! Pwscf input file created with ciftopw.py ! Compound: ZrVGe &control calculation = 'scf' prefix = 'ZrVGe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.5793056909106316 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8816188571197970 celldm(5) = -0.8816188571197970 celldm(6) = 0.7632377142395942 nat = 6 ntyp = 3 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 Ge 72.6400 Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zr 91.2240 Zr.rel-pbe-n-nc.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 7 7 10 0 0 0