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
|
&CONTROL
calculation = "scf",
prefix = "CO2",
pseudo_dir = "/home/pietro/espresso-svn/pseudo",
outdir = "/home/pietro/espresso-svn/tempdir",
/
&SYSTEM
ibrav = 1,
celldm(1) =14.0,
nat = 3,
ntyp = 2,
ecutwfc = 80.D0, !better 120
/
&ELECTRONS
conv_thr = 1.D-8,
mixing_beta = 0.7,
/
&IONS
/
ATOMIC_SPECIES
C 12.010 C.pbe-hgh.UPF
O 15.999 O.pbe-hgh.UPF
ATOMIC_POSITIONS (angstrom)
C 3.000042068 3.000042068 3.544613556
O 3.835408973 3.835408973 3.543705292
O 2.164548959 2.164548959 3.543681153
K_POINTS (automatic)
1 1 1 0 0 0
|
