! Pwscf input file created with ciftopw.py ! Compound: Hg2WO4 &control calculation = 'bands' prefix = 'Hg2WO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6241077901557794 celldm(2) = 1.0000000000000000 celldm(3) = 0.6841464124996491 celldm(4) = 0.2545307614287317 celldm(5) = 0.2545307614287317 celldm(6) = -0.2668716372346853 nat = 14 ntyp = 3 ecutwfc = 80.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 270 0.00000000 0.00000000 0.00000000 1.0 0.01262562 0.01262562 0.00086594 1.0 0.02525124 0.02525124 0.00173187 1.0 0.03787686 0.03787686 0.00259781 1.0 0.05050249 0.05050249 0.00346374 1.0 0.06312811 0.06312811 0.00432968 1.0 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