GGA Pseudopotential Database

This page contains links to pseudopotentials which were obtained from Abinit's pseudo database. We provide the input file used to generate the pseudopotentials (with the Atom program in the Siesta distribution), and the psf file that can be used directly by Siesta.

Those pseudopotentials without explicit core corrections are nevertheless generated with a very small pseudo-core charge density, to regularize their behavior near the origin when using a GGA functional. See the Atom input file provided for each element and the Atom manual for details.

The Siesta team would like to thank the Abinit team for sharing their pseudopotentials with the community.

Use at your own risk. Neither the Siesta nor Abinit teams are responsible for the suitability of any pseudo for your particular problem. The Siesta team does not test the pseudos. Before their usage in real world challenges pseudopotentials and basis sets should be tested in very well-known situations.

Group 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
Period
1 1
H
2
He
2 3
Li
4
Be
5
B
6
C
7
N
8
O
9
F
10
Ne
3 11
Na
12
Mg
13
Al
14
Si
15
P
16
S
17
Cl
18
Ar
4 19
K
20
Ca
21
Sc
22
Ti
23
V
24
Cr
25
Mn
26
Fe
27
Co
28
Ni
29
Cu
30
Zn
31
Ga
32
Ge
33
As
34
Se
35
Br
36
Kr
5 37
Rb
38
Sr
39
Y
40
Zr
41
Nb
42
Mo
43
Tc
44
Ru
45
Rh
46
Pd
47
Ag
48
Cd
49
In
50
Sn
51
Sb
52
Te
53
I
54
Xe
6 55
Cs
56
Ba
57-70
*
71
Lu
72
Hf
73
Ta
74
W
75
Re
76
Os
77
Ir
78
Pt
79
Au
80
Hg
81
Tl
82
Pb
83
Bi
84
Po
85
At
86
Rn
7 87
Fr
88
Ra
89-102
**
103
Lr
104
Rf
105
Db
106
Sg
107
Bh
108
Hs
109
Mt
110
Uun
111
Uuu
112
Uub
113
UUt
114
Uuq
115
Uup
116
Uuh
117
Uus
118
Uuo
Lanthanides 57
La
58
Ce
59
Pr
60
Nd
61
Pm
62
Sm
63
Eu
64
Gd
65
Tb
66
Dy
67
Ho
68
Er
69
Tm
70
Yb
Actinides 89
Ac
90
Th
91
Pa
92
U
93
Np
94
Pu
95
Am
96
Cm
97
Bk
98
Cf
99
Es
100
Fm
101
Md
102
No

Legend:

Ghost states due to different definition of local pseudopotential. SIESTA can't use ABINIT's pseudo.
SIESTA 2.0.1 internal subroutines can't handle this element (independent of the pseudo used!)
The cutoff radii of the KB projectors are very long, but SIESTA can use this pseudo.
The cutoff radius of the neutral atom potential is very long, but SIESTA can use this pseudo.
Pseudopotentials with and without core electrons promoted to the valence (semicore) available. SIESTA can use these pseudos.
No corresponding pseudo in ABINIT's database.