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.

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.

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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