! Pwscf input file created with ciftopw.py ! Compound: SbI3(BrCl3)2 &control calculation = 'bands' prefix = 'SbI3xBrCl3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4775257535480009 celldm(2) = 1.0123387549074592 celldm(3) = 1.0869321368480087 celldm(4) = 0.0352483477781317 celldm(5) = 0.1220425735313334 celldm(6) = 0.1541930705396826 nat = 12 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 244.00000000 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 196 0.50000000 0.00000000 0.00000000 1.0 0.47826087 0.00000000 0.00000000 1.0 0.45652174 0.00000000 0.00000000 1.0 0.43478261 0.00000000 0.00000000 1.0 0.41304348 0.00000000 -0.00000000 1.0 0.39130435 0.00000000 -0.00000000 1.0 0.36956522 0.00000000 0.00000000 1.0 0.34782609 0.00000000 -0.00000000 1.0 0.32608696 0.00000000 0.00000000 1.0 0.30434783 0.00000000 -0.00000000 1.0 0.28260870 0.00000000 -0.00000000 1.0 0.26086957 0.00000000 -0.00000000 1.0 0.23913043 0.00000000 0.00000000 1.0 0.21739130 0.00000000 0.00000000 1.0 0.19565217 0.00000000 0.00000000 1.0 0.17391304 0.00000000 -0.00000000 1.0 0.15217391 -0.00000000 -0.00000000 1.0 0.13043478 0.00000000 -0.00000000 1.0 0.10869565 0.00000000 0.00000000 1.0 0.08695652 -0.00000000 0.00000000 1.0 0.06521739 0.00000000 -0.00000000 1.0 0.04347826 -0.00000000 -0.00000000 1.0 0.02173913 -0.00000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02173913 0.00000000 1.0 0.00000000 0.04347826 0.00000000 1.0 0.00000000 0.06521739 -0.00000000 1.0 0.00000000 0.08695652 0.00000000 1.0 0.00000000 0.10869565 0.00000000 1.0 0.00000000 0.13043478 -0.00000000 1.0 0.00000000 0.15217391 -0.00000000 1.0 0.00000000 0.17391304 0.00000000 1.0 0.00000000 0.19565217 -0.00000000 1.0 0.00000000 0.21739130 0.00000000 1.0 0.00000000 0.23913043 0.00000000 1.0 0.00000000 0.26086957 -0.00000000 1.0 0.00000000 0.28260870 0.00000000 1.0 0.00000000 0.30434783 -0.00000000 1.0 0.00000000 0.32608696 0.00000000 1.0 0.00000000 0.34782609 0.00000000 1.0 0.00000000 0.36956522 0.00000000 1.0 0.00000000 0.39130435 -0.00000000 1.0 0.00000000 0.41304348 -0.00000000 1.0 0.00000000 0.43478261 0.00000000 1.0 0.00000000 0.45652174 -0.00000000 1.0 0.00000000 0.47826087 0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.48275862 0.48275862 0.00000000 1.0 0.46551724 0.46551724 -0.00000000 1.0 0.44827586 0.44827586 0.00000000 1.0 0.43103448 0.43103448 -0.00000000 1.0 0.41379310 0.41379310 -0.00000000 1.0 0.39655172 0.39655172 -0.00000000 1.0 0.37931034 0.37931034 -0.00000000 1.0 0.36206897 0.36206897 0.00000000 1.0 0.34482759 0.34482759 0.00000000 1.0 0.32758621 0.32758621 -0.00000000 1.0 0.31034483 0.31034483 0.00000000 1.0 0.29310345 0.29310345 -0.00000000 1.0 0.27586207 0.27586207 -0.00000000 1.0 0.25862069 0.25862069 0.00000000 1.0 0.24137931 0.24137931 0.00000000 1.0 0.22413793 0.22413793 -0.00000000 1.0 0.20689655 0.20689655 -0.00000000 1.0 0.18965517 0.18965517 -0.00000000 1.0 0.17241379 0.17241379 0.00000000 1.0 0.15517241 0.15517241 0.00000000 1.0 0.13793103 0.13793103 -0.00000000 1.0 0.12068966 0.12068966 0.00000000 1.0 0.10344828 0.10344828 0.00000000 1.0 0.08620690 0.08620690 -0.00000000 1.0 0.06896552 0.06896552 0.00000000 1.0 0.05172414 0.05172414 0.00000000 1.0 0.03448276 0.03448276 0.00000000 1.0 0.01724138 0.01724138 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.04761905 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.09523810 1.0 0.00000000 0.00000000 0.11904762 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19047619 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.23809524 1.0 0.00000000 0.00000000 0.26190476 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30952381 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.38095238 1.0 0.00000000 0.00000000 0.40476190 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.45238095 1.0 0.00000000 0.00000000 0.47619048 1.0 0.00000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48275862 0.00000000 0.48275862 1.0 0.46551724 0.00000000 0.46551724 1.0 0.44827586 0.00000000 0.44827586 1.0 0.43103448 -0.00000000 0.43103448 1.0 0.41379310 0.00000000 0.41379310 1.0 0.39655172 0.00000000 0.39655172 1.0 0.37931034 0.00000000 0.37931034 1.0 0.36206897 0.00000000 0.36206897 1.0 0.34482759 0.00000000 0.34482759 1.0 0.32758621 0.00000000 0.32758621 1.0 0.31034483 0.00000000 0.31034483 1.0 0.29310345 0.00000000 0.29310345 1.0 0.27586207 0.00000000 0.27586207 1.0 0.25862069 0.00000000 0.25862069 1.0 0.24137931 0.00000000 0.24137931 1.0 0.22413793 0.00000000 0.22413793 1.0 0.20689655 -0.00000000 0.20689655 1.0 0.18965517 0.00000000 0.18965517 1.0 0.17241379 0.00000000 0.17241379 1.0 0.15517241 0.00000000 0.15517241 1.0 0.13793103 -0.00000000 0.13793103 1.0 0.12068966 0.00000000 0.12068966 1.0 0.10344828 0.00000000 0.10344828 1.0 0.08620690 -0.00000000 0.08620690 1.0 0.06896552 0.00000000 0.06896552 1.0 0.05172414 -0.00000000 0.05172414 1.0 0.03448276 0.00000000 0.03448276 1.0 0.01724138 -0.00000000 0.01724138 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01666667 0.01666667 1.0 0.00000000 0.03333333 0.03333333 1.0 0.00000000 0.05000000 0.05000000 1.0 0.00000000 0.06666667 0.06666667 1.0 0.00000000 0.08333333 0.08333333 1.0 0.00000000 0.10000000 0.10000000 1.0 0.00000000 0.11666667 0.11666667 1.0 0.00000000 0.13333333 0.13333333 1.0 0.00000000 0.15000000 0.15000000 1.0 0.00000000 0.16666667 0.16666667 1.0 0.00000000 0.18333333 0.18333333 1.0 0.00000000 0.20000000 0.20000000 1.0 0.00000000 0.21666667 0.21666667 1.0 0.00000000 0.23333333 0.23333333 1.0 0.00000000 0.25000000 0.25000000 1.0 0.00000000 0.26666667 0.26666667 1.0 0.00000000 0.28333333 0.28333333 1.0 0.00000000 0.30000000 0.30000000 1.0 0.00000000 0.31666667 0.31666667 1.0 0.00000000 0.33333333 0.33333333 1.0 0.00000000 0.35000000 0.35000000 1.0 0.00000000 0.36666667 0.36666667 1.0 0.00000000 0.38333333 0.38333333 1.0 0.00000000 0.40000000 0.40000000 1.0 0.00000000 0.41666667 0.41666667 1.0 0.00000000 0.43333333 0.43333333 1.0 0.00000000 0.45000000 0.45000000 1.0 0.00000000 0.46666667 0.46666667 1.0 0.00000000 0.48333333 0.48333333 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48529412 0.48529412 0.48529412 1.0 0.47058824 0.47058824 0.47058824 1.0 0.45588235 0.45588235 0.45588235 1.0 0.44117647 0.44117647 0.44117647 1.0 0.42647059 0.42647059 0.42647059 1.0 0.41176471 0.41176471 0.41176471 1.0 0.39705882 0.39705882 0.39705882 1.0 0.38235294 0.38235294 0.38235294 1.0 0.36764706 0.36764706 0.36764706 1.0 0.35294118 0.35294118 0.35294118 1.0 0.33823529 0.33823529 0.33823529 1.0 0.32352941 0.32352941 0.32352941 1.0 0.30882353 0.30882353 0.30882353 1.0 0.29411765 0.29411765 0.29411765 1.0 0.27941176 0.27941176 0.27941176 1.0 0.26470588 0.26470588 0.26470588 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23529412 0.23529412 0.23529412 1.0 0.22058824 0.22058824 0.22058824 1.0 0.20588235 0.20588235 0.20588235 1.0 0.19117647 0.19117647 0.19117647 1.0 0.17647059 0.17647059 0.17647059 1.0 0.16176471 0.16176471 0.16176471 1.0 0.14705882 0.14705882 0.14705882 1.0 0.13235294 0.13235294 0.13235294 1.0 0.11764706 0.11764706 0.11764706 1.0 0.10294118 0.10294118 0.10294118 1.0 0.08823529 0.08823529 0.08823529 1.0 0.07352941 0.07352941 0.07352941 1.0 0.05882353 0.05882353 0.05882353 1.0 0.04411765 0.04411765 0.04411765 1.0 0.02941176 0.02941176 0.02941176 1.0 0.01470588 0.01470588 0.01470588 1.0 0.00000000 0.00000000 0.00000000 1.0