! Pwscf input file created with ciftopw.py ! Compound: Hg2MoO4 &control calculation = 'bands' prefix = 'Hg2MoO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6842166567678003 celldm(2) = 1.0000000000000000 celldm(3) = 0.6808788710719841 celldm(4) = 0.2567685618508349 celldm(5) = 0.2567685618508349 celldm(6) = -0.2724321519929349 nat = 14 ntyp = 3 ecutwfc = 50.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 267 0.00000000 0.00000000 0.00000000 1.0 0.01255438 0.01255438 0.00084769 1.0 0.02510876 0.02510876 0.00169538 1.0 0.03766314 0.03766314 0.00254307 1.0 0.05021752 0.05021752 0.00339076 1.0 0.06277190 0.06277190 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