mirror of https://gitlab.com/QEF/q-e.git
28 lines
616 B
Plaintext
28 lines
616 B
Plaintext
&control
|
|
calculation='scf'
|
|
restart_mode='from_scratch',
|
|
prefix='Ag'
|
|
pseudo_dir = '/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/'
|
|
outdir='/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/'
|
|
/
|
|
&system
|
|
ibrav = 2,
|
|
celldm(1) = 7.72,
|
|
nat = 1,
|
|
ntyp = 1,
|
|
ecutwfc = 40.0,
|
|
ecutrho = 320.0,
|
|
occupations = 'smearing',
|
|
smearing = 'mv',
|
|
degauss = 0.02
|
|
/
|
|
&electrons
|
|
conv_thr = 1.0d-10
|
|
/
|
|
ATOMIC_SPECIES
|
|
Ag 107.8682 Ag.pbe-dn-rrkjus_psl.0.1.UPF
|
|
ATOMIC_POSITIONS {alat}
|
|
Ag 0.0000000 0.0000000 0.0000000
|
|
K_POINTS {automatic}
|
|
4 4 4 1 1 1
|