mirror of https://github.com/QMCPACK/qmcpack.git
33 lines
840 B
Plaintext
33 lines
840 B
Plaintext
&control
|
|
calculation = 'scf',
|
|
prefix = 'Mo',
|
|
tstress = .true.,
|
|
tprnfor = .true.,
|
|
pseudo_dir = './',
|
|
outdir = './out'
|
|
wf_collect = .true.,
|
|
/
|
|
&system
|
|
ibrav = 3,
|
|
celldm(1) = 5.952636864,
|
|
nat = 1,
|
|
ntyp = 1,
|
|
ecutwfc = 100.0,
|
|
starting_magnetization(1) = 0.0,
|
|
occupations = 'smearing',
|
|
smearing = 'mp',
|
|
degauss = .0005,
|
|
noncolin = .true.,
|
|
lspinorb = .true.,
|
|
/
|
|
&electrons
|
|
/
|
|
ATOMIC_SPECIES
|
|
Mo 95.95 Mo.ccECP.SOREP.upf
|
|
ATOMIC_POSITIONS crystal
|
|
Mo 0.00 0.00 0.00
|
|
K_POINTS crystal
|
|
2
|
|
0.00000000 0.00000000 0.00000000 0.50000000
|
|
0.50000000 0.00000000 0.00000000 0.50000000
|