mirror of https://gitlab.com/QEF/q-e.git
44 lines
970 B
Plaintext
44 lines
970 B
Plaintext
&control
|
|
calculation = 'scf'
|
|
restart_mode='from_scratch',
|
|
prefix='water_vdw',
|
|
tstress = .true.
|
|
tprnfor = .true.
|
|
pseudo_dir = '/u/cm/degironc/QE/espresso/pseudo/',
|
|
outdir='/u/cm/degironc/tmp/'
|
|
verbosity = 'high'
|
|
/
|
|
|
|
&system
|
|
ibrav = 8
|
|
celldm(1) = 15
|
|
celldm(2) = 0.954545454545455
|
|
celldm(3) = 1.22727272727273
|
|
nat = 6
|
|
ntyp = 2
|
|
occupations = 'fixed'
|
|
ecutwfc = 30.0
|
|
ecutrho = 180.0
|
|
input_dft = 'vdW-DF'
|
|
/
|
|
|
|
&electrons
|
|
conv_thr = 1.0d-8
|
|
/
|
|
|
|
|
|
ATOMIC_SPECIES
|
|
O 15.9994 O.pbe-rrkjus.UPF
|
|
H 1.00794 H.pbe-rrkjus.UPF
|
|
|
|
ATOMIC_POSITIONS {angstrom}
|
|
O -0.000000 0.013129 -0.057535
|
|
H -0.000000 0.779069 -0.656064
|
|
H 0.000000 0.389646 0.845802
|
|
O 0.000000 0.887109 2.818248
|
|
H -0.774530 0.521469 3.280767
|
|
H 0.774530 0.521469 3.280767
|
|
|
|
K_POINTS gamma
|
|
|