&control calculation='scf', restart_mode='restart', pseudo_dir = './', outdir='/tmp/work/elbuesta/Temporary/' prefix='bcc.co.mgo' tstress = .true. tprnfor = .true. / &system ibrav = 6, celldm(1) =5.32, celldm(3) = 19.52, nat= 24, ntyp= 3 ecutrho = 304.0 ecutwfc = 38.0, occupations='smearing', smearing='mp', degauss=0.01 nspin=2 starting_magnetization(1)=0.7, / &electrons electron_maxstep=200, mixing_mode='local-TF', diagonalization='david' conv_thr = 1.0e-6, mixing_beta = 0.1, / ATOMIC_SPECIES Co 58.93 Co.pbe-nd-rrkjus.UPF Mg 24.31 Mg.pbe-n-vbc.UPF O 15.99 O.pbe-rrkjus.UPF ATOMIC_POSITIONS (alat) Co 0.0 0.0 5.000 Co 0.5 0.5 5.500 Co 0.0 0.0 6.000 Co 0.5 0.5 6.500 Co 0.0 0.0 7.000 Co 0.5 0.5 7.500 Co 0.0 0.0 8.000 Co 0.5 0.5 8.500 O 0.5 0.5 9.270 Mg 0.0 0.0 9.270 O 0.0 0.0 10.02 Mg 0.5 0.5 10.02 O 0.5 0.5 10.77 Mg 0.0 0.0 10.77 O 0.0 0.0 11.52 Mg 0.5 0.5 11.52 O 0.5 0.5 12.27 Mg 0.0 0.0 12.27 O 0.0 0.0 13.02 Mg 0.5 0.5 13.02 O 0.5 0.5 13.77 Mg 0.0 0.0 13.77 O 0.0 0.0 14.52 Mg 0.5 0.5 14.52 K_POINTS (automatic) 6 6 1 0 0 0