! Pwscf input file created with ciftopw.py ! Compound: GaHgCl4 &control calculation = 'bands' prefix = 'GaHgCl4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1927010536269016 celldm(2) = 1.0143054199407942 celldm(3) = 1.4370050061220379 celldm(4) = 0.1127523335217459 celldm(5) = -0.2602517395744859 celldm(6) = -0.4715814356434346 nat = 12 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 223 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48214286 0.00000000 1.0 0.00000000 -0.46428571 0.00000000 1.0 0.00000000 -0.44642857 0.00000000 1.0 0.00000000 -0.42857143 0.00000000 1.0 0.00000000 -0.41071429 0.00000000 1.0 0.00000000 -0.39285714 0.00000000 1.0 0.00000000 -0.37500000 0.00000000 1.0 0.00000000 -0.35714286 0.00000000 1.0 0.00000000 -0.33928571 0.00000000 1.0 0.00000000 -0.32142857 0.00000000 1.0 0.00000000 -0.30357143 0.00000000 1.0 0.00000000 -0.28571429 0.00000000 1.0 0.00000000 -0.26785714 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.23214286 0.00000000 1.0 0.00000000 -0.21428571 0.00000000 1.0 0.00000000 -0.19642857 0.00000000 1.0 0.00000000 -0.17857143 0.00000000 1.0 0.00000000 -0.16071429 0.00000000 1.0 0.00000000 -0.14285714 0.00000000 1.0 0.00000000 -0.12500000 0.00000000 1.0 0.00000000 -0.10714286 -0.00000000 1.0 0.00000000 -0.08928571 0.00000000 1.0 0.00000000 -0.07142857 -0.00000000 1.0 0.00000000 -0.05357143 0.00000000 1.0 0.00000000 -0.03571429 0.00000000 1.0 0.00000000 -0.01785714 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 0.06896552 0.00000000 0.00000000 1.0 0.08620690 0.00000000 0.00000000 1.0 0.10344828 0.00000000 0.00000000 1.0 0.12068966 0.00000000 0.00000000 1.0 0.13793103 0.00000000 0.00000000 1.0 0.15517241 0.00000000 0.00000000 1.0 0.17241379 0.00000000 0.00000000 1.0 0.18965517 0.00000000 -0.00000000 1.0 0.20689655 0.00000000 0.00000000 1.0 0.22413793 0.00000000 0.00000000 1.0 0.24137931 0.00000000 0.00000000 1.0 0.25862069 0.00000000 -0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.29310345 0.00000000 -0.00000000 1.0 0.31034483 0.00000000 0.00000000 1.0 0.32758621 0.00000000 0.00000000 1.0 0.34482759 0.00000000 0.00000000 1.0 0.36206897 0.00000000 0.00000000 1.0 0.37931034 0.00000000 -0.00000000 1.0 0.39655172 0.00000000 -0.00000000 1.0 0.41379310 0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.44827586 0.00000000 0.00000000 1.0 0.46551724 0.00000000 0.00000000 1.0 0.48275862 0.00000000 0.00000000 1.0 0.50000000 0.00000000 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 -0.01666667 0.00000000 0.01666667 1.0 -0.03333333 0.00000000 0.03333333 1.0 -0.05000000 0.00000000 0.05000000 1.0 -0.06666667 0.00000000 0.06666667 1.0 -0.08333333 0.00000000 0.08333333 1.0 -0.10000000 0.00000000 0.10000000 1.0 -0.11666667 0.00000000 0.11666667 1.0 -0.13333333 0.00000000 0.13333333 1.0 -0.15000000 0.00000000 0.15000000 1.0 -0.16666667 0.00000000 0.16666667 1.0 -0.18333333 0.00000000 0.18333333 1.0 -0.20000000 0.00000000 0.20000000 1.0 -0.21666667 -0.00000000 0.21666667 1.0 -0.23333333 0.00000000 0.23333333 1.0 -0.25000000 0.00000000 0.25000000 1.0 -0.26666667 0.00000000 0.26666667 1.0 -0.28333333 0.00000000 0.28333333 1.0 -0.30000000 0.00000000 0.30000000 1.0 -0.31666667 0.00000000 0.31666667 1.0 -0.33333333 0.00000000 0.33333333 1.0 -0.35000000 0.00000000 0.35000000 1.0 -0.36666667 0.00000000 0.36666667 1.0 -0.38333333 0.00000000 0.38333333 1.0 -0.40000000 0.00000000 0.40000000 1.0 -0.41666667 0.00000000 0.41666667 1.0 -0.43333333 -0.00000000 0.43333333 1.0 -0.45000000 -0.00000000 0.45000000 1.0 -0.46666667 0.00000000 0.46666667 1.0 -0.48333333 -0.00000000 0.48333333 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48979592 -0.48979592 0.48979592 1.0 -0.47959184 -0.47959184 0.47959184 1.0 -0.46938776 -0.46938776 0.46938776 1.0 -0.45918367 -0.45918367 0.45918367 1.0 -0.44897959 -0.44897959 0.44897959 1.0 -0.43877551 -0.43877551 0.43877551 1.0 -0.42857143 -0.42857143 0.42857143 1.0 -0.41836735 -0.41836735 0.41836735 1.0 -0.40816327 -0.40816327 0.40816327 1.0 -0.39795918 -0.39795918 0.39795918 1.0 -0.38775510 -0.38775510 0.38775510 1.0 -0.37755102 -0.37755102 0.37755102 1.0 -0.36734694 -0.36734694 0.36734694 1.0 -0.35714286 -0.35714286 0.35714286 1.0 -0.34693878 -0.34693878 0.34693878 1.0 -0.33673469 -0.33673469 0.33673469 1.0 -0.32653061 -0.32653061 0.32653061 1.0 -0.31632653 -0.31632653 0.31632653 1.0 -0.30612245 -0.30612245 0.30612245 1.0 -0.29591837 -0.29591837 0.29591837 1.0 -0.28571429 -0.28571429 0.28571429 1.0 -0.27551020 -0.27551020 0.27551020 1.0 -0.26530612 -0.26530612 0.26530612 1.0 -0.25510204 -0.25510204 0.25510204 1.0 -0.24489796 -0.24489796 0.24489796 1.0 -0.23469388 -0.23469388 0.23469388 1.0 -0.22448980 -0.22448980 0.22448980 1.0 -0.21428571 -0.21428571 0.21428571 1.0 -0.20408163 -0.20408163 0.20408163 1.0 -0.19387755 -0.19387755 0.19387755 1.0 -0.18367347 -0.18367347 0.18367347 1.0 -0.17346939 -0.17346939 0.17346939 1.0 -0.16326531 -0.16326531 0.16326531 1.0 -0.15306122 -0.15306122 0.15306122 1.0 -0.14285714 -0.14285714 0.14285714 1.0 -0.13265306 -0.13265306 0.13265306 1.0 -0.12244898 -0.12244898 0.12244898 1.0 -0.11224490 -0.11224490 0.11224490 1.0 -0.10204082 -0.10204082 0.10204082 1.0 -0.09183673 -0.09183673 0.09183673 1.0 -0.08163265 -0.08163265 0.08163265 1.0 -0.07142857 -0.07142857 0.07142857 1.0 -0.06122449 -0.06122449 0.06122449 1.0 -0.05102041 -0.05102041 0.05102041 1.0 -0.04081633 -0.04081633 0.04081633 1.0 -0.03061224 -0.03061224 0.03061224 1.0 -0.02040816 -0.02040816 0.02040816 1.0 -0.01020408 -0.01020408 0.01020408 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.11111111 1.0 0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27777778 1.0 0.00000000 0.00000000 0.30555556 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.36111111 1.0 0.00000000 0.00000000 0.38888889 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48484848 0.48484848 1.0 0.00000000 -0.46969697 0.46969697 1.0 0.00000000 -0.45454545 0.45454545 1.0 0.00000000 -0.43939394 0.43939394 1.0 0.00000000 -0.42424242 0.42424242 1.0 0.00000000 -0.40909091 0.40909091 1.0 0.00000000 -0.39393939 0.39393939 1.0 0.00000000 -0.37878788 0.37878788 1.0 0.00000000 -0.36363636 0.36363636 1.0 0.00000000 -0.34848485 0.34848485 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.31818182 0.31818182 1.0 0.00000000 -0.30303030 0.30303030 1.0 0.00000000 -0.28787879 0.28787879 1.0 0.00000000 -0.27272727 0.27272727 1.0 0.00000000 -0.25757576 0.25757576 1.0 0.00000000 -0.24242424 0.24242424 1.0 0.00000000 -0.22727273 0.22727273 1.0 0.00000000 -0.21212121 0.21212121 1.0 0.00000000 -0.19696970 0.19696970 1.0 0.00000000 -0.18181818 0.18181818 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.15151515 0.15151515 1.0 0.00000000 -0.13636364 0.13636364 1.0 0.00000000 -0.12121212 0.12121212 1.0 0.00000000 -0.10606061 0.10606061 1.0 0.00000000 -0.09090909 0.09090909 1.0 0.00000000 -0.07575758 0.07575758 1.0 0.00000000 -0.06060606 0.06060606 1.0 0.00000000 -0.04545455 0.04545455 1.0 0.00000000 -0.03030303 0.03030303 1.0 0.00000000 -0.01515152 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0