! Pwscf input file created with ciftopw.py ! Compound: V2Zn2O7 &control calculation = 'bands' prefix = 'V2Zn2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5531358709157548 celldm(2) = 1.0000000000000000 celldm(3) = 1.8082258458846232 celldm(4) = 0.2423724242550842 celldm(5) = 0.2423724242550842 celldm(6) = -0.1151588054287204 nat = 22 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 Zn 65.4090 Zn.rel-pbe-dn-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 271 0.00000000 0.00000000 0.00000000 1.0 0.01149658 0.01149658 0.00503854 1.0 0.02299316 0.02299316 0.01007708 1.0 0.03448974 0.03448974 0.01511561 1.0 0.04598632 0.04598632 0.02015415 1.0 0.05748290 0.05748290 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