mirror of https://github.com/QMCPACK/qmcpack.git
34 lines
865 B
Plaintext
34 lines
865 B
Plaintext
&control
|
|
calculation = 'nscf'
|
|
prefix='Gr',
|
|
pseudo_dir = './',
|
|
outdir='./out',
|
|
tprnfor=.true.,
|
|
tstress=.true.,
|
|
wf_collect = .true.,
|
|
/
|
|
&system
|
|
ibrav = 0,
|
|
nat = 2,
|
|
ntyp = 1,
|
|
ecutwfc = 10,
|
|
occupations='smearing', smearing='marzari-vanderbilt', degauss=0.001,
|
|
nosym=.true.
|
|
noinv=.true.
|
|
/
|
|
&electrons
|
|
conv_thr = 1.0d-11,
|
|
/
|
|
ATOMIC_SPECIES
|
|
C 12.01078 C.BFD.upf
|
|
CELL_PARAMETERS { bohr }
|
|
4.02781299 2.325608662 0.0000000000000000
|
|
4.02781299 -2.325608662 0.0000000000000000
|
|
0.0000000000000000 0.0000000 56.691779658
|
|
ATOMIC_POSITIONS crystal
|
|
C 0.234580802 0.085862533 0.5
|
|
C 0.900790279 -0.247242206 0.5
|
|
K_POINTS {crystal}
|
|
1
|
|
0.00000000000000 0.00000000000000 0.00000000000000 1.00000000000000
|