&control calculation='scf', restart_mode='from_scratch', prefix='ni+co', pseudo_dir = '/home/pietro/espresso-svn/pseudo', outdir='/home/pietro/espresso-svn/tempdir' tefield=.true., dipfield=.true., / &system nat=5, ntyp=3, ibrav=0, celldm(1)=4.70366666, ecutwfc = 30.0 occupations='smearing', smearing='m-v', degauss=0.03 edir=3, emaxpos=0.55, eopreg=0.06, eamp=0, / &electrons mixing_beta = 0.3 conv_thr = 1.0d-6 / ATOMIC_SPECIES C 1.0 C.pbe-rrkjus.UPF O 1.0 O.pbe-rrkjus.UPF Ni 1.0 Ni.pbe-nd-rrkjus.UPF CELL_PARAMETERS 1.00000000 0.00000000 0.00000000 0.00000000 1.41421356 0.00000000 0.00000000 0.00000000 9.10000001 ATOMIC_POSITIONS (alat) C -0.00364039 0.02119538 1.54673745 O -0.00634860 0.04192428 2.02021975 Ni 0.48527378 0.00197332 0.97713547 Ni -0.00049546 0.70236680 0.45417840 Ni 0.50000000 0.00000000 0.00000000 K_POINTS {gamma}