! Pwscf input file created with ciftopw.py ! Compound: Ga2Os &control calculation = 'scf' prefix = 'Ga2Os' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3556877341498428 celldm(2) = 0.8277970566486011 celldm(3) = 0.7911069569325102 celldm(4) = 0.2375244926842526 celldm(5) = 0.5944848810065337 celldm(6) = 0.6398897780442240 nat = 6 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 270.00000000 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 Os 190.2300 Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 7 7 7 0 0 0