! 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) = 10.3194284656497874 celldm(2) = 1.0000000000000000 celldm(3) = 0.9215854389512032 celldm(4) = 0.1990094744615607 celldm(5) = 0.1990094744615607 celldm(6) = -0.1942067713713661 nat = 11 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 316 0.00000000 0.00000000 0.00000000 1.0 0.01073559 0.01073559 0.00196895 1.0 0.02147118 0.02147118 0.00393790 1.0 0.03220677 0.03220677 0.00590686 1.0 0.04294236 0.04294236 0.00787581 1.0 0.05367794 0.05367794 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