! Pwscf input file created with ciftopw.py ! Compound: V2Cu2O7 &control calculation = 'scf' prefix = 'V2Cu2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.6136030238396994 celldm(2) = 1.1446739920979698 celldm(3) = 1.8481316218819412 celldm(4) = -0.1698655165571884 celldm(5) = -0.1262509102205191 celldm(6) = -0.1253678648241306 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-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.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 automatic 6 5 3 0 0 0