! Pwscf input file created with ciftopw.py ! Compound: Mg2Cu &control calculation = 'scf' prefix = 'Mg2Cu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.2559137446109148 celldm(2) = 0.9322838846161653 celldm(3) = 0.5150709330333438 celldm(4) = 0.1399973501102284 celldm(5) = 0.3845536596366111 celldm(6) = 0.8601753188726942 nat = 12 ntyp = 2 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 6 6 6 0 0 0