! Pwscf input file created with ciftopw.py ! Compound: VP4 &control calculation = 'bands' prefix = 'VP4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5176857354610096 celldm(2) = 1.0000000000000000 celldm(3) = 0.9645773764364929 celldm(4) = 0.1536951627904346 celldm(5) = 0.1536951627904346 celldm(6) = -0.6277424036663307 nat = 10 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 V 50.9415 V.rel-pbe-spnl-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 321 0.00000000 0.00000000 0.00000000 1.0 0.00787625 0.00787625 0.00116766 1.0 0.01575251 0.01575251 0.00233532 1.0 0.02362876 0.02362876 0.00350298 1.0 0.03150502 0.03150502 0.00467065 1.0 0.03938127 0.03938127 0.00583831 1.0 0.04725752 0.04725752 0.00700597 1.0 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