&control calculation='scf', prefix='mgb2', pseudo_dir = '/home/lambert/espresso-4.2.1/pseudo/', outdir='./tmp', tprnfor = .true., tstress = .true., etot_conv_thr = 1.0d-5 forc_conv_thr = 1.0d-4 wf_collect=.true. verbosity='high' / &system ibrav = 4, celldm(1) = 5.8260252227888, celldm(3) = 1.1420694129095, nat= 3, ntyp = 2, ecutwfc = 60.0 smearing = 'mp' occupations = 'smearing' degauss = 0.02 / &electrons diagonalization = 'david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-9 / ATOMIC_SPECIES Mg 24.305 Mg.pz-n-vbc.UPF B 10.811 B.pz-vbc.UPF ATOMIC_POSITIONS crystal Mg 0.000000000 0.000000000 0.000000000 B 0.333333333 0.666666667 0.500000000 B 0.666666667 0.333333333 0.500000000 K_POINTS AUTOMATIC 10 10 10 0 0 0