -0.01358339 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01509997 0.01509997 0.50534169 1.0 0.03019994 0.03019994 0.51068338 1.0 0.04529992 0.04529992 0.51602508 1.0 0.06039989 0.06039989 0.52136677 1.0 0.07549986 0.07549986 0.52670846 1.0 0.09059983 0.09059983 0.53205015 1.0 0.10569981 0.10569981 0.53739185 1.0 0.12079978 0.12079978 0.54273354 1.0 0.13589975 0.13589975 0.54807523 1.0 0.15099972 0.15099972 0.55341692 1.0 0.16609970 0.16609970 0.55875862 1.0 0.18119967 0.18119967 0.56410031 1.0 0.19629964 0.19629964 0.56944200 1.0 0.21139961 0.21139961 0.57478369 1.0 0.22649958 0.22649958 0.58012539 1.0 0.24159956 0.24159956 0.58546708 1.0 0.25669953 0.25669953 0.59080877 1.0 0.27179950 0.27179950 0.59615046 1.0 0.28689947 0.28689947 0.60149216 1.0 0.30199945 0.30199945 0.60683385 1.0 0.31709942 0.31709942 0.61217554 1.0 0.33219939 0.33219939 0.61751723 1.0 0.34729936 0.34729936 0.62285893 1.0 0.36239934 0.36239934 0.62820062 1.0 0.37749931 0.37749931 0.63354231 1.0 0.39259928 0.39259928 0.63888400 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50963256 0.49036744 0.00000000 1.0 0.51926512 0.48073488 0.00000000 1.0 0.52889768 0.47110232 0.00000000 1.0 0.47110232 -0.47110232 -0.00000000 1.0 0.45724637 -0.45724637 -0.00000000 1.0 0.44339042 -0.44339042 -0.00000000 1.0 0.42953447 -0.42953447 -0.00000000 1.0 0.41567852 -0.41567852 -0.00000000 1.0 0.40182257 -0.40182257 -0.00000000 1.0 0.38796662 -0.38796662 -0.00000000 1.0 0.37411067 -0.37411067 -0.00000000 1.0 0.36025472 -0.36025472 -0.00000000 1.0 0.34639877 -0.34639877 -0.00000000 1.0 0.33254282 -0.33254282 -0.00000000 1.0 0.31868686 -0.31868686 -0.00000000 1.0 0.30483091 -0.30483091 -0.00000000 1.0 0.29097496 -0.29097496 -0.00000000 1.0 0.27711901 -0.27711901 -0.00000000 1.0 0.26326306 -0.26326306 -0.00000000 1.0 0.24940711 -0.24940711 -0.00000000 1.0 0.23555116 -0.23555116 -0.00000000 1.0 0.22169521 -0.22169521 -0.00000000 1.0 0.20783926 -0.20783926 -0.00000000 1.0 0.19398331 -0.19398331 -0.00000000 1.0 0.18012736 -0.18012736 -0.00000000 1.0 0.16627141 -0.16627141 -0.00000000 1.0 0.15241546 -0.15241546 -0.00000000 1.0 0.13855951 -0.13855951 -0.00000000 1.0 0.12470356 -0.12470356 -0.00000000 1.0 0.11084761 -0.11084761 -0.00000000 1.0 0.09699165 -0.09699165 -0.00000000 1.0 0.08313570 -0.08313570 -0.00000000 1.0 0.06927975 -0.06927975 -0.00000000 1.0 0.05542380 -0.05542380 -0.00000000 1.0 0.04156785 -0.04156785 -0.00000000 1.0 0.02771190 -0.02771190 -0.00000000 1.0 0.01385595 -0.01385595 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 0.00000000 1.0 0.04000000 0.00000000 0.00000000 1.0 0.06000000 0.00000000 0.00000000 1.0 0.08000000 0.00000000 0.00000000 1.0 0.10000000 0.00000000 -0.00000000 1.0 0.12000000 0.00000000 0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.16000000 0.00000000 0.00000000 1.0 0.18000000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 -0.00000000 1.0 0.22000000 0.00000000 0.00000000 1.0 0.24000000 0.00000000 0.00000000 1.0 0.26000000 0.00000000 0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.32000000 0.00000000 0.00000000 1.0 0.34000000 0.00000000 0.00000000 1.0 0.36000000 0.00000000 0.00000000 1.0 0.38000000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 -0.00000000 1.0 0.42000000 0.00000000 0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.46000000 0.00000000 0.00000000 1.0 0.48000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48611111 0.00000000 0.48611111 1.0 0.47222222 0.00000000 0.47222222 1.0 0.45833333 0.00000000 0.45833333 1.0 0.44444444 0.00000000 0.44444444 1.0 0.43055556 0.00000000 0.43055556 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40277778 0.00000000 0.40277778 1.0 0.38888889 0.00000000 0.38888889 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36111111 0.00000000 0.36111111 1.0 0.34722222 0.00000000 0.34722222 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31944444 0.00000000 0.31944444 1.0 0.30555556 0.00000000 0.30555556 1.0 0.29166667 0.00000000 0.29166667 1.0 0.27777778 0.00000000 0.27777778 1.0 0.26388889 0.00000000 0.26388889 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23611111 0.00000000 0.23611111 1.0 0.22222222 0.00000000 0.22222222 1.0 0.20833333 0.00000000 0.20833333 1.0 0.19444444 0.00000000 0.19444444 1.0 0.18055556 0.00000000 0.18055556 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15277778 0.00000000 0.15277778 1.0 0.13888889 0.00000000 0.13888889 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.11111111 0.00000000 0.11111111 1.0 0.09722222 0.00000000 0.09722222 1.0 0.08333333 0.00000000 0.08333333 1.0 0.06944444 -0.00000000 0.06944444 1.0 0.05555556 -0.00000000 0.05555556 1.0 0.04166667 -0.00000000 0.04166667 1.0 0.02777778 0.00000000 0.02777778 1.0 0.01388889 0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.00000000 1.0