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
|
&CONTROL
calculation = "scf",
pseudo_dir = "/home/giannozz/espresso/pseudo",
outdir = "/home/giannozz/tmp",
/
&SYSTEM
ibrav = 6,
celldm(1) = 5.4235090117D0,
celldm(3) = 6.3639610306789276D0,
nat = 4,
ntyp = 1,
ecutwfc = 15.D0,
occupations = "smearing",
smearing = "m-v",
degauss = 0.05D0,
nr3 = 144,
/
&ELECTRONS
conv_thr = 1.D-10,
mixing_beta = 0.7D0,
/
ATOMIC_SPECIES
Al 1.0 Al.pbe-rrkj.UPF
ATOMIC_POSITIONS
Al 0.00000000 0.00000000 4.2426406871192848
Al 0.50000000 0.50000000 3.5355339059327378
Al 0.00000000 0.00000000 2.8284271247461898
Al 0.50000000 0.50000000 2.1213203435596428
K_POINTS {automatic}
3 3 1 1 1 0
|
