! Pwscf input file created with ciftopw.py ! Compound: V4As2O13 &control calculation = 'bands' prefix = 'V4As2O13' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3429942622149014 celldm(2) = 1.0092837928035436 celldm(3) = 1.7830545498675192 celldm(4) = 0.0020943935712191 celldm(5) = -0.1834366616752763 celldm(6) = -0.1612593336350206 nat = 19 ntyp = 3 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 256 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48437500 0.00000000 1.0 0.00000000 -0.46875000 0.00000000 1.0 0.00000000 -0.45312500 -0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 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