! Pwscf input file created with ciftopw.py ! Compound: TlPS3 &control calculation = 'bands' prefix = 'TlPS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0939331277481603 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.5040344700399649 celldm(5) = -0.3460924185805351 celldm(6) = -0.1498731113794998 nat = 10 ntyp = 3 ecutwfc = 45.00000000 ecutrho = 211.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-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 279 0.00000000 0.00000000 0.00000000 1.0 -0.01069866 0.01069866 0.01069866 1.0 -0.02139732 0.02139732 0.02139732 1.0 -0.03209598 0.03209598 0.03209598 1.0 -0.04279464 0.04279464 0.04279464 1.0 -0.05349330 0.05349330 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