! Pwscf input file created with pymatgen.py ! Compound: MoP4 &control calculation = 'bands' prefix = 'MoP4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6607459653807872 celldm(2) = 1.0000000000000000 celldm(3) = 0.9431819618257886 celldm(4) = 0.1517523242042568 celldm(5) = 0.1517523242042568 celldm(6) = -0.6293238534262331 nat = 10 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 307.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 317 0.00000000 0.00000000 0.00000000 1.0 0.00807568 0.00807568 0.00115587 1.0 0.01615136 0.01615136 0.00231174 1.0 0.02422703 0.02422703 0.00346762 1.0 0.03230271 0.03230271 0.00462349 1.0 0.04037839 0.04037839 0.00577936 1.0 0.04845407 0.04845407 0.00693523 1.0 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