Pseudopotentials

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Octopus is capable of using different formats for pseudopotentials (see Species for more information). We include in the distribution some LDA Troullier-Martins pseudopotentials for some common atoms, but it is likely that you will need other pseudopotentials.

Repositories on the web

These are places on the web that include pseudopotential files in a variety of formats. Note that not all formats are read by Octopus but many are.

Pseudopotential generators

In order to generate your own pseudopotentials, we advise the use of the following programs:

Web-based generator

We have developed a web-based pseudopotential generator for Octopus. It generates non-local, norm-conserving Troullier-Martins pseudopotentials in the psf format that is used by SIESTA. To use it, just click on the element you want in the periodic table below to generate the corresponding pseudopotential. The resulting ASCII file containing the pseudopotential should be saved with the extension .psf.

THIS IS NOT A PSEUDOPOTENTIAL DATABASE. Obviously you will use the generated pseudopotential at your own risk, and we do not feel responsible for any (bad) result that could come from the use of these files. We suppose that you are grown-up and understand that.


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
*
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
**
104
Rf
105
Db
106
Sg
107
Bh
108
Hs
109
Mt
110
Ds
111
Rg
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
71
Lu
** 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
103
Lr




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