! Pwscf input file created with ciftopw.py ! Compound: NiPSe3 &control calculation = 'bands' prefix = 'NiPSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5820352365781218 celldm(2) = 1.0000000000000000 celldm(3) = 1.1209098642205146 celldm(4) = 0.1502170063319768 celldm(5) = 0.1502170063319768 celldm(6) = -0.4986856239903488 nat = 10 ntyp = 3 ecutwfc = 42.00000000 ecutrho = 236.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.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 287 0.00000000 0.00000000 0.00000000 1.0 0.00926738 0.00926738 0.00156044 1.0 0.01853476 0.01853476 0.00312088 1.0 0.02780214 0.02780214 0.00468132 1.0 0.03706952 0.03706952 0.00624176 1.0 0.04633690 0.04633690 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