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|
&control
calculation='scf'
restart_mode='from_scratch',
prefix='bn',
pseudo_dir = '/home/paulatto/espresso/pseudo/',
outdir='/home/paulatto/espresso/tempdir/'
wf_collect = .false.
/
&system
ibrav= 4, celldm(1) =4.7419, celldm(3) =4.3, nat= 2, ntyp= 2,
ecutwfc =55,
ecutrho =440,
occupations='fixed',
assume_isolated='2D',
/
&electrons
conv_thr = 1d-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
B 10.81 B.pbe-n-kjpaw_psl.0.1.UPF
N 14.00674 N.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS (alat)
B 0.000000000 0.288675135 0.000000000
N 0.000000000 -0.288675135 0.000000000
K_POINTS {automatic}
12 12 1 0 0 0
|
