mirror of https://github.com/QMCPACK/qmcpack.git
55 lines
1.5 KiB
Plaintext
55 lines
1.5 KiB
Plaintext
&control
|
|
calculation = 'nscf'
|
|
restart_mode='from_scratch',
|
|
prefix='NiO-fcc',
|
|
tstress = .true.
|
|
tprnfor = .true.
|
|
pseudo_dir = 'pw_pseudo/',
|
|
outdir='./out',
|
|
/
|
|
&system
|
|
ibrav = 0,
|
|
celldm(1) = 7.8811,
|
|
nat = 4,
|
|
ntyp = 3,
|
|
ecutwfc = 400,
|
|
lda_plus_u = .true.,
|
|
Hubbard_U(2) = 6.5,
|
|
Hubbard_U(3) = 6.5,
|
|
occupations='smearing',
|
|
smearing='mv', degauss=0.002,
|
|
nspin=2,
|
|
starting_magnetization(2)= 1.0,
|
|
starting_magnetization(3)=-1.0,
|
|
nosym=.true.
|
|
noinv=.true.
|
|
/
|
|
&electrons
|
|
mixing_beta = 0.7
|
|
conv_thr = 1.0d-10
|
|
diagonalization = 'cg'
|
|
/
|
|
CELL_PARAMETERS
|
|
0.50 0.50 1.00
|
|
0.00 0.50 -0.50
|
|
0.50 0.00 -0.50
|
|
ATOMIC_SPECIES
|
|
O 1. O.ncpp
|
|
Ni 1. Ni.opt.upf
|
|
Ni1 1. Ni.opt.upf
|
|
ATOMIC_POSITIONS crystal
|
|
O 0.75 0.25 0.25
|
|
O 0.25 0.75 0.75
|
|
Ni 0.0 0.0 0.0
|
|
Ni1 0.5 0.5 0.5
|
|
K_POINTS {crystal}
|
|
8
|
|
0.00000000000000 -0.25000000000000 0.25000000000000 1.00000000000000
|
|
0.00000000000000 0.00000000000000 0.00000000000000 1.00000000000000
|
|
0.00000000000000 0.25000000000000 -0.25000000000000 1.00000000000000
|
|
0.00000000000000 0.50000000000000 0.50000000000000 1.00000000000000
|
|
0.50000000000000 -0.25000000000000 -0.25000000000000 1.00000000000000
|
|
0.50000000000000 0.00000000000000 0.50000000000000 1.00000000000000
|
|
0.50000000000000 0.25000000000000 0.25000000000000 1.00000000000000
|
|
0.50000000000000 0.50000000000000 0.00000000000000 1.00000000000000
|