! Pwscf input file created with ciftopw.py ! Compound: Zr3Co &control calculation = 'scf' prefix = 'Zr3Co' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.6981901319158865 celldm(2) = 1.0000000000000000 celldm(3) = 1.5809260625396198 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8331821355164060 nat = 8 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 9 9 3 0 0 0