! Pwscf input file created with ciftopw.py ! Compound: CsS &control calculation = 'bands' prefix = 'CsS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2726796570797294 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6754927904055167 celldm(5) = -0.4204489211621834 celldm(6) = 0.0959417115676998 nat = 4 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 312 0.00000000 0.00000000 0.00000000 1.0 -0.00830833 0.00830833 0.00830833 1.0 -0.01661665 0.01661665 0.01661665 1.0 -0.02492498 0.02492498 0.02492498 1.0 -0.03323331 0.03323331 0.03323331 1.0 -0.04154163 0.04154163 0.04154163 1.0 -0.04984996 0.04984996 0.04984996 1.0 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