! Pwscf input file created with ciftopw.py ! Compound: HgSO4 &control calculation = 'bands' prefix = 'HgSO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0328902274200011 celldm(2) = 1.0083682008368200 celldm(3) = 1.3765690376569035 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 416.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Hg 200.5900 Hg.rel-pbe-n-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 372 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 0.00000000 1.0 0.03030303 0.00000000 0.00000000 1.0 0.04545455 -0.00000000 0.00000000 1.0 0.06060606 0.00000000 0.00000000 1.0 0.07575758 0.00000000 0.00000000 1.0 0.09090909 -0.00000000 0.00000000 1.0 0.10606061 0.00000000 0.00000000 1.0 0.12121212 0.00000000 0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.15151515 0.00000000 0.00000000 1.0 0.16666667 -0.00000000 0.00000000 1.0 0.18181818 -0.00000000 0.00000000 1.0 0.19696970 0.00000000 0.00000000 1.0 0.21212121 0.00000000 0.00000000 1.0 0.22727273 -0.00000000 0.00000000 1.0 0.24242424 0.00000000 0.00000000 1.0 0.25757576 -0.00000000 0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.28787879 -0.00000000 0.00000000 1.0 0.30303030 0.00000000 0.00000000 1.0 0.31818182 0.00000000 0.00000000 1.0 0.33333333 -0.00000000 0.00000000 1.0 0.34848485 0.00000000 0.00000000 1.0 0.36363636 -0.00000000 0.00000000 1.0 0.37878788 0.00000000 0.00000000 1.0 0.39393939 0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.42424242 0.00000000 0.00000000 1.0 0.43939394 0.00000000 0.00000000 1.0 0.45454545 -0.00000000 0.00000000 1.0 0.46969697 -0.00000000 0.00000000 1.0 0.48484848 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01515152 0.00000000 1.0 0.50000000 0.03030303 0.00000000 1.0 0.50000000 0.04545455 0.00000000 1.0 0.50000000 0.06060606 0.00000000 1.0 0.50000000 0.07575758 0.00000000 1.0 0.50000000 0.09090909 0.00000000 1.0 0.50000000 0.10606061 0.00000000 1.0 0.50000000 0.12121212 0.00000000 1.0 0.50000000 0.13636364 0.00000000 1.0 0.50000000 0.15151515 0.00000000 1.0 0.50000000 0.16666667 0.00000000 1.0 0.50000000 0.18181818 0.00000000 1.0 0.50000000 0.19696970 0.00000000 1.0 0.50000000 0.21212121 0.00000000 1.0 0.50000000 0.22727273 0.00000000 1.0 0.50000000 0.24242424 0.00000000 1.0 0.50000000 0.25757576 0.00000000 1.0 0.50000000 0.27272727 0.00000000 1.0 0.50000000 0.28787879 0.00000000 1.0 0.50000000 0.30303030 0.00000000 1.0 0.50000000 0.31818182 0.00000000 1.0 0.50000000 0.33333333 0.00000000 1.0 0.50000000 0.34848485 0.00000000 1.0 0.50000000 0.36363636 0.00000000 1.0 0.50000000 0.37878788 0.00000000 1.0 0.50000000 0.39393939 0.00000000 1.0 0.50000000 0.40909091 0.00000000 1.0 0.50000000 0.42424242 0.00000000 1.0 0.50000000 0.43939394 0.00000000 1.0 0.50000000 0.45454545 0.00000000 1.0 0.50000000 0.46969697 0.00000000 1.0 0.50000000 0.48484848 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48484848 0.50000000 0.00000000 1.0 0.46969697 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43939394 0.50000000 0.00000000 1.0 0.42424242 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.39393939 0.50000000 0.00000000 1.0 0.37878788 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34848485 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.30303030 0.50000000 0.00000000 1.0 0.28787879 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25757576 0.50000000 0.00000000 1.0 0.24242424 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.21212121 0.50000000 0.00000000 1.0 0.19696970 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15151515 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.12121212 0.50000000 0.00000000 1.0 0.10606061 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.07575758 0.50000000 0.00000000 1.0 0.06060606 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.03030303 0.50000000 0.00000000 1.0 0.01515152 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48484848 0.00000000 1.0 0.00000000 0.46969697 0.00000000 1.0 0.00000000 0.45454545 0.00000000 1.0 0.00000000 0.43939394 0.00000000 1.0 0.00000000 0.42424242 0.00000000 1.0 0.00000000 0.40909091 0.00000000 1.0 0.00000000 0.39393939 0.00000000 1.0 0.00000000 0.37878788 0.00000000 1.0 0.00000000 0.36363636 0.00000000 1.0 0.00000000 0.34848485 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.31818182 0.00000000 1.0 0.00000000 0.30303030 0.00000000 1.0 0.00000000 0.28787879 0.00000000 1.0 0.00000000 0.27272727 0.00000000 1.0 0.00000000 0.25757576 0.00000000 1.0 0.00000000 0.24242424 0.00000000 1.0 0.00000000 0.22727273 0.00000000 1.0 0.00000000 0.21212121 0.00000000 1.0 0.00000000 0.19696970 0.00000000 1.0 0.00000000 0.18181818 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.15151515 0.00000000 1.0 0.00000000 0.13636364 0.00000000 1.0 0.00000000 0.12121212 0.00000000 1.0 0.00000000 0.10606061 0.00000000 1.0 0.00000000 0.09090909 0.00000000 1.0 0.00000000 0.07575758 0.00000000 1.0 0.00000000 0.06060606 0.00000000 1.0 0.00000000 0.04545455 0.00000000 1.0 0.00000000 0.03030303 0.00000000 1.0 0.00000000 0.01515152 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.02083333 1.0 -0.00000000 0.00000000 0.04166667 1.0 -0.00000000 0.00000000 0.06250000 1.0 -0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.10416667 1.0 -0.00000000 0.00000000 0.12500000 1.0 -0.00000000 -0.00000000 0.14583333 1.0 -0.00000000 0.00000000 0.16666667 1.0 -0.00000000 -0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.22916667 1.0 -0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27083333 1.0 -0.00000000 -0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.31250000 1.0 -0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35416667 1.0 -0.00000000 -0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39583333 1.0 0.00000000 0.00000000 0.41666667 1.0 -0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.47916667 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01515152 0.00000000 0.50000000 1.0 0.03030303 0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06060606 0.00000000 0.50000000 1.0 0.07575758 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.10606061 0.00000000 0.50000000 1.0 0.12121212 0.00000000 0.50000000 1.0 0.13636364 -0.00000000 0.50000000 1.0 0.15151515 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.19696970 0.00000000 0.50000000 1.0 0.21212121 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.24242424 0.00000000 0.50000000 1.0 0.25757576 0.00000000 0.50000000 1.0 0.27272727 -0.00000000 0.50000000 1.0 0.28787879 -0.00000000 0.50000000 1.0 0.30303030 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.34848485 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.37878788 0.00000000 0.50000000 1.0 0.39393939 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.42424242 0.00000000 0.50000000 1.0 0.43939394 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.46969697 0.00000000 0.50000000 1.0 0.48484848 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.01515152 0.50000000 1.0 0.50000000 0.03030303 0.50000000 1.0 0.50000000 0.04545455 0.50000000 1.0 0.50000000 0.06060606 0.50000000 1.0 0.50000000 0.07575758 0.50000000 1.0 0.50000000 0.09090909 0.50000000 1.0 0.50000000 0.10606061 0.50000000 1.0 0.50000000 0.12121212 0.50000000 1.0 0.50000000 0.13636364 0.50000000 1.0 0.50000000 0.15151515 0.50000000 1.0 0.50000000 0.16666667 0.50000000 1.0 0.50000000 0.18181818 0.50000000 1.0 0.50000000 0.19696970 0.50000000 1.0 0.50000000 0.21212121 0.50000000 1.0 0.50000000 0.22727273 0.50000000 1.0 0.50000000 0.24242424 0.50000000 1.0 0.50000000 0.25757576 0.50000000 1.0 0.50000000 0.27272727 0.50000000 1.0 0.50000000 0.28787879 0.50000000 1.0 0.50000000 0.30303030 0.50000000 1.0 0.50000000 0.31818182 0.50000000 1.0 0.50000000 0.33333333 0.50000000 1.0 0.50000000 0.34848485 0.50000000 1.0 0.50000000 0.36363636 0.50000000 1.0 0.50000000 0.37878788 0.50000000 1.0 0.50000000 0.39393939 0.50000000 1.0 0.50000000 0.40909091 0.50000000 1.0 0.50000000 0.42424242 0.50000000 1.0 0.50000000 0.43939394 0.50000000 1.0 0.50000000 0.45454545 0.50000000 1.0 0.50000000 0.46969697 0.50000000 1.0 0.50000000 0.48484848 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48484848 0.50000000 0.50000000 1.0 0.46969697 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.43939394 0.50000000 0.50000000 1.0 0.42424242 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.39393939 0.50000000 0.50000000 1.0 0.37878788 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.34848485 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.30303030 0.50000000 0.50000000 1.0 0.28787879 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.25757576 0.50000000 0.50000000 1.0 0.24242424 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.21212121 0.50000000 0.50000000 1.0 0.19696970 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.15151515 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.12121212 0.50000000 0.50000000 1.0 0.10606061 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.07575758 0.50000000 0.50000000 1.0 0.06060606 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.03030303 0.50000000 0.50000000 1.0 0.01515152 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.50000000 0.50000000 1.0 -0.00000000 0.48484848 0.50000000 1.0 -0.00000000 0.46969697 0.50000000 1.0 -0.00000000 0.45454545 0.50000000 1.0 -0.00000000 0.43939394 0.50000000 1.0 -0.00000000 0.42424242 0.50000000 1.0 -0.00000000 0.40909091 0.50000000 1.0 -0.00000000 0.39393939 0.50000000 1.0 -0.00000000 0.37878788 0.50000000 1.0 -0.00000000 0.36363636 0.50000000 1.0 -0.00000000 0.34848485 0.50000000 1.0 -0.00000000 0.33333333 0.50000000 1.0 -0.00000000 0.31818182 0.50000000 1.0 -0.00000000 0.30303030 0.50000000 1.0 -0.00000000 0.28787879 0.50000000 1.0 -0.00000000 0.27272727 0.50000000 1.0 -0.00000000 0.25757576 0.50000000 1.0 -0.00000000 0.24242424 0.50000000 1.0 -0.00000000 0.22727273 0.50000000 1.0 -0.00000000 0.21212121 0.50000000 1.0 -0.00000000 0.19696970 0.50000000 1.0 -0.00000000 0.18181818 0.50000000 1.0 -0.00000000 0.16666667 0.50000000 1.0 -0.00000000 0.15151515 0.50000000 1.0 -0.00000000 0.13636364 0.50000000 1.0 -0.00000000 0.12121212 0.50000000 1.0 -0.00000000 0.10606061 0.50000000 1.0 -0.00000000 0.09090909 0.50000000 1.0 -0.00000000 0.07575758 0.50000000 1.0 -0.00000000 0.06060606 0.50000000 1.0 -0.00000000 0.04545455 0.50000000 1.0 -0.00000000 0.03030303 0.50000000 1.0 -0.00000000 0.01515152 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.02083333 1.0 -0.00000000 0.50000000 0.04166667 1.0 -0.00000000 0.50000000 0.06250000 1.0 -0.00000000 0.50000000 0.08333333 1.0 0.00000000 0.50000000 0.10416667 1.0 -0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.14583333 1.0 -0.00000000 0.50000000 0.16666667 1.0 -0.00000000 0.50000000 0.18750000 1.0 0.00000000 0.50000000 0.20833333 1.0 0.00000000 0.50000000 0.22916667 1.0 -0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27083333 1.0 -0.00000000 0.50000000 0.29166667 1.0 0.00000000 0.50000000 0.31250000 1.0 -0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.35416667 1.0 -0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.39583333 1.0 0.00000000 0.50000000 0.41666667 1.0 -0.00000000 0.50000000 0.43750000 1.0 0.00000000 0.50000000 0.45833333 1.0 0.00000000 0.50000000 0.47916667 1.0 -0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47916667 1.0 0.50000000 -0.00000000 0.45833333 1.0 0.50000000 -0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 -0.00000000 0.39583333 1.0 0.50000000 -0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35416667 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 -0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.29166667 1.0 0.50000000 0.00000000 0.27083333 1.0 0.50000000 -0.00000000 0.25000000 1.0 0.50000000 -0.00000000 0.22916667 1.0 0.50000000 0.00000000 0.20833333 1.0 0.50000000 -0.00000000 0.18750000 1.0 0.50000000 -0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.14583333 1.0 0.50000000 -0.00000000 0.12500000 1.0 0.50000000 -0.00000000 0.10416667 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 -0.00000000 0.06250000 1.0 0.50000000 -0.00000000 0.04166667 1.0 0.50000000 0.00000000 0.02083333 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02083333 1.0 0.50000000 0.50000000 0.04166667 1.0 0.50000000 0.50000000 0.06250000 1.0 0.50000000 0.50000000 0.08333333 1.0 0.50000000 0.50000000 0.10416667 1.0 0.50000000 0.50000000 0.12500000 1.0 0.50000000 0.50000000 0.14583333 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.18750000 1.0 0.50000000 0.50000000 0.20833333 1.0 0.50000000 0.50000000 0.22916667 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.27083333 1.0 0.50000000 0.50000000 0.29166667 1.0 0.50000000 0.50000000 0.31250000 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.35416667 1.0 0.50000000 0.50000000 0.37500000 1.0 0.50000000 0.50000000 0.39583333 1.0 0.50000000 0.50000000 0.41666667 1.0 0.50000000 0.50000000 0.43750000 1.0 0.50000000 0.50000000 0.45833333 1.0 0.50000000 0.50000000 0.47916667 1.0 0.50000000 0.50000000 0.50000000 1.0