! Pwscf input file created with ciftopw.py ! Compound: H3(C3F)2 &control calculation = 'bands' prefix = 'H3xC3Fx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6241854893781014 celldm(2) = 1.4344086866029175 celldm(3) = 1.4936283846138743 celldm(4) = -0.3222227373179473 celldm(5) = -0.1506051930554149 celldm(6) = -0.3226456786233003 nat = 22 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 327.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48000000 0.00000000 1.0 0.00000000 -0.46000000 0.00000000 1.0 0.00000000 -0.44000000 0.00000000 1.0 0.00000000 -0.42000000 -0.00000000 1.0 0.00000000 -0.40000000 0.00000000 1.0 0.00000000 -0.38000000 0.00000000 1.0 0.00000000 -0.36000000 0.00000000 1.0 0.00000000 -0.34000000 0.00000000 1.0 0.00000000 -0.32000000 -0.00000000 1.0 0.00000000 -0.30000000 -0.00000000 1.0 0.00000000 -0.28000000 0.00000000 1.0 0.00000000 -0.26000000 0.00000000 1.0 0.00000000 -0.24000000 0.00000000 1.0 0.00000000 -0.22000000 0.00000000 1.0 0.00000000 -0.20000000 0.00000000 1.0 0.00000000 -0.18000000 0.00000000 1.0 0.00000000 -0.16000000 0.00000000 1.0 0.00000000 -0.14000000 -0.00000000 1.0 0.00000000 -0.12000000 0.00000000 1.0 0.00000000 -0.10000000 -0.00000000 1.0 0.00000000 -0.08000000 -0.00000000 1.0 0.00000000 -0.06000000 0.00000000 1.0 0.00000000 -0.04000000 0.00000000 1.0 0.00000000 -0.02000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.04411765 0.00000000 0.00000000 1.0 0.05882353 0.00000000 0.00000000 1.0 0.07352941 0.00000000 0.00000000 1.0 0.08823529 0.00000000 0.00000000 1.0 0.10294118 0.00000000 0.00000000 1.0 0.11764706 0.00000000 0.00000000 1.0 0.13235294 0.00000000 0.00000000 1.0 0.14705882 0.00000000 0.00000000 1.0 0.16176471 -0.00000000 0.00000000 1.0 0.17647059 0.00000000 0.00000000 1.0 0.19117647 0.00000000 0.00000000 1.0 0.20588235 0.00000000 0.00000000 1.0 0.22058824 0.00000000 0.00000000 1.0 0.23529412 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26470588 0.00000000 0.00000000 1.0 0.27941176 0.00000000 0.00000000 1.0 0.29411765 0.00000000 0.00000000 1.0 0.30882353 0.00000000 0.00000000 1.0 0.32352941 -0.00000000 0.00000000 1.0 0.33823529 0.00000000 0.00000000 1.0 0.35294118 0.00000000 0.00000000 1.0 0.36764706 -0.00000000 0.00000000 1.0 0.38235294 0.00000000 0.00000000 1.0 0.39705882 0.00000000 0.00000000 1.0 0.41176471 0.00000000 0.00000000 1.0 0.42647059 0.00000000 0.00000000 1.0 0.44117647 0.00000000 0.00000000 1.0 0.45588235 0.00000000 0.00000000 1.0 0.47058824 0.00000000 0.00000000 1.0 0.48529412 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48529412 -0.48529412 0.00000000 1.0 0.47058824 -0.47058824 0.00000000 1.0 0.45588235 -0.45588235 0.00000000 1.0 0.44117647 -0.44117647 0.00000000 1.0 0.42647059 -0.42647059 0.00000000 1.0 0.41176471 -0.41176471 0.00000000 1.0 0.39705882 -0.39705882 0.00000000 1.0 0.38235294 -0.38235294 0.00000000 1.0 0.36764706 -0.36764706 0.00000000 1.0 0.35294118 -0.35294118 0.00000000 1.0 0.33823529 -0.33823529 0.00000000 1.0 0.32352941 -0.32352941 0.00000000 1.0 0.30882353 -0.30882353 0.00000000 1.0 0.29411765 -0.29411765 0.00000000 1.0 0.27941176 -0.27941176 0.00000000 1.0 0.26470588 -0.26470588 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23529412 -0.23529412 0.00000000 1.0 0.22058824 -0.22058824 0.00000000 1.0 0.20588235 -0.20588235 0.00000000 1.0 0.19117647 -0.19117647 0.00000000 1.0 0.17647059 -0.17647059 0.00000000 1.0 0.16176471 -0.16176471 0.00000000 1.0 0.14705882 -0.14705882 0.00000000 1.0 0.13235294 -0.13235294 0.00000000 1.0 0.11764706 -0.11764706 -0.00000000 1.0 0.10294118 -0.10294118 -0.00000000 1.0 0.08823529 -0.08823529 0.00000000 1.0 0.07352941 -0.07352941 0.00000000 1.0 0.05882353 -0.05882353 0.00000000 1.0 0.04411765 -0.04411765 0.00000000 1.0 0.02941176 -0.02941176 -0.00000000 1.0 0.01470588 -0.01470588 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01388889 0.00000000 0.01388889 1.0 -0.02777778 0.00000000 0.02777778 1.0 -0.04166667 0.00000000 0.04166667 1.0 -0.05555556 0.00000000 0.05555556 1.0 -0.06944444 0.00000000 0.06944444 1.0 -0.08333333 0.00000000 0.08333333 1.0 -0.09722222 0.00000000 0.09722222 1.0 -0.11111111 0.00000000 0.11111111 1.0 -0.12500000 0.00000000 0.12500000 1.0 -0.13888889 0.00000000 0.13888889 1.0 -0.15277778 0.00000000 0.15277778 1.0 -0.16666667 0.00000000 0.16666667 1.0 -0.18055556 0.00000000 0.18055556 1.0 -0.19444444 0.00000000 0.19444444 1.0 -0.20833333 -0.00000000 0.20833333 1.0 -0.22222222 0.00000000 0.22222222 1.0 -0.23611111 0.00000000 0.23611111 1.0 -0.25000000 0.00000000 0.25000000 1.0 -0.26388889 0.00000000 0.26388889 1.0 -0.27777778 0.00000000 0.27777778 1.0 -0.29166667 0.00000000 0.29166667 1.0 -0.30555556 0.00000000 0.30555556 1.0 -0.31944444 0.00000000 0.31944444 1.0 -0.33333333 0.00000000 0.33333333 1.0 -0.34722222 0.00000000 0.34722222 1.0 -0.36111111 0.00000000 0.36111111 1.0 -0.37500000 0.00000000 0.37500000 1.0 -0.38888889 0.00000000 0.38888889 1.0 -0.40277778 0.00000000 0.40277778 1.0 -0.41666667 -0.00000000 0.41666667 1.0 -0.43055556 0.00000000 0.43055556 1.0 -0.44444444 0.00000000 0.44444444 1.0 -0.45833333 0.00000000 0.45833333 1.0 -0.47222222 0.00000000 0.47222222 1.0 -0.48611111 0.00000000 0.48611111 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48913043 -0.48913043 0.48913043 1.0 -0.47826087 -0.47826087 0.47826087 1.0 -0.46739130 -0.46739130 0.46739130 1.0 -0.45652174 -0.45652174 0.45652174 1.0 -0.44565217 -0.44565217 0.44565217 1.0 -0.43478261 -0.43478261 0.43478261 1.0 -0.42391304 -0.42391304 0.42391304 1.0 -0.41304348 -0.41304348 0.41304348 1.0 -0.40217391 -0.40217391 0.40217391 1.0 -0.39130435 -0.39130435 0.39130435 1.0 -0.38043478 -0.38043478 0.38043478 1.0 -0.36956522 -0.36956522 0.36956522 1.0 -0.35869565 -0.35869565 0.35869565 1.0 -0.34782609 -0.34782609 0.34782609 1.0 -0.33695652 -0.33695652 0.33695652 1.0 -0.32608696 -0.32608696 0.32608696 1.0 -0.31521739 -0.31521739 0.31521739 1.0 -0.30434783 -0.30434783 0.30434783 1.0 -0.29347826 -0.29347826 0.29347826 1.0 -0.28260870 -0.28260870 0.28260870 1.0 -0.27173913 -0.27173913 0.27173913 1.0 -0.26086957 -0.26086957 0.26086957 1.0 -0.25000000 -0.25000000 0.25000000 1.0 -0.23913043 -0.23913043 0.23913043 1.0 -0.22826087 -0.22826087 0.22826087 1.0 -0.21739130 -0.21739130 0.21739130 1.0 -0.20652174 -0.20652174 0.20652174 1.0 -0.19565217 -0.19565217 0.19565217 1.0 -0.18478261 -0.18478261 0.18478261 1.0 -0.17391304 -0.17391304 0.17391304 1.0 -0.16304348 -0.16304348 0.16304348 1.0 -0.15217391 -0.15217391 0.15217391 1.0 -0.14130435 -0.14130435 0.14130435 1.0 -0.13043478 -0.13043478 0.13043478 1.0 -0.11956522 -0.11956522 0.11956522 1.0 -0.10869565 -0.10869565 0.10869565 1.0 -0.09782609 -0.09782609 0.09782609 1.0 -0.08695652 -0.08695652 0.08695652 1.0 -0.07608696 -0.07608696 0.07608696 1.0 -0.06521739 -0.06521739 0.06521739 1.0 -0.05434783 -0.05434783 0.05434783 1.0 -0.04347826 -0.04347826 0.04347826 1.0 -0.03260870 -0.03260870 0.03260870 1.0 -0.02173913 -0.02173913 0.02173913 1.0 -0.01086957 -0.01086957 0.01086957 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02173913 1.0 0.00000000 0.00000000 0.04347826 1.0 0.00000000 0.00000000 0.06521739 1.0 0.00000000 0.00000000 0.08695652 1.0 0.00000000 0.00000000 0.10869565 1.0 0.00000000 0.00000000 0.13043478 1.0 0.00000000 0.00000000 0.15217391 1.0 0.00000000 0.00000000 0.17391304 1.0 0.00000000 0.00000000 0.19565217 1.0 0.00000000 0.00000000 0.21739130 1.0 0.00000000 0.00000000 0.23913043 1.0 0.00000000 0.00000000 0.26086957 1.0 0.00000000 0.00000000 0.28260870 1.0 0.00000000 0.00000000 0.30434783 1.0 0.00000000 0.00000000 0.32608696 1.0 0.00000000 0.00000000 0.34782609 1.0 0.00000000 0.00000000 0.36956522 1.0 0.00000000 0.00000000 0.39130435 1.0 0.00000000 0.00000000 0.41304348 1.0 0.00000000 0.00000000 0.43478261 1.0 0.00000000 0.00000000 0.45652174 1.0 0.00000000 0.00000000 0.47826087 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48148148 0.48148148 1.0 0.00000000 -0.46296296 0.46296296 1.0 0.00000000 -0.44444444 0.44444444 1.0 0.00000000 -0.42592593 0.42592593 1.0 0.00000000 -0.40740741 0.40740741 1.0 0.00000000 -0.38888889 0.38888889 1.0 0.00000000 -0.37037037 0.37037037 1.0 0.00000000 -0.35185185 0.35185185 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.31481481 0.31481481 1.0 0.00000000 -0.29629630 0.29629630 1.0 0.00000000 -0.27777778 0.27777778 1.0 0.00000000 -0.25925926 0.25925926 1.0 0.00000000 -0.24074074 0.24074074 1.0 0.00000000 -0.22222222 0.22222222 1.0 0.00000000 -0.20370370 0.20370370 1.0 0.00000000 -0.18518519 0.18518519 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.14814815 0.14814815 1.0 0.00000000 -0.12962963 0.12962963 1.0 0.00000000 -0.11111111 0.11111111 1.0 0.00000000 -0.09259259 0.09259259 1.0 0.00000000 -0.07407407 0.07407407 1.0 0.00000000 -0.05555556 0.05555556 1.0 0.00000000 -0.03703704 0.03703704 1.0 0.00000000 -0.01851852 0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0