1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
|
&control
calculation='scf',
restart_mode='from_scratch',
prefix='LiCoO2'
pseudo_dir = '/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/',
outdir='/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/'
/
&system
ibrav = 5,
celldm(1) = 9.3705,
celldm(4) = 0.83874,
nat = 4,
ntyp = 3,
ecutwfc = 40.0
ecutrho = 320.0
lda_plus_u = .true.,
lda_plus_u_kind = 0,
U_projection_type = 'atomic',
Hubbard_U(1) = 3.0
/
&electrons
conv_thr = 1.d-13
mixing_beta = 0.7
/
ATOMIC_SPECIES
Co 58.933194 Co.pbesol-spn-rrkjus_psl.0.3.1.UPF
O 15.999 O.pbesol-n-rrkjus_psl.0.1.UPF
Li 6.94 Li.pbesol-s-rrkjus_psl.0.2.1.UPF
ATOMIC_POSITIONS {crystal}
Co 0.0000000000 0.0000000000 0.0000000000
O 0.2604885000 0.2604885000 0.2604885000
O 0.7395115000 0.7395115000 0.7395115000
Li 0.5000000000 0.5000000000 0.5000000000
K_POINTS {automatic}
4 4 4 0 0 0
|
