! Pwscf input file created with ciftopw.py ! Compound: MnPS3 &control calculation = 'bands' prefix = 'MnPS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.4824960860292897 celldm(2) = 1.0000000000000000 celldm(3) = 1.1184482646477467 celldm(4) = 0.1491217470138245 celldm(5) = 0.1491217470138245 celldm(6) = -0.4998807897957880 nat = 10 ntyp = 3 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 289 0.00000000 0.00000000 0.00000000 1.0 0.00926000 0.00926000 0.00154443 1.0 0.01851999 0.01851999 0.00308886 1.0 0.02777999 0.02777999 0.00463328 1.0 0.03703998 0.03703998 0.00617771 1.0 0.04629998 0.04629998 0.00772214 1.0 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