Pseudopotentials

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Octopus is capable of using different formats for the 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.

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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.

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Pseudopotential generators

In order to generate your own pseudopotentials we advice the use of the following programs

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Web-based generator

We have developed a web-based pseudopotential generator Octopus. It generates non-local, norm-conserving Troullier-Martins pseudopotentials in the psf format that was 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 contianing 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 outcome 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



Alkali metals Alkaline earth metals Lanthanides Actinides Transition metals
Poor metals Metalloids Nonmetals Halogens Noble gases
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