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&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '/home/pietro/espresso-svn/pseudo/',
outdir='/home/pietro/espresso-svn/tempdir/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing',
smearing='mv',
degauss=0.02
nspin=2,
starting_magnetization(1)=0.8
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 Ni.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
8 8 8 0 0 0
|
