mirror of https://gitlab.com/QEF/q-e.git
42 lines
785 B
Plaintext
42 lines
785 B
Plaintext
&control
|
|
calculation = 'scf'
|
|
restart_mode='from_scratch',
|
|
prefix='Ar_vdw',
|
|
tstress = .true.
|
|
tprnfor = .true.
|
|
pseudo_dir = '/u/cm/degironc/QE/espresso/pseudo/',
|
|
outdir='/u/cm/degironc/tmp/'
|
|
verbosity = 'high'
|
|
forc_conv_thr = 1.0d-4
|
|
/
|
|
|
|
&system
|
|
ibrav = 8
|
|
celldm(1) = 19
|
|
celldm(2) = 1
|
|
celldm(3) = 1.47368421052632
|
|
nat = 2
|
|
ntyp = 1
|
|
occupations = 'fixed'
|
|
ecutwfc = 80.0
|
|
input_dft = 'vdW-DF'
|
|
/
|
|
|
|
&electrons
|
|
conv_thr = 1.0d-11
|
|
/
|
|
|
|
&ions
|
|
ion_dynamics = 'bfgs'
|
|
/
|
|
|
|
ATOMIC_SPECIES
|
|
Ar 36.00 Ar.pz-rrkj.UPF
|
|
|
|
ATOMIC_POSITIONS {angstrom}
|
|
Ar 0.000000 0.000000 0.000000
|
|
Ar 0.000000 0.000000 4.500000
|
|
|
|
K_POINTS gamma
|
|
|