Pseudopotentials

Ready-to-use pseudopotentials are available from the periodic table below. Choose the options you desire from the menus (pseudopotentials from PSlibrary are recommended), then press “Filter”. Elements for which at least a pseudopotential is available will appear in red. Click on the element entry and follow the link to access the pseudopotentials and a minimal description of their characteristics.

Standard Solid State Pseudopotentials (SSSP), a collection of the best verified pseudopotentials, maintained by THEOS and MARVEL, can be found, together with tests, on the Materials Cloud (materialscloud.org).

PAW datasets for rare earths can be found on the web page of VLab at University of Minnesota.

More information about pseudopotentials in general, the naming convention adopted for pseudopotential files, the Unified Pseudopotential Format , and on other pseudopotential databases, can be found via the links of the menu at the left.

Important Note: although most of these pseudopotentials were published or used with satisfactory results in published work, we cannot give any warranty whatsoever that they fit your actual needs.

(last updated April 7, 2016)

1
H
2
He
3
Li
4
Be
5
B
6
C
7
N
8
O
9
F
10
Ne
11
Na
12
Mg
13
Al
14
Si
15
P
16
S
17
Cl
18
Ar
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
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
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
87
Fr
88
Ra
89-102
**
103
Lr
104
Rf
105
Db
106
Sg
107
Bh
108
Hs
109
Mt
*
Lanthanoids
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
**
Actinoids
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
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