Pseudopotentials

Here you can download some pseudopotentials I've generated for Quantum-ESPRESSO and QE-GIPAW.
Important: always test them on simple systems before doing any serious calculation!

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
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
103
Lr
104
Rf



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

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

Nomenclature

  • pz, blyp, pw91, pbe: XC functional
  • tm: norm-conserving, Martins Trouillier method
  • rrkj: norm-conseriving, RRKJ method
  • rrkjus: ultrasoft, RRJK method
  • paw: PAW
  • gipaw: with GIPAW reconstruction
  • semi: with semicore orbitals
  • dc: generated with ld1.x by Davide Ceresoli; xy by Xue Yong
  • nh: generated with Nathalie Holzwarth's atompaw

If quantum-Espresso issues an error while reading GIPAW pseudopotentials, edit the UPF file, search for the PP_PAW_FORMAT_VERSION and PP_GIPAW_FORMAT_VERSION and change the content from '0.1' to '1.0'.

Other sources of pseudopotentials


1. Hydrogen

H.pbe-tm-gipaw.UPF H.pbe-tm-new-gipaw-dc.UPF H.pbe-rrkjus-gipaw-dc.UPF H.pbe-rrkjus-gipaw-0.6-dc.UPF

3. Lithium

Li.pbe-tm-gipaw-dc.UPF Li.pbe-paw-gipaw-nh.UPF

5. Boron

B.pbe-tm-gipaw.UPF B.pbe-tm-new-gipaw-dc.UPF B.pbe-rrkjus-gipaw-dc.UPF

6. Carbon

C.pbe-tm-gipaw.UPF C.pbe-tm-new-gipaw-dc.UPF C.pbe-rrkjus-gipaw-dc.UPF

7. Nitrogen

N.pbe-tm-gipaw.UPF N.pbe-tm-new-gipaw-dc.UPF N.pbe-rrkjus-gipaw-dc.UPF

8. Oxygen

O.pbe-tm-gipaw.UPF O.pbe-tm-new-gipaw-dc.UPF O.pbe-rrkjus-gipaw-dc.UPF O.pbe-paw-smallrc-gipaw-nh.UPF O.pbe-paw-largerc-gipaw-nh.UPF

9. Fluorine

F.pbe-tm-new-gipaw-dc.UPF F.pbe-rrkjus-gipaw-dc.UPF

11. Sodium

Na.blyp-mt-dc.UPF Na.pw91-mt-dc.UPF Na.pz-tm-gipaw-dc.UPF Na.pbe-tm-gipaw-dc.UPF

12. Magnesium

Mg.pbe-tm-gipaw-dc.UPF

13. Aluminum

Al.pbe-tm-gipaw-dc.UPF

14. Silicon

Si.pbe-tm-gipaw.UPF Si.pbe-tm-new-gipaw-dc.UPF

15. Phosphorus

P.pbe-tm-gipaw.UPF P.pbe-tm-new-gipaw-dc.UPF P.pbe-paw-gipaw-nh.UPF

16. Sulphur

S.pbe-tm-gipaw.UPF (WARNING: this pseudo has been reported to yield strange results at high cutoff)
ċ
Al.pbe-tm-gipaw-dc.UPF
(732k)
Davide Ceresoli,
Dec 23, 2011, 4:48 AM
ċ
As.pbe-tm-semi-gipaw-dc.UPF
(868k)
Davide Ceresoli,
Sep 22, 2013, 1:03 AM
ċ
B.pbe-rrkjus-gipaw-dc.UPF
(412k)
Davide Ceresoli,
Dec 23, 2011, 4:30 AM
ċ
B.pbe-tm-gipaw.UPF
(355k)
Davide Ceresoli,
Dec 23, 2011, 4:30 AM
ċ
B.pbe-tm-new-gipaw-dc.UPF
(530k)
Davide Ceresoli,
Dec 23, 2011, 4:30 AM
ċ
Ba.pbe-tm-gipaw-dc.UPF
(1085k)
Davide Ceresoli,
Dec 23, 2011, 5:14 AM
ċ
Ba.pz-tm-dc.UPF
(115k)
Davide Ceresoli,
Dec 23, 2011, 5:14 AM
ċ
Bi.pz-mt-dc.UPF
(118k)
Davide Ceresoli,
Dec 23, 2011, 5:19 AM
ċ
C.pbe-rrkjus-gipaw-dc.UPF
(418k)
Davide Ceresoli,
Dec 23, 2011, 4:32 AM
ċ
C.pbe-tm-gipaw.UPF
(360k)
Davide Ceresoli,
Dec 23, 2011, 4:32 AM
ċ
C.pbe-tm-new-gipaw-dc.UPF
(537k)
Davide Ceresoli,
Dec 23, 2011, 4:32 AM
ċ
Ca.pbe-tm-new-dc.UPF
(752k)
Davide Ceresoli,
Dec 23, 2011, 5:00 AM
ċ
Cl.blyp-tm-dc.UPF
(30k)
Davide Ceresoli,
Dec 23, 2011, 4:53 AM
ċ
Cl.pbe-tm-gipaw.UPF
(513k)
Davide Ceresoli,
Dec 23, 2011, 4:52 AM
ċ
Cl.pw91-tm-dc.UPF
(30k)
Davide Ceresoli,
Dec 23, 2011, 4:53 AM
ċ
Cl.pz-tm-dc.UPF
(125k)
Davide Ceresoli,
Dec 23, 2011, 4:53 AM
ċ
Co.pbe-paw-gipaw-nh.UPF
(3959k)
Davide Ceresoli,
Dec 23, 2011, 5:00 AM
ċ
Co.pbe-tm-gipaw-dc.UPF
(643k)
Davide Ceresoli,
Dec 23, 2011, 5:01 AM
ċ
Co.pz-tm-gipaw-dc.UPF
(643k)
Davide Ceresoli,
Dec 23, 2011, 5:00 AM
ċ
Cu.pbe-tm-new-gipaw.UPF
(922k)
Davide Ceresoli,
Dec 23, 2011, 5:06 AM
ċ
Er.pz-tm-dc.UPF
(363k)
Davide Ceresoli,
Dec 23, 2011, 5:23 AM
ċ
Eu.pbe-tm-dc.UPF
(720k)
Davide Ceresoli,
Dec 23, 2011, 5:23 AM
ċ
F.pbe-rrkjus-gipaw-dc.UPF
(430k)
Davide Ceresoli,
Dec 23, 2011, 4:35 AM
ċ
F.pbe-tm-new-gipaw-dc.UPF
(552k)
Davide Ceresoli,
Dec 23, 2011, 4:35 AM
ċ
Fe.pbe-paw-gipaw-nh.UPF
(3959k)
Davide Ceresoli,
Dec 23, 2011, 5:01 AM
ċ
Fe.pbe-tm-gipaw-dc.UPF
(642k)
Davide Ceresoli,
Dec 23, 2011, 5:01 AM
ċ
Fe.pz-tm-gipaw-dc.UPF
(642k)
Davide Ceresoli,
Dec 23, 2011, 5:01 AM
ċ
Ga.pbe-tm-semi-gipaw-dc.UPF
(865k)
Davide Ceresoli,
Sep 22, 2013, 1:04 AM
ċ
Ge.pbe-tm-semi-gipaw-dc.UPF
(867k)
Davide Ceresoli,
Sep 22, 2013, 1:04 AM
ċ
H.pbe-rrkjus-gipaw-0.6-dc.UPF
(179k)
Davide Ceresoli,
Dec 22, 2011, 6:55 AM
ċ
H.pbe-rrkjus-gipaw-dc.UPF
(180k)
Davide Ceresoli,
Dec 22, 2011, 6:55 AM
ċ
H.pbe-tm-gipaw.UPF
(194k)
Davide Ceresoli,
Dec 22, 2011, 6:54 AM
ċ
H.pbe-tm-new-gipaw-dc.UPF
(287k)
Davide Ceresoli,
Dec 22, 2011, 6:55 AM
ċ
Hf.pbe-tm-semi-gipaw-dc.UPF
(1256k)
Davide Ceresoli,
Oct 5, 2013, 8:41 AM
ċ
Hf.pz-tm-semi-dc.UPF
(267k)
Davide Ceresoli,
Dec 23, 2011, 5:14 AM
ċ
K.pbe-tm-semi-gipaw-xy.UPF
(749k)
Davide Ceresoli,
Sep 22, 2013, 1:23 AM
ċ
Li.pbe-paw-gipaw-nh.UPF
(1513k)
Davide Ceresoli,
Dec 23, 2011, 2:53 AM
ċ
Li.pbe-tm-gipaw-dc.UPF
(538k)
Davide Ceresoli,
Dec 23, 2011, 4:30 AM
ċ
Mg.pbe-tm-gipaw-dc.UPF
(757k)
Davide Ceresoli,
Dec 23, 2011, 4:48 AM
ċ
Mn.pbe-rrkj-semi-gipaw-dc.UPF
(572k)
Davide Ceresoli,
Nov 12, 2014, 4:23 AM
ċ
Mn.pbe-sp-van_mit-gipaw.UPF
(848k)
Davide Ceresoli,
Nov 12, 2014, 4:23 AM
ċ
Mo.pbe-paw-nh.UPF
(4133k)
Davide Ceresoli,
Dec 23, 2011, 5:19 AM
ċ
Mo.pz-paw-nh.UPF
(4133k)
Davide Ceresoli,
Dec 23, 2011, 5:19 AM
ċ
N.pbe-rrkjus-gipaw-dc.UPF
(423k)
Davide Ceresoli,
Dec 23, 2011, 4:33 AM
ċ
N.pbe-tm-gipaw.UPF
(364k)
Davide Ceresoli,
Dec 23, 2011, 4:33 AM
ċ
N.pbe-tm-new-gipaw-dc.UPF
(543k)
Davide Ceresoli,
Dec 23, 2011, 4:33 AM
ċ
Na.blyp-mt-dc.UPF
(132k)
Davide Ceresoli,
Dec 23, 2011, 4:46 AM
ċ
Na.pbe-tm-gipaw-dc.UPF
(645k)
Davide Ceresoli,
Dec 23, 2011, 4:46 AM
ċ
Na.pw91-mt-dc.UPF
(135k)
Davide Ceresoli,
Dec 23, 2011, 4:46 AM
ċ
Na.pz-tm-gipaw-dc.UPF
(645k)
Davide Ceresoli,
Dec 23, 2011, 4:46 AM
ċ
Nb.pbe-mt-semi-dc.UPF
(263k)
Davide Ceresoli,
Dec 23, 2011, 5:11 AM
ċ
Ni.pbe-tm-gipaw-dc.UPF
(644k)
Davide Ceresoli,
Dec 23, 2011, 5:01 AM
ċ
Ni.pz-tm-gipaw-dc.UPF
(644k)
Davide Ceresoli,
Dec 23, 2011, 5:01 AM
ċ
O.pbe-paw-largerc-gipaw-nh.UPF
(2153k)
Davide Ceresoli,
Dec 23, 2011, 4:34 AM
ċ
O.pbe-paw-smallrc-gipaw-nh.UPF
(1164k)
Davide Ceresoli,
Dec 23, 2011, 4:34 AM
ċ
O.pbe-rrkjus-gipaw-dc.UPF
(427k)
Davide Ceresoli,
Dec 23, 2011, 4:34 AM
ċ
O.pbe-tm-gipaw.UPF
(367k)
Davide Ceresoli,
Dec 23, 2011, 4:34 AM
ċ
O.pbe-tm-new-gipaw-dc.UPF
(547k)
Davide Ceresoli,
Dec 23, 2011, 4:34 AM
ċ
P.pbe-paw-gipaw-nh.UPF
(2153k)
Davide Ceresoli,
Dec 23, 2011, 4:50 AM
ċ
P.pbe-tm-gipaw.UPF
(553k)
Davide Ceresoli,
Dec 23, 2011, 4:50 AM
ċ
P.pbe-tm-new-gipaw-dc.UPF
(738k)
Davide Ceresoli,
Dec 23, 2011, 4:50 AM
ċ
Pb.pbe-tm-gipaw-dc.UPF
(1328k)
Davide Ceresoli,
Sep 22, 2013, 1:24 AM
ċ
S.pbe-tm-gipaw-new-dc.UPF
(769k)
Davide Ceresoli,
Sep 5, 2013, 2:34 AM
ċ
S.pbe-tm-gipaw.UPF
(576k)
Davide Ceresoli,
Dec 23, 2011, 4:51 AM
ċ
Se.pbe-tm-semi-gipaw-dc.UPF
(870k)
Davide Ceresoli,
Sep 22, 2013, 1:05 AM
ċ
Si.pbe-tm-gipaw.UPF
(550k)
Davide Ceresoli,
Dec 23, 2011, 4:49 AM
ċ
Si.pbe-tm-new-gipaw-dc.UPF
(735k)
Davide Ceresoli,
Dec 23, 2011, 4:50 AM
ċ
Ti.pbe-tm-gipaw-semi-dc.UPF
(845k)
Davide Ceresoli,
Apr 4, 2018, 1:26 AM
ċ
U.pbe-tm-gipaw-dc.UPF
(1031k)
Davide Ceresoli,
Dec 23, 2011, 5:25 AM
ċ
Zn.pbe-tm-semi-gipaw-dc.UPF
(862k)
Davide Ceresoli,
Sep 22, 2013, 1:05 AM
ċ
Zr.pbe-tm-semi-gipaw-dc.UPF
(970k)
Davide Ceresoli,
Oct 5, 2013, 8:40 AM
ċ
Zr.pz-tm-semi-dc.UPF
(211k)
Davide Ceresoli,
Dec 23, 2011, 5:11 AM