! Pwscf input file created with ciftopw.py ! Compound: VCrMoO7 &control calculation = 'bands' prefix = 'VCrMoO7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.4450824589996998 celldm(2) = 1.1908164926817797 celldm(3) = 1.4229370578763594 celldm(4) = -0.1078258419861475 celldm(5) = 0.0022689260808400 celldm(6) = -0.2080824066122496 nat = 20 ntyp = 4 ecutwfc = 80.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF 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 V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 227 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48000000 0.00000000 1.0 0.00000000 -0.46000000 -0.00000000 1.0 0.00000000 -0.44000000 -0.00000000 1.0 0.00000000 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