! Pwscf input file created with ciftopw.py ! Compound: VSnPO5 &control calculation = 'bands' prefix = 'VSnPO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9461947979037006 celldm(2) = 1.2397545266277810 celldm(3) = 1.3068797142477151 celldm(4) = -0.3952729766290743 celldm(5) = -0.3096310953994669 celldm(6) = -0.0802511154389302 nat = 16 ntyp = 4 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF 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 235 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48148148 0.00000000 1.0 0.00000000 -0.46296296 -0.00000000 1.0 0.00000000 -0.44444444 0.00000000 1.0 0.00000000 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