mirror of https://gitlab.com/QEF/q-e.git
32 lines
707 B
Plaintext
32 lines
707 B
Plaintext
&control
|
|
calculation = 'scf'
|
|
title = 'TDDFPT CH4 Test'
|
|
restart_mode='from_scratch',
|
|
pseudo_dir = './',
|
|
outdir='./out',
|
|
prefix='CH4'
|
|
/
|
|
&system
|
|
ibrav = 1,
|
|
celldm(1) = 30,
|
|
nat = 5,
|
|
ntyp = 2,
|
|
ecutwfc = 25
|
|
/
|
|
&electrons
|
|
diagonalization='david'
|
|
mixing_mode = 'plain'
|
|
mixing_beta = 0.7
|
|
conv_thr = 1.0d-10
|
|
/
|
|
ATOMIC_SPECIES
|
|
C 1.0 C.pz-vbc.UPF
|
|
H 1.0 H.pz-vbc.UPF
|
|
ATOMIC_POSITIONS {Angstrom}
|
|
C 0.000000000 0.000000000 0.000000000
|
|
H 0.642814093 0.642814093 0.642814093
|
|
H -0.642814093 -0.642814093 0.642814093
|
|
H 0.642814093 -0.642814093 -0.642814093
|
|
H -0.642814093 0.642814093 -0.642814093
|
|
K_POINTS {gamma}
|