! Pwscf input file created with ciftopw.py ! Compound: VFeMoO7 &control calculation = 'scf' prefix = 'VFeMoO7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5144354027959999 celldm(2) = 1.1985981308411213 celldm(3) = 1.4214593817397558 celldm(4) = -0.1095608305074875 celldm(5) = -0.0057595546879964 celldm(6) = -0.1962884313875437 nat = 20 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 646.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.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 automatic 4 4 3 0 0 0