PSlibrary

Ready-to-use pseudopotentials from the PSlibrary.

The naming convention can be found here.

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
No

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 July 19, 2019)