! Pwscf input file created with ciftopw.py ! Compound: FePS3 &control calculation = 'bands' prefix = 'FePS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2152792080037145 celldm(2) = 1.0000000000000000 celldm(3) = 1.1410526800238141 celldm(4) = 0.1478323360518138 celldm(5) = 0.1478323360518138 celldm(6) = -0.5001466810214289 nat = 10 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 238.00000000 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 Fe 55.8450 Fe.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 295 0.00000000 0.00000000 0.00000000 1.0 0.00900813 0.00900813 0.00151953 1.0 0.01801626 0.01801626 0.00303906 1.0 0.02702438 0.02702438 0.00455859 1.0 0.03603251 0.03603251 0.00607813 1.0 0.04504064 0.04504064 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