! Pwscf input file created with ciftopw.py ! Compound: HgCS(OF)3 &control calculation = 'bands' prefix = 'HgCSxOFx3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7721510343167992 celldm(2) = 1.0112546410891090 celldm(3) = 2.0331837871287135 celldm(4) = -0.1127870174430993 celldm(5) = -0.1235321986009847 celldm(6) = -0.0614143709369843 nat = 18 ntyp = 5 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.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 238 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48387097 0.00000000 1.0 0.00000000 -0.46774194 0.00000000 1.0 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