! Pwscf input file created with ciftopw.py ! Compound: In2Co &control calculation = 'scf' prefix = 'In2Co' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.0590206819851140 celldm(2) = 0.9226652969959102 celldm(3) = 0.5346292969030126 celldm(4) = 0.1390069042014844 celldm(5) = 0.4063724503534683 celldm(6) = 0.8483481335380063 nat = 12 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 6 6 6 0 0 0