! Pwscf input file created with ciftopw.py ! Compound: HgPS3 &control calculation = 'bands' prefix = 'HgPS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8145668832280002 celldm(2) = 1.0015994881637875 celldm(3) = 1.1397952655150354 celldm(4) = -0.1081728661360492 celldm(5) = -0.2704324204486670 celldm(6) = -0.4870977052541577 nat = 10 ntyp = 3 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 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 237 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48333333 0.00000000 1.0 0.00000000 -0.46666667 0.00000000 1.0 0.00000000 -0.45000000 0.00000000 1.0 0.00000000 -0.43333333 0.00000000 1.0 0.00000000 -0.41666667 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