! Pwscf input file created with ciftopw.py ! Compound: SrHg2 &control calculation = 'bands' prefix = 'SrHg2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7772140467762547 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6866131061917476 celldm(5) = -0.2373495819778758 celldm(6) = -0.0760373118303770 nat = 6 ntyp = 2 ecutwfc = 43.00000000 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 Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 325 0.00000000 0.00000000 0.00000000 1.0 -0.00778591 0.00778591 0.00778591 1.0 -0.01557183 0.01557183 0.01557183 1.0 -0.02335774 0.02335774 0.02335774 1.0 -0.03114365 0.03114365 0.03114365 1.0 -0.03892956 0.03892956 0.03892956 1.0 -0.04671548 0.04671548 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