mirror of https://gitlab.com/QEF/q-e.git
36 lines
827 B
Plaintext
36 lines
827 B
Plaintext
&control
|
|
calculation = 'scf'
|
|
restart_mode = 'from_scratch',
|
|
prefix = 'bn'
|
|
pseudo_dir = '../../pseudo/'
|
|
outdir = './'
|
|
verbosity = 'high'
|
|
tstress = .true.
|
|
tprnfor = .true.
|
|
/
|
|
&system
|
|
ibrav = 4,
|
|
celldm(1) = 4.7419,
|
|
celldm(3) = 4.3,
|
|
nat = 2,
|
|
ntyp = 2,
|
|
ecutwfc = 30.0
|
|
ecutrho = 240.0
|
|
lda_plus_u = .true.,
|
|
lda_plus_u_kind = 0,
|
|
U_projection_type = 'atomic',
|
|
Hubbard_U(1) = 2.0
|
|
/
|
|
&electrons
|
|
conv_thr = 1.d-14
|
|
mixing_beta = 0.7
|
|
/
|
|
ATOMIC_SPECIES
|
|
N 14.00674 N.pbe-n-kjpaw_psl.1.0.0.UPF
|
|
B 10.81 B.pbe-n-kjpaw_psl.1.0.0.UPF
|
|
ATOMIC_POSITIONS {alat}
|
|
N 0.000000000 -0.288675135 0.000000000
|
|
B 0.000000000 0.288675135 0.000000000
|
|
K_POINTS {automatic}
|
|
4 4 1 0 0 0
|