This repo collects some pseudopotentials I've generated for Quantum ESPRESSO and QE-GIPAW. Most of them are norm-conserving pseudos are require a very high plane wave cutoff.
Important: always test them on simple systems before doing any serious calculation!
| 1 H |
2 He |
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| 3 Li |
4 Be |
5 B |
6 C |
7 N |
8 O |
9 F |
10 Ne |
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| 11 Na |
12 Mg |
13 Al |
14 Si |
15 P |
16 S |
17 Cl |
18 Ar |
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| 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 |
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| 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 |
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| 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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File name breakdown:
- pz, blyp, pw91, pbe: XC functional
- tm: norm-conserving, Martins Trouillier method
- rrkj: norm-conseriving, RRKJ method
- rrkjus: ultrasoft, RRKJ method
- paw: PAW
- gipaw: with GIPAW reconstruction
- semi: with semicore orbitals
- nh: generated with Nathalie Holzwarth's atompaw