mirror of https://gitlab.com/QEF/q-e.git
30 lines
703 B
Plaintext
30 lines
703 B
Plaintext
&control
|
|
calculation = 'scf'
|
|
prefix = 'diam'
|
|
restart_mode = 'from_scratch'
|
|
pseudo_dir = '/group2/jmlim/program/qe-dev-dvscf/pseudo/'
|
|
outdir = '/group2/jmlim/program/qe-dev-dvscf/tempdir/'
|
|
tprnfor = .true.
|
|
tstress = .true.
|
|
/
|
|
&system
|
|
ibrav = 2
|
|
celldm(1) = 6.64
|
|
nat = 2
|
|
ntyp = 1
|
|
ecutwfc = 60
|
|
occupations = 'fixed'
|
|
/
|
|
&electrons
|
|
diagonalization = 'david'
|
|
mixing_beta = 0.7
|
|
conv_thr = 1.0d-12
|
|
/
|
|
ATOMIC_SPECIES
|
|
C 12.01078 C.UPF
|
|
ATOMIC_POSITIONS alat
|
|
C 0.00 0.00 0.00
|
|
C 0.25 0.25 0.25
|
|
K_POINTS automatic
|
|
6 6 6 0 0 0
|