Pseudopotentials stored in POTCAR files are available for all elements in the periodic table from the VASP Portal. These are mostly Projector augmented wave (PAW) pseudopotentials.
All distributed pseudopotentials have been generated by G. Kresse. The PAW potentials have been created following the recipes discussed in [1], whereas the PAW method has been first suggested and used by Peter Blöchl [2]. Therefore, if you use any of the supplied PAW potentials, you should include these two references.
Except for the 1st-row elements, all PAW potentials are designed to work reliably and accurately at an energy cutoff of roughly 250 eV. This is a key aspect of making the calculation computationally cheap. The default energy cutoff is set by the ENMAX tag in the POTCAR file.
Why VASP recommends PAW potentials
Generally, the PAW potentials are more accurate than ultra-soft pseudopotentials (US-PP). There are two reasons for this: First, the radial cutoffs (core radii) are smaller than the radii used for US-PP. Second, the PAW potentials reconstruct the exact valence wavefunction with all nodes in the core region. Since the core radii of the PAW potentials are smaller, the required energy cutoffs and basis sets are also larger. If such high precision is not required, the older US-PP can be used in principle, but it is discouraged. This is because the energy cutoffs have not changed appreciably for C, N, and O. Thus, the increase in the basis-set size will usually be small so that calculations for compounds that include any of these elements are not more expensive with PAW than with US-PP. We also list old US-PP potentials here, but those files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. metaGGA)
We list all pseudopotentials available from the VASP Portal that are mostly optimized for the treatment of occupied states, and unoccupied states close to the Fermi level. We advise to use the latest set of potentials, potpaw.64 unless there is a specific reason to use another set.
Mind: You can also download the LDA & PBE, 5.2 & 5.4 (original univie release version) potential set from the portal. Those potentials are equivalent to the potpaw.52 and potpaw.54 sets, other than some TITLE strings and missing hash keys. Thus they are not listed explicitly here. Use them only if you need them if you need absolutely identical files.
|
Available pseudopotential sets
We list all pseudopotentials available from the VASP Portal for each potential set. They are split between those that are intendet for treatment of mostly occupied states, and those that are also optimized for the treatment of unoccupied states far above the Fermi level. The latter ones are the pseudopotential with an _GW suffix. We advise to use the latest set of potentials, potpaw.64 unless there is a specific reason to use another set.
potpaw.64 (latest)
Updated potentials with respect to the potpaw.54 set:
- Li_GW, He_GW: improved accuracy
- C_GW_new, N_GW_new, O_GW_new, F_GW_new: more balanced overall
- C_h, N_h O_h, F_h: improved accuracy for HF calculation (errors below 0.5 kcal)
- N_s_GW: improved accuracy
- Rn Rn_d_GW, Rn_sv_GW: mass updated to 220
- Ba_sv_GW, Cs_sv, Cs_sv_GW, Cu_sv_GW, Hf_sv_GW: improved accuracy/ ghoststate issues
- Dy, Er, Eu, Gd, Ho, Nd, Pm, Pr, Sm, Tb, Tm, Yb: lanthanides updated
Newly added potentials:
- H_GW_new, B_GW_new, B_h_GW, C_s_GW
- Dy_h, Er_h, Eu_h, Gd_h, Ho_h, Nd_h, Pm_h, Pr_h, Sm_h, Tb_h, Tm_h, Yb_h
For calculations involving mainly occupied states
ExpandList of LDA potentials
|
Potential name |
Number of valence electrons |
Valence electron configuration |
ENAMX [eV]
|
H |
1 |
1s1 |
250.0
|
H.25 |
0.25 |
1s0.25 |
250.0
|
H.33 |
0.33 |
1s0.33 |
250.0
|
H.42 |
0.42 |
1s0.42 |
250.0
|
H.5 |
0.5 |
1s0.5 |
250.0
|
H.58 |
0.58 |
1s0.58 |
250.0
|
H.66 |
0.66 |
1s0.66 |
250.0
|
H.75 |
0.75 |
1s0.75 |
250.0
|
H1.25 |
1.25 |
1s1.25 |
250.0
|
H1.33 |
1.33 |
1s1.33 |
250.0
|
H1.5 |
1.5 |
1s1.5 |
250.0
|
H1.66 |
1.66 |
1s1.66 |
250.0
|
H1.75 |
1.75 |
1s1.75 |
250.0
|
H_AE |
1 |
1s1 |
1000.0
|
H_h |
1 |
1s1 |
700.0
|
H_s |
1 |
1s1 |
200.0
|
He |
2 |
1s2 |
477.779
|
Li |
1 |
2s1 |
140.0
|
Li_sv |
3 |
1s2 2s1 |
498.387
|
Be |
2 |
2s1.9999 2p0.001 |
247.951
|
Be_sv |
4 |
1s2 2s1.9999 2p0.001 |
308.45
|
B |
3 |
2s2 2p1 |
318.762
|
B_h |
3 |
2s2 2p1 |
700.0
|
B_s |
3 |
2s2 2p1 |
269.251
|
C |
4 |
2s2 2p2 |
400.0
|
C_h |
4 |
2s2 2p2 |
742.464
|
C_s |
4 |
2s2 2p2 |
273.704
|
N |
5 |
2s2 2p3 |
400.0
|
N_h |
5 |
2s2 2p3 |
755.833
|
N_s |
5 |
2s2 2p3 |
279.424
|
O |
6 |
2s2 2p4 |
400.0
|
O_h |
6 |
2s2 2p4 |
765.442
|
O_s |
6 |
2s2 2p4 |
282.604
|
F |
7 |
2s2 2p5 |
400.0
|
F_h |
7 |
2s2 2p5 |
772.351
|
F_s |
7 |
2s2 2p5 |
289.647
|
Ne |
8 |
2s2 2p6 |
343.403
|
Na |
1 |
3s1 |
101.956
|
Na_pv |
7 |
2p6 3s1 |
259.494
|
Na_sv |
9 |
2s2 2p6 3s1 |
644.874
|
Mg |
2 |
3s1.999 3p0.001 |
200.0
|
Mg_pv |
8 |
2p6 3s2 |
403.538
|
Mg_sv |
10 |
2s2 2p6 3s2 |
473.54
|
Al |
3 |
3s2 3p1 |
240.957
|
Si |
4 |
3s2 3p2 |
245.704
|
P |
5 |
3s2 3p3 |
255.155
|
P_h |
5 |
3s2 3p3 |
390.903
|
S |
6 |
3s2 3p4 |
258.602
|
S_h |
6 |
3s2 3p4 |
402.84
|
Cl |
7 |
3s2 3p5 |
262.25
|
Cl_h |
7 |
3s2 3p5 |
409.272
|
Ar |
8 |
3s2 3p6 |
266.101
|
K_pv |
7 |
3p6 4s1 |
116.596
|
K_sv |
9 |
3s2 3p6 4s1 |
259.279
|
Ca_pv |
8 |
3p6 4s2 |
119.552
|
Ca_sv |
10 |
3s2 3p6 4s2 |
266.727
|
Sc |
3 |
3d2 4s1 |
155.006
|
Sc_sv |
11 |
3s2 3p6 3d2 4s1 |
222.7
|
Ti |
4 |
3d3 4s1 |
178.52
|
Ti_pv |
10 |
3p6 3d3 4s1 |
222.435
|
Ti_sv |
12 |
3s2 3p6 3d3 4s1 |
274.719
|
V |
5 |
3d4 4s1 |
192.706
|
V_pv |
11 |
3p6 3d4 4s1 |
263.722
|
V_sv |
13 |
3s2 3p6 3d4 4s1 |
263.722
|
Cr |
6 |
3d5 4s1 |
227.202
|
Cr_pv |
12 |
3p6 3d5 4s1 |
265.753
|
Cr_sv |
14 |
3s2 3p6 3d5 4s1 |
395.443
|
Mn |
7 |
3d6 4s1 |
269.944
|
Mn_pv |
13 |
3p6 3d6 4s1 |
269.944
|
Mn_sv |
15 |
3s2 3p6 3d6 4s1 |
387.112
|
Fe |
8 |
3d7 4s1 |
267.969
|
Fe_pv |
14 |
3p6 3d7 4s1 |
293.303
|
Fe_sv |
16 |
3s2 3p6 3d7 4s1 |
390.513
|
Co |
9 |
3d8 4s1 |
268.056
|
Co_pv |
15 |
3p6 3d8 4s1 |
270.871
|
Co_sv |
17 |
3s2 3p6 3d8 4s1 |
390.343
|
Ni |
10 |
3d9 4s1 |
269.618
|
Ni_pv |
16 |
3p6 3d9 4s1 |
367.726
|
Cu |
11 |
3d10 4s1 |
295.521
|
Cu_pv |
17 |
3p6 3d10 4s1 |
368.406
|
Zn |
12 |
3d10 4s2 |
276.847
|
Ga |
3 |
4s2 4p1 |
134.8
|
Ga_d |
13 |
3d10 4s2 4p1 |
282.829
|
Ga_h |
13 |
3d10 4s2 4p1 |
404.723
|
Ge |
4 |
4s2 4p2 |
173.969
|
Ge_d |
14 |
3d10 4s2 4p2 |
310.448
|
Ge_h |
14 |
3d10 4s2 4p2 |
410.604
|
As |
5 |
4s2 4p3 |
208.87
|
As_d |
15 |
3d10 4s2 4p3 |
288.762
|
Se |
6 |
4s2 4p4 |
211.602
|
Br |
7 |
4s2 4p5 |
216.224
|
Kr |
8 |
4s2 4p6 |
185.392
|
Rb_pv |
7 |
4p6 4d0.001 5s0.999 |
122.21
|
Rb_sv |
9 |
4s2 4p6 4d0.001 5s0.999 |
220.215
|
Sr_sv |
10 |
4s2 4p6 4d0.001 5s1.999 |
226.327
|
Y_sv |
11 |
4s2 4p6 4d2 5s1 |
202.554
|
Zr_sv |
12 |
4s2 4p6 4d3 5s1 |
230.037
|
Nb_pv |
11 |
4p6 4d4 5s1 |
207.263
|
Nb_sv |
13 |
4s2 4p6 4d4 5s1 |
293.304
|
Mo |
6 |
4d5 5s1 |
224.535
|
Mo_pv |
12 |
4p6 4d5 5s1 |
224.535
|
Mo_sv |
14 |
4s2 4p6 4d5 5s1 |
236.514
|
Tc |
7 |
4d6 5s1 |
228.636
|
Tc_pv |
13 |
4p6 4d6 5s1 |
263.345
|
Tc_sv |
15 |
4s2 4p6 4d6 5s1 |
318.479
|
Ru |
8 |
4d7 5s1 |
213.221
|
Ru_pv |
14 |
4p6 4d7 5s1 |
239.907
|
Ru_sv |
16 |
4s2 4p6 4d7 5s1 |
318.687
|
Rh |
9 |
4d8 5s1 |
228.926
|
Rh_pv |
15 |
4p6 4d8 5s1 |
247.321
|
Pd |
10 |
4d9 5s1 |
250.832
|
Pd_pv |
16 |
4p6 4d9 5s1 |
250.832
|
Ag |
11 |
4d10 5s1 |
249.752
|
Ag_pv |
17 |
4p6 4d10 5s1 |
297.68
|
Cd |
12 |
4d10 5s2 |
274.265
|
In |
3 |
5s2 5p1 |
96.062
|
In_d |
13 |
4d10 5s2 5p1 |
239.196
|
Sn |
4 |
5s2 5p2 |
103.318
|
Sn_d |
14 |
4d10 5s2 5p2 |
241.107
|
Sb |
5 |
5s2 5p3 |
172.301
|
Te |
6 |
5s2 5p4 |
175.144
|
I |
7 |
5s2 5p5 |
175.712
|
Xe |
8 |
5s2 5p6 |
153.021
|
Cs_sv |
9 |
5s2 5p6 6s1 |
220.727
|
Ba_sv |
10 |
5s2 5p6 5d0.001 6s1.999 |
186.981
|
La |
11 |
4f0.0001 5s2 5p6 5d0.9999 6s2 |
219.044
|
La_s |
9 |
4f0.0001 5p6 5d0.9999 6s2 |
136.594
|
Ce |
12 |
4f1 5s2 5p6 5d1 6s2 |
273.088
|
Ce_h |
12 |
4f1 5s2 5p6 5d1 6s2 |
299.927
|
Hf |
4 |
5d3 6s1 |
220.431
|
Hf_pv |
10 |
5p6 5d3 6s1 |
220.431
|
Hf_sv |
12 |
5s2 5p6 5d4 |
237.414
|
Ta |
5 |
5d4 6s1 |
223.759
|
Ta_pv |
11 |
5p6 5d4 6s1 |
223.759
|
W |
6 |
5d5 6s1 |
223.126
|
W_sv |
14 |
5s2 5p6 5d5 6s1 |
223.126
|
Re |
7 |
5d6 6s1 |
226.25
|
Re_pv |
13 |
5p6 5d6 6s1 |
226.25
|
Os |
8 |
5d7 6s1 |
228.023
|
Os_pv |
14 |
5p6 5d7 6s1 |
228.023
|
Ir |
9 |
5d8 6s1 |
210.837
|
Pt |
10 |
5d9 6s1 |
230.228
|
Pt_pv |
16 |
5p6 5d9 6s1 |
294.53
|
Au |
11 |
5d10 6s1 |
229.869
|
Hg |
12 |
5d10 6s2 |
233.142
|
Tl |
3 |
6s2 6p1 |
90.239
|
Tl_d |
13 |
5d10 6s2 6p1 |
237.001
|
Pb |
4 |
6s2 6p2 |
98.039
|
Pb_d |
14 |
5d10 6s2 6p2 |
237.817
|
Bi |
5 |
6s2 6p3 |
105.071
|
Bi_d |
15 |
5d10 6s2 6p3 |
242.856
|
Po |
6 |
6s2 6p4 |
159.801
|
Po_d |
16 |
5d10 6s2 6p4 |
264.606
|
At |
7 |
6s2 6p5 |
161.481
|
Rn |
8 |
6s2 6p6 |
151.461
|
Fr_sv |
9 |
6s2 6p6 7s1 |
214.489
|
Ra_sv |
10 |
6s2 6p6 7s2 |
237.216
|
Ac |
11 |
5f0.0001 6s2 6p6 6d0.9999 7s2 |
170.048
|
Th |
12 |
5f1 6s2 6p6 6d1 7s2 |
247.389
|
Th_s |
10 |
5f1 6p6 6d1 7s2 |
169.575
|
Pa |
13 |
5f1 6s2 6p6 6d2 7s2 |
252.31
|
Pa_s |
11 |
5f1 6p6 6d2 7s2 |
193.642
|
U |
14 |
5f2 6s2 6p6 6d2 7s2 |
252.603
|
U_s |
14 |
5f2 6s2 6p6 6d2 7s2 |
209.218
|
Np |
15 |
5f3 6s2 6p6 6d2 7s2 |
254.349
|
Np_s |
15 |
5f3 6s2 6p6 6d2 7s2 |
213.932
|
Pu |
16 |
5f4 6s2 6p6 6d2 7s2 |
254.436
|
Pu_s |
16 |
5f4 6s2 6p6 6d2 7s2 |
211.493
|
Am |
17 |
5f5 6s2 6p6 6d2 7s2 |
255.953
|
Cm |
18 |
5f6 6s2 6p6 6d2 7s2 |
258.027
|
ExpandList of PBE potentials
|
Potential name |
Number of valence electrons |
Valence electron configuration |
ENAMX [eV]
|
H |
1 |
1s1 |
250.0
|
H.25 |
0.25 |
1s0.25 |
250.0
|
H.33 |
0.33 |
1s0.33 |
250.0
|
H.42 |
0.42 |
1s0.42 |
250.0
|
H.5 |
0.5 |
1s0.5 |
250.0
|
H.58 |
0.58 |
1s0.58 |
250.0
|
H.66 |
0.66 |
1s0.66 |
250.0
|
H.75 |
0.75 |
1s0.75 |
250.0
|
H1.25 |
1.25 |
1s1.25 |
250.0
|
H1.33 |
1.33 |
1s1.33 |
250.0
|
H1.5 |
1.5 |
1s1.5 |
250.0
|
H1.66 |
1.66 |
1s1.66 |
250.0
|
H1.75 |
1.75 |
1s1.75 |
250.0
|
H_AE |
1 |
1s1 |
1000.0
|
H_h |
1 |
1s1 |
700.0
|
H_s |
1 |
1s1 |
200.0
|
He |
2 |
1s2 |
478.896
|
He_AE |
2 |
1s2 |
2135.871
|
Li |
1 |
2s1 |
140.0
|
Li_sv |
3 |
1s2 2s1 |
499.034
|
Be |
2 |
2s1.99 2p0.01 |
247.543
|
Be_sv |
4 |
1s2 2s1.99 2p0.01 |
308.768
|
B |
3 |
2s2 2p1 |
318.614
|
B_h |
3 |
2s2 2p1 |
700.0
|
B_s |
3 |
2s2 2p1 |
269.245
|
C |
4 |
2s2 2p2 |
400.0
|
C_h |
4 |
2s2 2p2 |
741.689
|
C_s |
4 |
2s2 2p2 |
273.911
|
N |
5 |
2s2 2p3 |
400.0
|
N_h |
5 |
2s2 2p3 |
755.582
|
N_s |
5 |
2s2 2p3 |
279.692
|
O |
6 |
2s2 2p4 |
400.0
|
O_h |
6 |
2s2 2p4 |
765.519
|
O_s |
6 |
2s2 2p4 |
282.853
|
F |
7 |
2s2 2p5 |
400.0
|
F_h |
7 |
2s2 2p5 |
772.626
|
F_s |
7 |
2s2 2p5 |
289.837
|
Ne |
8 |
2s2 2p6 |
343.606
|
Na |
1 |
3s1 |
101.968
|
Na_pv |
7 |
2p6 3s1 |
259.561
|
Na_sv |
9 |
2s2 2p6 3s1 |
645.64
|
Mg |
2 |
3s2 |
200.0
|
Mg_pv |
8 |
2p6 3s2 |
403.929
|
Mg_sv |
10 |
2s2 2p6 3s2 |
495.223
|
Al |
3 |
3s2 3p1 |
240.3
|
Si |
4 |
3s2 3p2 |
245.345
|
P |
5 |
3s2 3p3 |
255.04
|
P_h |
5 |
3s2 3p3 |
390.202
|
S |
6 |
3s2 3p4 |
258.689
|
S_h |
6 |
3s2 3p4 |
402.436
|
Cl |
7 |
3s2 3p5 |
262.472
|
Cl_h |
7 |
3s2 3p5 |
409.136
|
Ar |
8 |
3s2 3p6 |
266.408
|
K_pv |
7 |
3p6 4s1 |
116.731
|
K_sv |
9 |
3s2 3p6 4s1 |
259.264
|
Ca_pv |
8 |
3p6 4s2 |
119.559
|
Ca_sv |
10 |
3s2 3p6 4s2 |
266.622
|
Sc |
3 |
3d2 4s1 |
154.763
|
Sc_sv |
11 |
3s2 3p6 3d2 4s1 |
222.66
|
Ti |
4 |
3d3 4s1 |
178.33
|
Ti_pv |
10 |
3p6 3d3 4s1 |
222.335
|
Ti_sv |
12 |
3s2 3p6 3d3 4s1 |
274.61
|
V |
5 |
3d4 4s1 |
192.543
|
V_pv |
11 |
3p6 3d4 4s1 |
263.673
|
V_sv |
13 |
3s2 3p6 3d4 4s1 |
263.673
|
Cr |
6 |
3d5 4s1 |
227.08
|
Cr_pv |
12 |
3p6 3d5 4s1 |
265.681
|
Cr_sv |
14 |
3s2 3p6 3d5 4s1 |
395.471
|
Mn |
7 |
3d6 4s1 |
269.864
|
Mn_pv |
13 |
3p6 3d6 4s1 |
269.864
|
Mn_sv |
15 |
3s2 3p6 3d6 4s1 |
387.187
|
Fe |
8 |
3d7 4s1 |
267.882
|
Fe_pv |
14 |
3p6 3d7 4s1 |
293.238
|
Fe_sv |
16 |
3s2 3p6 3d7 4s1 |
390.558
|
Co |
9 |
3d8 4s1 |
267.968
|
Co_pv |
15 |
3p6 3d8 4s1 |
271.042
|
Co_sv |
17 |
3s2 3p6 3d8 4s1 |
390.362
|
Ni |
10 |
3d9 4s1 |
269.532
|
Ni_pv |
16 |
3p6 3d9 4s1 |
367.986
|
Cu |
11 |
3d10 4s1 |
295.446
|
Cu_pv |
17 |
3p6 3d10 4s1 |
368.648
|
Zn |
12 |
3d10 4s2 |
276.723
|
Ga |
3 |
4s2 4p1 |
134.678
|
Ga_d |
13 |
3d10 4s2 4p1 |
282.691
|
Ga_h |
13 |
3d10 4s2 4p1 |
404.601
|
Ge |
4 |
4s2 4p2 |
173.807
|
Ge_d |
14 |
3d10 4s2 4p2 |
310.294
|
Ge_h |
14 |
3d10 4s2 4p2 |
410.425
|
As |
5 |
4s2 4p3 |
208.702
|
As_d |
15 |
3d10 4s2 4p3 |
288.651
|
Se |
6 |
4s2 4p4 |
211.555
|
Br |
7 |
4s2 4p5 |
216.285
|
Kr |
8 |
4s2 4p6 |
185.331
|
Rb_pv |
7 |
4p6 4d0.001 5s0.999 |
121.882
|
Rb_sv |
9 |
4s2 4p6 4d0.001 5s0.999 |
220.112
|
Sr_sv |
10 |
4s2 4p6 4d0.001 5s1.999 |
229.353
|
Y_sv |
11 |
4s2 4p6 4d2 5s1 |
202.626
|
Zr_sv |
12 |
4s2 4p6 4d3 5s1 |
229.898
|
Nb_pv |
11 |
4p6 4d4 5s1 |
208.608
|
Nb_sv |
13 |
4s2 4p6 4d4 5s1 |
293.235
|
Mo |
6 |
4d5 5s1 |
224.584
|
Mo_pv |
12 |
4p6 4d5 5s1 |
224.584
|
Mo_sv |
14 |
4s2 4p6 4d5 5s1 |
242.676
|
Tc |
7 |
4d6 5s1 |
228.694
|
Tc_pv |
13 |
4p6 4d6 5s1 |
263.523
|
Tc_sv |
15 |
4s2 4p6 4d6 5s1 |
318.703
|
Ru |
8 |
4d7 5s1 |
213.271
|
Ru_pv |
14 |
4p6 4d7 5s1 |
240.049
|
Ru_sv |
16 |
4s2 4p6 4d7 5s1 |
318.855
|
Rh |
9 |
4d8 5s1 |
228.996
|
Rh_pv |
15 |
4p6 4d8 5s1 |
247.408
|
Pd |
10 |
4d9 5s1 |
250.925
|
Pd_pv |
16 |
4p6 4d9 5s1 |
250.925
|
Ag |
11 |
4d10 5s1 |
249.844
|
Ag_pv |
17 |
4p6 4d10 5s1 |
297.865
|
Cd |
12 |
4d10 5s2 |
274.336
|
In |
3 |
5s2 5p1 |
95.934
|
In_d |
13 |
4d10 5s2 5p1 |
239.211
|
Sn |
4 |
5s2 5p2 |
103.236
|
Sn_d |
14 |
4d10 5s2 5p2 |
241.083
|
Sb |
5 |
5s2 5p3 |
172.069
|
Te |
6 |
5s2 5p4 |
174.982
|
I |
7 |
5s2 5p5 |
175.647
|
Xe |
8 |
5s2 5p6 |
153.118
|
Cs_sv |
9 |
5s2 5p6 6s1 |
220.318
|
Ba_sv |
10 |
5s2 5p6 5d0.01 6s1.99 |
187.181
|
La |
11 |
4f0.0001 5s2 5p6 5d0.9999 6s2 |
219.292
|
La_s |
9 |
5p6 5d1 6s2 |
136.53
|
Ce |
12 |
4f1 5s2 5p6 5d1 6s2 |
273.042
|
Ce_3 |
11 |
5s2 5p6 5d1 6s2 |
176.506
|
Ce_h |
12 |
4f1 5s2 5p6 5d1 6s2 |
299.9
|
Pr |
13 |
4f2.5 5s2 5p6 5d0.5 6s2 |
337.25
|
Pr_3 |
11 |
5s2 5p6 5d1 6s2 |
181.719
|
Pr_h |
13 |
4f2.5 5s2 5p6 5d0.5 6s2 |
400.742
|
Nd |
14 |
4f3.5 5s2 5p6 5d0.5 6s2 |
338.34
|
Nd_3 |
11 |
5s2 5p6 5d1 6s2 |
182.619
|
Nd_h |
14 |
4f3.5 5s2 5p6 5d0.5 6s2 |
402.016
|
Pm |
15 |
4f4.5 5s2 5p6 5d0.5 6s2 |
340.358
|
Pm_3 |
11 |
5s2 5p6 5d1 6s2 |
176.959
|
Pm_h |
15 |
4f4.5 5s2 5p6 5d0.5 6s2 |
404.406
|
Sm |
16 |
4f5.5 5s2 5p6 5d0.5 6s2 |
341.177
|
Sm_3 |
11 |
5s2 5p6 5d1 6s2 |
177.087
|
Sm_h |
16 |
4f5.5 5s2 5p6 5d0.5 6s2 |
405.382
|
Eu |
17 |
4f6.5 5s2 5p6 5d0.5 6s2 |
344.705
|
Eu_2 |
8 |
5p6 6s2 |
99.328
|
Eu_3 |
9 |
5p6 5d1 6s2 |
129.057
|
Eu_h |
17 |
4f6.5 5s2 5p6 5d0.5 6s2 |
403.212
|
Gd |
18 |
4f7.5 5s2 5p6 5d0.5 6s2 |
342.859
|
Gd_3 |
9 |
5p6 5d1 6s2 |
154.332
|
Gd_h |
18 |
4f7.5 5s2 5p6 5d0.5 6s2 |
407.403
|
Tb |
19 |
4f8.5 5s2 5p6 5d0.5 6s2 |
340.855
|
Tb_3 |
9 |
5p6 5d1 6s2 |
155.613
|
Tb_h |
19 |
4f8.5 5s2 5p6 5d0.5 6s2 |
405.043
|
Dy |
20 |
4f9.5 5s2 5p6 5d0.5 6s2 |
341.547
|
Dy_3 |
9 |
5p6 5d1 6s2 |
155.713
|
Dy_h |
20 |
4f9.5 5s2 5p6 5d0.5 6s2 |
405.886
|
Ho |
21 |
4f10.5 5s2 5p6 5d0.5 6s2 |
343.845
|
Ho_3 |
9 |
5p6 5d1 6s2 |
154.137
|
Ho_h |
21 |
4f10.5 5s2 5p6 5d0.5 6s2 |
415.91
|
Er |
22 |
4f11.5 5s2 5p6 5d0.5 6s2 |
346.295
|
Er_2 |
8 |
5p6 6s2 |
119.75
|
Er_3 |
9 |
5p6 5d1 6s2 |
155.037
|
Er_h |
22 |
4f11.5 5s2 5p6 5d0.5 6s2 |
429.583
|
Tm |
23 |
4f12.5 5s2 5p6 5d0.5 6s2 |
344.206
|
Tm_3 |
9 |
5p6 5d1 6s2 |
149.221
|
Tm_h |
23 |
4f12.5 5s2 5p6 5d0.5 6s2 |
419.812
|
Yb |
24 |
4f13.5 5s2 5p6 5d0.5 6s2 |
344.312
|
Yb_2 |
8 |
5p6 6s2 |
112.578
|
Yb_3 |
9 |
5p6 5d1 6s2 |
188.359
|
Yb_h |
24 |
4f13.5 5s2 5p6 5d0.5 6s2 |
409.285
|
Lu |
25 |
4f14 5s2 5p6 5d1 6s2 |
255.695
|
Lu_3 |
9 |
5p6 5d1 6s2 |
154.992
|
Hf |
4 |
5d3 6s1 |
220.334
|
Hf_pv |
10 |
5p6 5d3 6s1 |
220.334
|
Hf_sv |
12 |
5s2 5p6 5d4 |
237.444
|
Ta |
5 |
5d4 6s1 |
223.667
|
Ta_pv |
11 |
5p6 5d4 6s1 |
223.667
|
W |
6 |
5d5 6s1 |
223.057
|
W_sv |
14 |
5s2 5p6 5d5 6s1 |
223.057
|
Re |
7 |
5d6 6s1 |
226.216
|
Re_pv |
13 |
5p6 5d6 6s1 |
226.216
|
Os |
8 |
5d7 6s1 |
228.022
|
Os_pv |
14 |
5p6 5d7 6s1 |
228.022
|
Ir |
9 |
5d8 6s1 |
210.864
|
Pt |
10 |
5d9 6s1 |
230.283
|
Pt_pv |
16 |
5p6 5d9 6s1 |
294.607
|
Au |
11 |
5d10 6s1 |
229.943
|
Hg |
12 |
5d10 6s2 |
233.204
|
Tl |
3 |
6s2 6p1 |
90.14
|
Tl_d |
13 |
5d10 6s2 6p1 |
237.053
|
Pb |
4 |
6s2 6p2 |
97.973
|
Pb_d |
14 |
5d10 6s2 6p2 |
237.835
|
Bi |
5 |
6s2 6p3 |
105.037
|
Bi_d |
15 |
5d10 6s2 6p3 |
242.839
|
Po |
6 |
6s2 6p4 |
159.707
|
Po_d |
16 |
5d10 6s2 6p4 |
264.565
|
At |
7 |
6s2 6p5 |
161.43
|
Rn |
8 |
6s2 6p6 |
151.497
|
Fr_sv |
9 |
6s2 6p6 7s1 |
214.54
|
Ra_sv |
10 |
6s2 6p6 7s2 |
237.367
|
Ac |
11 |
6s2 6p6 6d1 7s2 |
172.351
|
Th |
12 |
5f1 6s2 6p6 6d1 7s2 |
247.306
|
Th_s |
10 |
5f1 6p6 6d1 7s2 |
169.363
|
Pa |
13 |
5f1 6s2 6p6 6d2 7s2 |
252.193
|
Pa_s |
11 |
5f1 6p6 6d2 7s2 |
193.466
|
U |
14 |
5f2 6s2 6p6 6d2 7s2 |
252.502
|
U_s |
14 |
5f2 6s2 6p6 6d2 7s2 |
209.23
|
Np |
15 |
5f3 6s2 6p6 6d2 7s2 |
254.26
|
Np_s |
15 |
5f3 6s2 6p6 6d2 7s2 |
207.713
|
Pu |
16 |
5f4 6s2 6p6 6d2 7s2 |
254.353
|
Pu_s |
16 |
5f4 6s2 6p6 6d2 7s2 |
207.83
|
Am |
17 |
5f5 6s2 6p6 6d2 7s2 |
255.875
|
Cm |
18 |
5f6 6s2 6p6 6d2 7s2 |
257.953
|
Cf |
20 |
5f8 6s2 6p6 6d2 7s2 |
414.614
|
For calculations involving unoccupied states
ExpandList of LDA potentials
|
Potential name |
Number of valence electrons |
Valence electron configuration |
ENAMX [eV]
|
H_GW |
1 |
1s1 |
300.0
|
H_h_GW |
1 |
1s1 |
700.0
|
He_GW |
2 |
1s2 |
404.806
|
Li_AE_GW |
3 |
1s2 2p1 |
433.253
|
Li_GW |
1 |
2s1 |
112.417
|
Li_sv_GW |
3 |
1s2 2p1 |
433.253
|
Be_GW |
2 |
2s1.9999 2p0.001 |
247.951
|
Be_sv_GW |
4 |
1s2 2p2 |
536.216
|
B_GW |
3 |
2s2 2p1 |
318.762
|
B_GW_new |
3 |
2s2 2p1 |
318.762
|
C_GW |
4 |
2s2 2p2 |
413.992
|
C_GW_new |
4 |
2s2 2p2 |
433.894
|
C_h_GW |
4 |
2s2 2p2 |
742.464
|
C_s_GW |
4 |
2s2 2p2 |
304.668
|
N_GW |
5 |
2s2 2p3 |
420.681
|
N_GW_new |
5 |
2s2 2p3 |
452.165
|
N_h_GW |
5 |
2s2 2p3 |
755.833
|
N_s_GW |
5 |
2s2 2p3 |
312.431
|
O_GW |
6 |
2s2 2p4 |
414.315
|
O_GW_new |
6 |
2s2 2p4 |
466.114
|
O_h_GW |
6 |
2s2 2p4 |
765.442
|
O_s_GW |
6 |
2s2 2p4 |
334.366
|
F_GW |
7 |
2s2 2p5 |
487.335
|
F_GW_new |
7 |
2s2 2p5 |
479.919
|
F_h_GW |
7 |
2s2 2p5 |
847.822
|
Ne_GW |
8 |
2s2 2p6 |
431.952
|
Ne_s_GW |
8 |
2s2 2p6 |
317.594
|
Na_sv_GW |
9 |
2s2 2p6 3p1 |
372.86
|
Mg_GW |
2 |
3s2 |
126.671
|
Mg_pv_GW |
8 |
2p6 3s2 |
403.538
|
Mg_sv_GW |
10 |
2s2 2p6 3d2 |
430.099
|
Al_GW |
3 |
3s2 3p1 |
240.957
|
Al_sv_GW |
11 |
2s2 2p6 3s2 3p1 |
411.007
|
Si_GW |
4 |
3s2 3p2 |
245.704
|
Si_sv_GW |
12 |
2s2 2p6 3s2 3p2 |
546.548
|
P_GW |
5 |
3s2 3p3 |
255.155
|
S_GW |
6 |
3s2 3p4 |
258.602
|
Cl_GW |
7 |
3s2 3p5 |
262.25
|
Ar_GW |
8 |
3s2 3p6 |
290.518
|
K_sv_GW |
9 |
3s2 3p6 3d1 |
248.606
|
Ca_sv_GW |
10 |
3s2 3p6 3d2 |
281.209
|
Sc_sv_GW |
11 |
3s2 3p6 3d3 |
378.598
|
Ti_sv_GW |
12 |
3s2 3p6 3d4 |
383.48
|
V_sv_GW |
13 |
3s2 3p6 3d5 |
382.093
|
Cr_sv_GW |
14 |
3s2 3p6 3d6 |
384.753
|
Mn_GW |
7 |
3d6 4s1 |
278.537
|
Mn_sv_GW |
15 |
3s2 3p6 3d7 |
384.488
|
Fe_GW |
8 |
3d7 4s1 |
321.044
|
Fe_sv_GW |
16 |
3s2 3p6 3d8 |
387.727
|
Co_GW |
9 |
3d8 4s1 |
323.447
|
Co_sv_GW |
17 |
3s2 3p6 3d9 |
387.407
|
Ni_GW |
10 |
3d9 4s1 |
357.352
|
Ni_sv_GW |
18 |
3s2 3p6 3d10 |
389.485
|
Cu_GW |
11 |
3d10 4s1 |
417.032
|
Cu_sv_GW |
19 |
3s2 3p6 3d10 4s1 |
466.991
|
Zn_GW |
12 |
3d10 4s2 |
328.312
|
Zn_sv_GW |
20 |
3s2 3p6 3d10 4s2 |
401.745
|
Ga_GW |
3 |
4s2 4p1 |
134.8
|
Ga_d_GW |
13 |
3d10 4s2 4p1 |
404.723
|
Ga_sv_GW |
21 |
3s2 3p6 3d10 4s2 4p1 |
404.723
|
Ge_GW |
4 |
4s2 4p2 |
173.969
|
Ge_d_GW |
14 |
3d10 4s2 4p2 |
375.614
|
Ge_sv_GW |
22 |
3s2 3p6 3d10 4s2 4p2 |
410.604
|
As_GW |
5 |
4s2 4p3 |
208.87
|
As_sv_GW |
23 |
3s2 3p6 3d10 4s2 4p3 |
415.514
|
Se_GW |
6 |
4s2 4p4 |
211.602
|
Se_sv_GW |
24 |
3s2 3p6 3d10 4s2 4p4 |
469.258
|
Br_GW |
7 |
4s2 4p5 |
216.224
|
Br_sv_GW |
25 |
3s2 3p6 3d10 4s2 4p5 |
475.88
|
Kr_GW |
8 |
4s2 4p6 |
252.563
|
Rb_sv_GW |
9 |
4s2 4p6 4d1 |
220.92
|
Sr_sv_GW |
10 |
4s2 4p6 4d2 |
224.532
|
Y_sv_GW |
11 |
4s2 4p6 4d3 |
339.94
|
Zr_sv_GW |
12 |
4s2 4p6 4d4 |
346.437
|
Nb_sv_GW |
13 |
4s2 4p6 4d5 |
353.857
|
Mo_sv_GW |
14 |
4s2 4p6 4d6 |
344.65
|
Tc_sv_GW |
15 |
4s2 4p6 4d7 |
350.798
|
Ru_sv_GW |
16 |
4s2 4p6 4d8 |
347.881
|
Rh_GW |
9 |
4d8 5s1 |
247.321
|
Rh_sv_GW |
17 |
4s2 4p6 4d9 |
350.989
|
Pd_GW |
10 |
4d9 5s1 |
250.832
|
Pd_sv_GW |
18 |
4s2 4p6 4d10 |
355.88
|
Ag_GW |
11 |
4d10 5s1 |
249.752
|
Ag_sv_GW |
19 |
4s2 4p6 4d11 |
354.226
|
Cd_GW |
12 |
4d10 5s2 |
253.99
|
Cd_sv_GW |
20 |
4s2 4p6 4d10 5s2 |
361.653
|
In_d_GW |
13 |
4d10 5s2 5p1 |
278.582
|
In_sv_GW |
21 |
4s2 4p6 4d10 5s2 5p1 |
366.636
|
Sn_d_GW |
14 |
4d10 5s2 5p2 |
260.086
|
Sn_sv_GW |
22 |
4s2 4p6 4d10 5s2 5p2 |
368.704
|
Sb_GW |
5 |
5s2 5p3 |
172.301
|
Sb_d_GW |
15 |
4d10 5s2 5p3 |
263.147
|
Sb_sv_GW |
23 |
4s2 4p6 4d10 5s2 5p3 |
372.498
|
Te_GW |
6 |
5s2 5p4 |
175.144
|
Te_sv_GW |
24 |
4s2 4p6 4d10 5s2 5p4 |
376.686
|
I_GW |
7 |
5s2 5p5 |
175.712
|
I_sv_GW |
25 |
4s2 4p6 4d10 5s2 5p5 |
381.757
|
Xe_GW |
8 |
5s2 5p6 |
179.528
|
Xe_sv_GW |
26 |
4s2 4p6 4d10 5s2 5p6 |
400.581
|
Cs_sv_GW |
9 |
5s2 5p6 5d1 |
198.012
|
Ba_sv_GW |
10 |
5s2 5p6 5d2 |
237.484
|
La_GW |
11 |
4f0.2 5s2 5p6 5d0.8 6s2 |
313.728
|
Ce_GW |
12 |
4f1 5s2 5p6 5d1 6s2 |
304.649
|
Hf_sv_GW |
12 |
5s2 5p6 5d4 |
308.829
|
Ta_sv_GW |
13 |
5s2 5p6 5d5 |
285.798
|
W_sv_GW |
14 |
5s2 5p6 5d6 |
316.943
|
Re_sv_GW |
15 |
5s2 5p6 5d7 |
316.85
|
Os_sv_GW |
16 |
5s2 5p6 5d8 |
319.628
|
Ir_sv_GW |
17 |
5s2 5p6 5d9 |
319.708
|
Pt_GW |
10 |
5d9 6s1 |
248.657
|
Pt_sv_GW |
18 |
5s2 5p6 5d10 |
323.536
|
Au_GW |
11 |
5d10 6s1 |
248.263
|
Au_sv_GW |
19 |
5s2 5p6 5d11 |
306.52
|
Hg_sv_GW |
20 |
5s2 5p6 5d10 6s2 |
311.949
|
Tl_d_GW |
15 |
5s2 5d10 6s2 6p1 |
237.001
|
Tl_sv_GW |
21 |
5s2 5p6 5d10 6s2 6p1 |
316.502
|
Pb_d_GW |
16 |
5s2 5d10 6s2 6p2 |
237.793
|
Pb_sv_GW |
22 |
5s2 5p6 5d10 6s2 6p2 |
317.138
|
Bi_GW |
5 |
6s2 6p3 |
146.628
|
Bi_d_GW |
17 |
5s2 5d10 6s2 6p3 |
261.89
|
Bi_sv_GW |
23 |
5s2 5p6 5d10 6s2 6p3 |
323.502
|
Po_d_GW |
18 |
5s2 5d10 6s2 6p4 |
267.666
|
Po_sv_GW |
24 |
5s2 5p6 5d10 6s2 6p4 |
326.653
|
At_d_GW |
17 |
5d10 6s2 6p5 |
266.303
|
At_sv_GW |
25 |
5s2 5p6 5d10 6s2 6p5 |
328.597
|
Rn_d_GW |
18 |
5d10 6s2 6p6 |
267.397
|
Rn_sv_GW |
26 |
5s2 5p6 5d10 6s2 6p6 |
329.841
|
ExpandList of PBE potentials
|
Potential name |
Number of valence electrons |
Valence electron configuration |
ENAMX [eV]
|
H_GW |
1 |
1s1 |
300.0
|
H_GW_new |
1 |
1s1 |
536.615
|
H_h_GW |
1 |
1s1 |
700.0
|
He_GW |
2 |
1s2 |
405.78
|
Li_AE_GW |
3 |
1s2 2p1 |
433.699
|
Li_GW |
1 |
2s1 |
112.104
|
Li_sv_GW |
3 |
1s2 2p1 |
433.699
|
Be_GW |
2 |
2s1.9999 2p0.001 |
247.543
|
Be_sv_GW |
4 |
1s2 2p2 |
537.454
|
B_GW |
3 |
2s2 2p1 |
318.614
|
B_GW_new |
3 |
2s2 2p1 |
318.614
|
B_h_GW |
3 |
2s2 2p1 |
731.373
|
C_GW |
4 |
2s2 2p2 |
413.992
|
C_GW_new |
4 |
2s2 2p2 |
433.983
|
C_h_GW |
4 |
2s2 2p2 |
741.689
|
C_s_GW |
4 |
2s2 2p2 |
304.843
|
N_GW |
5 |
2s2 2p3 |
420.902
|
N_GW_new |
5 |
2s2 2p3 |
452.633
|
N_h_GW |
5 |
2s2 2p3 |
755.582
|
N_s_GW |
5 |
2s2 2p3 |
312.986
|
O_GW |
6 |
2s2 2p4 |
414.635
|
O_GW_new |
6 |
2s2 2p4 |
466.797
|
O_h_GW |
6 |
2s2 2p4 |
765.519
|
O_s_GW |
6 |
2s2 2p4 |
334.664
|
F_GW |
7 |
2s2 2p5 |
487.698
|
F_GW_new |
7 |
2s2 2p5 |
480.281
|
F_h_GW |
7 |
2s2 2p5 |
848.626
|
Ne_GW |
8 |
2s2 2p6 |
432.275
|
Ne_s_GW |
8 |
2s2 2p6 |
318.26
|
Na_sv_GW |
9 |
2s2 2p6 3p1 |
372.853
|
Mg_GW |
2 |
3s2 |
126.143
|
Mg_pv_GW |
8 |
2p6 3s2 |
403.929
|
Mg_sv_GW |
10 |
2s2 2p6 3d2 |
429.893
|
Al_GW |
3 |
3s2 3p1 |
240.3
|
Al_sv_GW |
11 |
2s2 2p6 3s2 3p1 |
411.109
|
Si_GW |
4 |
3s2 3p2 |
245.345
|
Si_sv_GW |
12 |
2s2 2p6 3s2 3p2 |
547.578
|
P_GW |
5 |
3s2 3p3 |
255.04
|
S_GW |
6 |
3s2 3p4 |
258.689
|
Cl_GW |
7 |
3s2 3p5 |
262.472
|
Ar_GW |
8 |
3s2 3p6 |
290.599
|
K_sv_GW |
9 |
3s2 3p6 3d1 |
248.998
|
Ca_sv_GW |
10 |
3s2 3p6 3d2 |
281.43
|
Sc_sv_GW |
11 |
3s2 3p6 3d3 |
378.961
|
Ti_sv_GW |
12 |
3s2 3p6 3d4 |
383.774
|
V_sv_GW |
13 |
3s2 3p6 3d5 |
382.321
|
Cr_sv_GW |
14 |
3s2 3p6 3d6 |
384.932
|
Mn_GW |
7 |
3d6 4s1 |
278.466
|
Mn_sv_GW |
15 |
3s2 3p6 3d7 |
384.627
|
Fe_GW |
8 |
3d7 4s1 |
321.007
|
Fe_sv_GW |
16 |
3s2 3p6 3d8 |
387.837
|
Co_GW |
9 |
3d8 4s1 |
323.4
|
Co_sv_GW |
17 |
3s2 3p6 3d9 |
387.491
|
Ni_GW |
10 |
3d9 4s1 |
357.323
|
Ni_sv_GW |
18 |
3s2 3p6 3d10 |
389.645
|
Cu_GW |
11 |
3d10 4s1 |
417.039
|
Cu_sv_GW |
19 |
3s2 3p6 3d10 4s1 |
467.331
|
Zn_GW |
12 |
3d10 4s2 |
328.191
|
Zn_sv_GW |
20 |
3s2 3p6 3d10 4s2 |
401.665
|
Ga_GW |
3 |
4s2 4p1 |
134.678
|
Ga_d_GW |
13 |
3d10 4s2 4p1 |
404.602
|
Ga_sv_GW |
21 |
3s2 3p6 3d10 4s2 4p1 |
404.602
|
Ge_GW |
4 |
4s2 4p2 |
173.807
|
Ge_d_GW |
14 |
3d10 4s2 4p2 |
375.434
|
Ge_sv_GW |
22 |
3s2 3p6 3d10 4s2 4p2 |
410.425
|
As_GW |
5 |
4s2 4p3 |
208.702
|
As_sv_GW |
23 |
3s2 3p6 3d10 4s2 4p3 |
415.313
|
Se_GW |
6 |
4s2 4p4 |
211.555
|
Se_sv_GW |
24 |
3s2 3p6 3d10 4s2 4p4 |
469.344
|
Br_GW |
7 |
4s2 4p5 |
216.285
|
Br_sv_GW |
25 |
3s2 3p6 3d10 4s2 4p5 |
475.692
|
Kr_GW |
8 |
4s2 4p6 |
252.232
|
Rb_sv_GW |
9 |
4s2 4p6 4d1 |
221.197
|
Sr_sv_GW |
10 |
4s2 4p6 4d2 |
224.817
|
Y_sv_GW |
11 |
4s2 4p6 4d3 |
339.758
|
Zr_sv_GW |
12 |
4s2 4p6 4d4 |
346.364
|
Nb_sv_GW |
13 |
4s2 4p6 4d5 |
353.872
|
Mo_sv_GW |
14 |
4s2 4p6 4d6 |
344.914
|
Tc_sv_GW |
15 |
4s2 4p6 4d7 |
351.044
|
Ru_sv_GW |
16 |
4s2 4p6 4d8 |
348.106
|
Rh_GW |
9 |
4d8 5s1 |
247.408
|
Rh_sv_GW |
17 |
4s2 4p6 4d9 |
351.206
|
Pd_GW |
10 |
4d9 5s1 |
250.925
|
Pd_sv_GW |
18 |
4s2 4p6 4d10 |
356.093
|
Ag_GW |
11 |
4d10 5s1 |
249.844
|
Ag_sv_GW |
19 |
4s2 4p6 4d11 |
354.43
|
Cd_GW |
12 |
4d10 5s2 |
254.045
|
Cd_sv_GW |
20 |
4s2 4p6 4d10 5s2 |
361.806
|
In_d_GW |
13 |
4d10 5s2 5p1 |
278.624
|
In_sv_GW |
21 |
4s2 4p6 4d10 5s2 5p1 |
366.771
|
Sn_d_GW |
14 |
4d10 5s2 5p2 |
260.066
|
Sn_sv_GW |
22 |
4s2 4p6 4d10 5s2 5p2 |
368.778
|
Sb_GW |
5 |
5s2 5p3 |
172.069
|
Sb_d_GW |
15 |
4d10 5s2 5p3 |
263.1
|
Sb_sv_GW |
23 |
4s2 4p6 4d10 5s2 5p3 |
372.491
|
Te_GW |
6 |
5s2 5p4 |
174.982
|
Te_sv_GW |
24 |
4s2 4p6 4d10 5s2 5p4 |
376.618
|
I_GW |
7 |
5s2 5p5 |
175.647
|
I_sv_GW |
25 |
4s2 4p6 4d10 5s2 5p5 |
381.674
|
Xe_GW |
8 |
5s2 5p6 |
179.547
|
Xe_sv_GW |
26 |
4s2 4p6 4d10 5s2 5p6 |
400.476
|
Cs_sv_GW |
9 |
5s2 5p6 5d1 |
198.101
|
Ba_sv_GW |
10 |
5s2 5p6 5d1 6s1 |
267.02
|
La_GW |
11 |
4f0.2 5s2 5p6 5d0.8 6s2 |
313.688
|
Ce_GW |
12 |
4f1 5s2 5p6 5d1 6s2 |
304.625
|
Hf_sv_GW |
12 |
5s2 5p6 5d4 |
309.037
|
Ta_sv_GW |
13 |
5s2 5p6 5d5 |
286.008
|
W_sv_GW |
14 |
5s2 5p6 5d6 |
317.132
|
Re_sv_GW |
15 |
5s2 5p6 5d7 |
317.012
|
Os_sv_GW |
16 |
5s2 5p6 5d8 |
319.773
|
Ir_sv_GW |
17 |
5s2 5p6 5d9 |
319.843
|
Pt_GW |
10 |
5d9 6s1 |
248.716
|
Pt_sv_GW |
18 |
5s2 5p6 5d10 |
323.669
|
Au_GW |
11 |
5d10 6s1 |
248.344
|
Au_sv_GW |
19 |
5s2 5p6 5d11 |
306.658
|
Hg_sv_GW |
20 |
5s2 5p6 5d10 6s2 |
312.028
|
Tl_d_GW |
15 |
5s2 5d10 6s2 6p1 |
237.053
|
Tl_sv_GW |
21 |
5s2 5p6 5d10 6s2 6p1 |
316.583
|
Pb_d_GW |
16 |
5s2 5d10 6s2 6p2 |
237.809
|
Pb_sv_GW |
22 |
5s2 5p6 5d10 6s2 6p2 |
317.193
|
Bi_GW |
5 |
6s2 6p3 |
146.53
|
Bi_d_GW |
17 |
5s2 5d10 6s2 6p3 |
261.876
|
Bi_sv_GW |
23 |
5s2 5p6 5d10 6s2 6p3 |
323.513
|
Po_d_GW |
18 |
5s2 5d10 6s2 6p4 |
267.847
|
Po_sv_GW |
24 |
5s2 5p6 5d10 6s2 6p4 |
326.618
|
At_d_GW |
17 |
5d10 6s2 6p5 |
266.251
|
At_sv_GW |
25 |
5s2 5p6 5d10 6s2 6p5 |
328.529
|
Rn_d_GW |
18 |
5d10 6s2 6p6 |
267.347
|
Rn_sv_GW |
26 |
5s2 5p6 5d10 6s2 6p6 |
329.758
|
potpaw.54
LDA and PBE PAW datasets version 54, including the GW variety (original release 2015-09-04).
When read by VASP these files yield identical results as the files distributed before. The POTCAR files, however, differ from previous versions:
- the TITLE string is set to the directory in which the POTCAR file reside for: O_GW_new, Ge_GW, G_GW_new, Cd_GW, Br_GW, B_GW.
- HASH key added to all POTCAR files.
For calculations involving mainly occupied states
ExpandList of LDA potentials
|
Potential name |
Number of valence electrons |
Valence electron configuration |
ENAMX [eV]
|
H |
1 |
1s1 |
250.0
|
H.25 |
0.25 |
1s0.25 |
250.0
|
H.33 |
0.33 |
1s0.33 |
250.0
|
H.42 |
0.42 |
1s0.42 |
250.0
|
H.5 |
0.5 |
1s0.5 |
250.0
|
H.58 |
0.58 |
1s0.58 |
250.0
|
H.66 |
0.66 |
1s0.66 |
250.0
|
H.75 |
0.75 |
1s0.75 |
250.0
|
H1.25 |
1.25 |
1s1.25 |
250.0
|
H1.33 |
1.33 |
1s1.33 |
250.0
|
H1.5 |
1.5 |
1s1.5 |
250.0
|
H1.66 |
1.66 |
1s1.66 |
250.0
|
H1.75 |
1.75 |
1s1.75 |
250.0
|
H_AE |
1 |
1s1 |
1000.0
|
H_h |
1 |
1s1 |
700.0
|
H_s |
1 |
1s1 |
200.0
|
He |
2 |
1s2 |
477.779
|
Li |
1 |
2s1 |
140.0
|
Li_sv |
3 |
1s2 2s1 |
498.387
|
Be |
2 |
2s1.9999 2p0.001 |
247.951
|
Be_sv |
4 |
1s2 2s1.9999 2p0.001 |
308.45
|
B |
3 |
2s2 2p1 |
318.762
|
B_h |
3 |
2s2 2p1 |
700.0
|
B_s |
3 |
2s2 2p1 |
269.251
|
C |
4 |
2s2 2p2 |
400.0
|
C_h |
4 |
2s2 2p2 |
700.0
|
C_s |
4 |
2s2 2p2 |
273.704
|
N |
5 |
2s2 2p3 |
400.0
|
N_h |
5 |
2s2 2p3 |
700.0
|
N_s |
5 |
2s2 2p3 |
279.424
|
O |
6 |
2s2 2p4 |
400.0
|
O_h |
6 |
2s2 2p4 |
700.0
|
O_s |
6 |
2s2 2p4 |
282.604
|
F |
7 |
2s2 2p5 |
400.0
|
F_h |
7 |
2s2 2p5 |
772.351
|
F_s |
7 |
2s2 2p5 |
289.647
|
Ne |
8 |
2s2 2p6 |
343.403
|
Na |
1 |
3s1 |
101.956
|
Na_pv |
7 |
2p6 3s1 |
259.494
|
Na_sv |
9 |
2s2 2p6 3s1 |
644.874
|
Mg |
2 |
3s1.999 3p0.001 |
200.0
|
Mg_pv |
8 |
2p6 3s2 |
403.538
|
Mg_sv |
10 |
2s2 2p6 3s2 |
473.54
|
Al |
3 |
3s2 3p1 |
240.957
|
Si |
4 |
3s2 3p2 |
245.704
|
P |
5 |
3s2 3p3 |
255.155
|
P_h |
5 |
3s2 3p3 |
390.903
|
S |
6 |
3s2 3p4 |
258.602
|
S_h |
6 |
3s2 3p4 |
402.84
|
Cl |
7 |
3s2 3p5 |
262.25
|
Cl_h |
7 |
3s2 3p5 |
409.272
|
Ar |
8 |
3s2 3p6 |
266.101
|
K_pv |
7 |
3p6 4s1 |
116.596
|
K_sv |
9 |
3s2 3p6 4s1 |
259.279
|
Ca_pv |
8 |
3p6 4s2 |
119.552
|
Ca_sv |
10 |
3s2 3p6 4s2 |
266.727
|
Sc |
3 |
3d2 4s1 |
155.006
|
Sc_sv |
11 |
3s2 3p6 3d2 4s1 |
222.7
|
Ti |
4 |
3d3 4s1 |
178.52
|
Ti_pv |
10 |
3p6 3d3 4s1 |
222.435
|
Ti_sv |
12 |
3s2 3p6 3d3 4s1 |
274.719
|
V |
5 |
3d4 4s1 |
192.706
|
V_pv |
11 |
3p6 3d4 4s1 |
263.722
|
V_sv |
13 |
3s2 3p6 3d4 4s1 |
263.722
|
Cr |
6 |
3d5 4s1 |
227.202
|
Cr_pv |
12 |
3p6 3d5 4s1 |
265.753
|
Cr_sv |
14 |
3s2 3p6 3d5 4s1 |
395.443
|
Mn |
7 |
3d6 4s1 |
269.944
|
Mn_pv |
13 |
3p6 3d6 4s1 |
269.944
|
Mn_sv |
15 |
3s2 3p6 3d6 4s1 |
387.112
|
Fe |
8 |
3d7 4s1 |
267.969
|
Fe_pv |
14 |
3p6 3d7 4s1 |
293.303
|
Fe_sv |
16 |
3s2 3p6 3d7 4s1 |
390.513
|
Co |
9 |
3d8 4s1 |
268.056
|
Co_pv |
15 |
3p6 3d8 4s1 |
270.871
|
Co_sv |
17 |
3s2 3p6 3d8 4s1 |
390.343
|
Ni |
10 |
3d9 4s1 |
269.618
|
Ni_pv |
16 |
3p6 3d9 4s1 |
367.726
|
Cu |
11 |
3d10 4s1 |
295.521
|
Cu_pv |
17 |
3p6 3d10 4s1 |
368.406
|
Zn |
12 |
3d10 4s2 |
276.847
|
Ga |
3 |
4s2 4p1 |
134.8
|
Ga_d |
13 |
3d10 4s2 4p1 |
282.829
|
Ga_h |
13 |
3d10 4s2 4p1 |
404.723
|
Ge |
4 |
4s2 4p2 |
173.969
|
Ge_d |
14 |
3d10 4s2 4p2 |
310.448
|
Ge_h |
14 |
3d10 4s2 4p2 |
410.604
|
As |
5 |
4s2 4p3 |
208.87
|
As_d |
15 |
3d10 4s2 4p3 |
288.762
|
Se |
6 |
4s2 4p4 |
211.602
|
Br |
7 |
4s2 4p5 |
216.224
|
Kr |
8 |
4s2 4p6 |
185.392
|
Rb_pv |
7 |
4p6 4d0.001 5s0.999 |
122.21
|
Rb_sv |
9 |
4s2 4p6 4d0.001 5s0.999 |
220.215
|
Sr_sv |
10 |
4s2 4p6 4d0.001 5s1.999 |
226.327
|
Y_sv |
11 |
4s2 4p6 4d2 5s1 |
202.554
|
Zr_sv |
12 |
4s2 4p6 4d3 5s1 |
230.037
|
Nb_pv |
11 |
4p6 4d4 5s1 |
207.263
|
Nb_sv |
13 |
4s2 4p6 4d4 5s1 |
293.304
|
Mo |
6 |
4d5 5s1 |
224.535
|
Mo_pv |
12 |
4p6 4d5 5s1 |
224.535
|
Mo_sv |
14 |
4s2 4p6 4d5 5s1 |
236.514
|
Tc |
7 |
4d6 5s1 |
228.636
|
Tc_pv |
13 |
4p6 4d6 5s1 |
263.345
|
Tc_sv |
15 |
4s2 4p6 4d6 5s1 |
318.479
|
Ru |
8 |
4d7 5s1 |
213.221
|
Ru_pv |
14 |
4p6 4d7 5s1 |
239.907
|
Ru_sv |
16 |
4s2 4p6 4d7 5s1 |
318.687
|
Rh |
9 |
4d8 5s1 |
228.926
|
Rh_pv |
15 |
4p6 4d8 5s1 |
247.321
|
Pd |
10 |
4d9 5s1 |
250.832
|
Pd_pv |
16 |
4p6 4d9 5s1 |
250.832
|
Ag |
11 |
4d10 5s1 |
249.752
|
Ag_pv |
17 |
4p6 4d10 5s1 |
297.68
|
Cd |
12 |
4d10 5s2 |
274.265
|
In |
3 |
5s2 5p1 |
96.062
|
In_d |
13 |
4d10 5s2 5p1 |
239.196
|
Sn |
4 |
5s2 5p2 |
103.318
|
Sn_d |
14 |
4d10 5s2 5p2 |
241.107
|
Sb |
5 |
5s2 5p3 |
172.301
|
Te |
6 |
5s2 5p4 |
175.144
|
I |
7 |
5s2 5p5 |
175.712
|
Xe |
8 |
5s2 5p6 |
153.021
|
Cs_sv |
9 |
5s2 5p6 6s1 |
220.727
|
Ba_sv |
10 |
5s2 5p6 5d0.001 6s1.999 |
186.981
|
La |
11 |
4f0.0001 5s2 5p6 5d0.9999 6s2 |
219.044
|
La_s |
9 |
4f0.0001 5p6 5d0.9999 6s2 |
136.594
|
Ce |
12 |
4f1 5s2 5p6 5d1 6s2 |
273.088
|
Ce_h |
12 |
4f1 5s2 5p6 5d1 6s2 |
299.927
|
Hf |
4 |
5d3 6s1 |
220.431
|
Hf_pv |
10 |
5p6 5d3 6s1 |
220.431
|
Hf_sv |
12 |
5s2 5p6 5d4 |
237.414
|
Ta |
5 |
5d4 6s1 |
223.759
|
Ta_pv |
11 |
5p6 5d4 6s1 |
223.759
|
W |
6 |
5d5 6s1 |
223.126
|
W_sv |
14 |
5s2 5p6 5d5 6s1 |
223.126
|
Re |
7 |
5d6 6s1 |
226.25
|
Re_pv |
13 |
5p6 5d6 6s1 |
226.25
|
Os |
8 |
5d7 6s1 |
228.023
|
Os_pv |
14 |
5p6 5d7 6s1 |
228.023
|
Ir |
9 |
5d8 6s1 |
210.837
|
Pt |
10 |
5d9 6s1 |
230.228
|
Pt_pv |
16 |
5p6 5d9 6s1 |
294.53
|
Au |
11 |
5d10 6s1 |
229.869
|
Hg |
12 |
5d10 6s2 |
233.142
|
Tl |
3 |
6s2 6p1 |
90.239
|
Tl_d |
13 |
5d10 6s2 6p1 |
237.001
|
Pb |
4 |
6s2 6p2 |
98.039
|
Pb_d |
14 |
5d10 6s2 6p2 |
237.817
|
Bi |
5 |
6s2 6p3 |
105.071
|
Bi_d |
15 |
5d10 6s2 6p3 |
242.856
|
Po |
6 |
6s2 6p4 |
159.801
|
Po_d |
16 |
5d10 6s2 6p4 |
264.606
|
At |
7 |
6s2 6p5 |
161.481
|
Rn |
8 |
6s2 6p6 |
152.086
|
Fr_sv |
9 |
6s2 6p6 7s1 |
214.489
|
Ra_sv |
10 |
6s2 6p6 7s2 |
237.216
|
Ac |
11 |
5f0.0001 6s2 6p6 6d0.9999 7s2 |
170.048
|
Th |
12 |
5f1 6s2 6p6 6d1 7s2 |
247.389
|
Th_s |
10 |
5f1 6p6 6d1 7s2 |
169.575
|
Pa |
13 |
5f1 6s2 6p6 6d2 7s2 |
252.31
|
Pa_s |
11 |
5f1 6p6 6d2 7s2 |
193.642
|
U |
14 |
5f2 6s2 6p6 6d2 7s2 |
252.603
|
U_s |
14 |
5f2 6s2 6p6 6d2 7s2 |
209.218
|
Np |
15 |
5f3 6s2 6p6 6d2 7s2 |
254.349
|
Np_s |
15 |
5f3 6s2 6p6 6d2 7s2 |
213.932
|
Pu |
16 |
5f4 6s2 6p6 6d2 7s2 |
254.436
|
Pu_s |
16 |
5f4 6s2 6p6 6d2 7s2 |
211.493
|
Am |
17 |
5f5 6s2 6p6 6d2 7s2 |
255.953
|
Cm |
18 |
5f6 6s2 6p6 6d2 7s2 |
258.027
|
ExpandList of PBE potentials
|
Potential name |
Number of valence electrons |
Valence electron configuration |
ENAMX [eV]
|
H |
1 |
1s1 |
250.0
|
H.25 |
0.25 |
1s0.25 |
250.0
|
H.33 |
0.33 |
1s0.33 |
250.0
|
H.42 |
0.42 |
1s0.42 |
250.0
|
H.5 |
0.5 |
1s0.5 |
250.0
|
H.58 |
0.58 |
1s0.58 |
250.0
|
H.66 |
0.66 |
1s0.66 |
250.0
|
H.75 |
0.75 |
1s0.75 |
250.0
|
H1.25 |
1.25 |
1s1.25 |
250.0
|
H1.33 |
1.33 |
1s1.33 |
250.0
|
H1.5 |
1.5 |
1s1.5 |
250.0
|
H1.66 |
1.66 |
1s1.66 |
250.0
|
H1.75 |
1.75 |
1s1.75 |
250.0
|
H_AE |
1 |
1s1 |
1000.0
|
H_h |
1 |
1s1 |
700.0
|
H_s |
1 |
1s1 |
200.0
|
He |
2 |
1s2 |
478.896
|
He_AE |
2 |
1s2 |
2135.871
|
Li |
1 |
2s1 |
140.0
|
Li_sv |
3 |
1s2 2s1 |
499.034
|
Be |
2 |
2s1.99 2p0.01 |
247.543
|
Be_sv |
4 |
1s2 2s1.99 2p0.01 |
308.768
|
B |
3 |
2s2 2p1 |
318.614
|
B_h |
3 |
2s2 2p1 |
700.0
|
B_s |
3 |
2s2 2p1 |
269.245
|
C |
4 |
2s2 2p2 |
400.0
|
C_h |
4 |
2s2 2p2 |
700.0
|
C_s |
4 |
2s2 2p2 |
273.911
|
N |
5 |
2s2 2p3 |
400.0
|
N_h |
5 |
2s2 2p3 |
700.0
|
N_s |
5 |
2s2 2p3 |
279.692
|
O |
6 |
2s2 2p4 |
400.0
|
O_h |
6 |
2s2 2p4 |
700.0
|
O_s |
6 |
2s2 2p4 |
282.853
|
F |
7 |
2s2 2p5 |
400.0
|
F_h |
7 |
2s2 2p5 |
772.626
|
F_s |
7 |
2s2 2p5 |
289.837
|
Ne |
8 |
2s2 2p6 |
343.606
|
Na |
1 |
3s1 |
101.968
|
Na_pv |
7 |
2p6 3s1 |
259.561
|
Na_sv |
9 |
2s2 2p6 3s1 |
645.64
|
Mg |
2 |
3s2 |
200.0
|
Mg_pv |
8 |
2p6 3s2 |
403.929
|
Mg_sv |
10 |
2s2 2p6 3s2 |
495.223
|
Al |
3 |
3s2 3p1 |
240.3
|
Si |
4 |
3s2 3p2 |
245.345
|
P |
5 |
3s2 3p3 |
255.04
|
P_h |
5 |
3s2 3p3 |
390.202
|
S |
6 |
3s2 3p4 |
258.689
|
S_h |
6 |
3s2 3p4 |
402.436
|
Cl |
7 |
3s2 3p5 |
262.472
|
Cl_h |
7 |
3s2 3p5 |
409.136
|
Ar |
8 |
3s2 3p6 |
266.408
|
K_pv |
7 |
3p6 4s1 |
116.731
|
K_sv |
9 |
3s2 3p6 4s1 |
259.264
|
Ca_pv |
8 |
3p6 4s2 |
119.559
|
Ca_sv |
10 |
3s2 3p6 4s2 |
266.622
|
Sc |
3 |
3d2 4s1 |
154.763
|
Sc_sv |
11 |
3s2 3p6 3d2 4s1 |
222.66
|
Ti |
4 |
3d3 4s1 |
178.33
|
Ti_pv |
10 |
3p6 3d3 4s1 |
222.335
|
Ti_sv |
12 |
3s2 3p6 3d3 4s1 |
274.61
|
V |
5 |
3d4 4s1 |
192.543
|
V_pv |
11 |
3p6 3d4 4s1 |
263.673
|
V_sv |
13 |
3s2 3p6 3d4 4s1 |
263.673
|
Cr |
6 |
3d5 4s1 |
227.08
|
Cr_pv |
12 |
3p6 3d5 4s1 |
265.681
|
Cr_sv |
14 |
3s2 3p6 3d5 4s1 |
395.471
|
Mn |
7 |
3d6 4s1 |
269.864
|
Mn_pv |
13 |
3p6 3d6 4s1 |
269.864
|
Mn_sv |
15 |
3s2 3p6 3d6 4s1 |
387.187
|
Fe |
8 |
3d7 4s1 |
267.882
|
Fe_pv |
14 |
3p6 3d7 4s1 |
293.238
|
Fe_sv |
16 |
3s2 3p6 3d7 4s1 |
390.558
|
Co |
9 |
3d8 4s1 |
267.968
|
Co_pv |
15 |
3p6 3d8 4s1 |
271.042
|
Co_sv |
17 |
3s2 3p6 3d8 4s1 |
390.362
|
Ni |
10 |
3d9 4s1 |
269.532
|
Ni_pv |
16 |
3p6 3d9 4s1 |
367.986
|
Cu |
11 |
3d10 4s1 |
295.446
|
Cu_pv |
17 |
3p6 3d10 4s1 |
368.648
|
Zn |
12 |
3d10 4s2 |
276.723
|
Ga |
3 |
4s2 4p1 |
134.678
|
Ga_d |
13 |
3d10 4s2 4p1 |
282.691
|
Ga_h |
13 |
3d10 4s2 4p1 |
404.601
|
Ge |
4 |
4s2 4p2 |
173.807
|
Ge_d |
14 |
3d10 4s2 4p2 |
310.294
|
Ge_h |
14 |
3d10 4s2 4p2 |
410.425
|
As |
5 |
4s2 4p3 |
208.702
|
As_d |
15 |
3d10 4s2 4p3 |
288.651
|
Se |
6 |
4s2 4p4 |
211.555
|
Br |
7 |
4s2 4p5 |
216.285
|
Kr |
8 |
4s2 4p6 |
185.331
|
Rb_pv |
7 |
4p6 4d0.001 5s0.999 |
121.882
|
Rb_sv |
9 |
4s2 4p6 4d0.001 5s0.999 |
220.112
|
Sr_sv |
10 |
4s2 4p6 4d0.001 5s1.999 |
229.353
|
Y_sv |
11 |
4s2 4p6 4d2 5s1 |
202.626
|
Zr_sv |
12 |
4s2 4p6 4d3 5s1 |
229.898
|
Nb_pv |
11 |
4p6 4d4 5s1 |
208.608
|
Nb_sv |
13 |
4s2 4p6 4d4 5s1 |
293.235
|
Mo |
6 |
4d5 5s1 |
224.584
|
Mo_pv |
12 |
4p6 4d5 5s1 |
224.584
|
Mo_sv |
14 |
4s2 4p6 4d5 5s1 |
242.676
|
Tc |
7 |
4d6 5s1 |
228.694
|
Tc_pv |
13 |
4p6 4d6 5s1 |
263.523
|
Tc_sv |
15 |
4s2 4p6 4d6 5s1 |
318.703
|
Ru |
8 |
4d7 5s1 |
213.271
|
Ru_pv |
14 |
4p6 4d7 5s1 |
240.049
|
Ru_sv |
16 |
4s2 4p6 4d7 5s1 |
318.855
|
Rh |
9 |
4d8 5s1 |
228.996
|
Rh_pv |
15 |
4p6 4d8 5s1 |
247.408
|
Pd |
10 |
4d9 5s1 |
250.925
|
Pd_pv |
16 |
4p6 4d9 5s1 |
250.925
|
Ag |
11 |
4d10 5s1 |
249.844
|
Ag_pv |
17 |
4p6 4d10 5s1 |
297.865
|
Cd |
12 |
4d10 5s2 |
274.336
|
In |
3 |
5s2 5p1 |
95.934
|
In_d |
13 |
4d10 5s2 5p1 |
239.211
|
Sn |
4 |
5s2 5p2 |
103.236
|
Sn_d |
14 |
4d10 5s2 5p2 |
241.083
|
Sb |
5 |
5s2 5p3 |
172.069
|
Te |
6 |
5s2 5p4 |
174.982
|
I |
7 |
5s2 5p5 |
175.647
|
Xe |
8 |
5s2 5p6 |
153.118
|
Cs_sv |
9 |
5s2 5p6 6s1 |
220.318
|
Ba_sv |
10 |
5s2 5p6 5d0.01 6s1.99 |
187.181
|
La |
11 |
4f0.0001 5s2 5p6 5d0.9999 6s2 |
219.292
|
La_s |
9 |
5p6 5d1 6s2 |
136.53
|
Ce |
12 |
4f1 5s2 5p6 5d1 6s2 |
273.042
|
Ce_3 |
11 |
5s2 5p6 5d1 6s2 |
176.506
|
Ce_h |
12 |
4f1 5s2 5p6 5d1 6s2 |
299.9
|
Pr |
13 |
4f2 5s2 5p6 5d1 6s2 |
272.941
|
Pr_3 |
11 |
5s2 5p6 5d1 6s2 |
181.719
|
Nd |
14 |
4f3 5s2 5p6 5d1 6s2 |
253.189
|
Nd_3 |
11 |
5s2 5p6 5d1 6s2 |
182.619
|
Pm |
15 |
4f4 5s2 5p6 5d1 6s2 |
258.627
|
Pm_3 |
11 |
5s2 5p6 5d1 6s2 |
176.959
|
Sm |
16 |
4f5 5s2 5p6 5d1 6s2 |
257.515
|
Sm_3 |
11 |
5s2 5p6 5d1 6s2 |
177.087
|
Eu |
17 |
4f7 5s2 5p6 6s2 |
249.668
|
Eu_2 |
8 |
5p6 6s2 |
99.328
|
Eu_3 |
9 |
5p6 5d1 6s2 |
129.057
|
Gd |
18 |
4f7 5s2 5p6 5d1 6s2 |
256.472
|
Gd_3 |
9 |
5p6 5d1 6s2 |
154.332
|
Tb |
19 |
4f8 5s2 5p6 5d1 6s2 |
264.824
|
Tb_3 |
9 |
5p6 5d1 6s2 |
155.613
|
Dy |
20 |
4f9 5s2 5p6 5d1 6s2 |
255.467
|
Dy_3 |
9 |
5p6 5d1 6s2 |
155.713
|
Ho |
21 |
4f10 5s2 5p6 5d1 6s2 |
257.168
|
Ho_3 |
9 |
5p6 5d1 6s2 |
154.137
|
Er |
22 |
4f11 5s2 5p6 5d1 6s2 |
298.116
|
Er_2 |
8 |
5p6 6s2 |
119.75
|
Er_3 |
9 |
5p6 5d1 6s2 |
155.037
|
Tm |
23 |
4f12 5s2 5p6 5d1 6s2 |
257.42
|
Tm_3 |
9 |
5p6 5d1 6s2 |
149.221
|
Yb |
24 |
4f14 5s2 5p6 6s2 |
253.028
|
Yb_2 |
8 |
5p6 6s2 |
112.578
|
Yb_3 |
9 |
5p6 5d1 6s2 |
188.359
|
Lu |
25 |
4f14 5s2 5p6 5d1 6s2 |
255.695
|
Lu_3 |
9 |
5p6 5d1 6s2 |
154.992
|
Hf |
4 |
5d3 6s1 |
220.334
|
Hf_pv |
10 |
5p6 5d3 6s1 |
220.334
|
Hf_sv |
12 |
5s2 5p6 5d4 |
237.444
|
Ta |
5 |
5d4 6s1 |
223.667
|
Ta_pv |
11 |
5p6 5d4 6s1 |
223.667
|
W |
6 |
5d5 6s1 |
223.057
|
W_sv |
14 |
5s2 5p6 5d5 6s1 |
223.057
|
Re |
7 |
5d6 6s1 |
226.216
|
Re_pv |
13 |
5p6 5d6 6s1 |
226.216
|
Os |
8 |
5d7 6s1 |
228.022
|
Os_pv |
14 |
5p6 5d7 6s1 |
228.022
|
Ir |
9 |
5d8 6s1 |
210.864
|
Pt |
10 |
5d9 6s1 |
230.283
|
Pt_pv |
16 |
5p6 5d9 6s1 |
294.607
|
Au |
11 |
5d10 6s1 |
229.943
|
Hg |
12 |
5d10 6s2 |
233.204
|
Tl |
3 |
6s2 6p1 |
90.14
|
Tl_d |
13 |
5d10 6s2 6p1 |
237.053
|
Pb |
4 |
6s2 6p2 |
97.973
|
Pb_d |
14 |
5d10 6s2 6p2 |
237.835
|
Bi |
5 |
6s2 6p3 |
105.037
|
Bi_d |
15 |
5d10 6s2 6p3 |
242.839
|
Po |
6 |
6s2 6p4 |
159.707
|
Po_d |
16 |
5d10 6s2 6p4 |
264.565
|
At |
7 |
6s2 6p5 |
161.43
|
Rn |
8 |
6s2 6p6 |
152.121
|
Fr_sv |
9 |
6s2 6p6 7s1 |
214.54
|
Ra_sv |
10 |
6s2 6p6 7s2 |
237.367
|
Ac |
11 |
6s2 6p6 6d1 7s2 |
172.351
|
Th |
12 |
5f1 6s2 6p6 6d1 7s2 |
247.306
|
Th_s |
10 |
5f1 6p6 6d1 7s2 |
169.363
|
Pa |
13 |
5f1 6s2 6p6 6d2 7s2 |
252.193
|
Pa_s |
11 |
5f1 6p6 6d2 7s2 |
193.466
|
U |
14 |
5f2 6s2 6p6 6d2 7s2 |
252.502
|
U_s |
14 |
5f2 6s2 6p6 6d2 7s2 |
209.23
|
Np |
15 |
5f3 6s2 6p6 6d2 7s2 |
254.26
|
Np_s |
15 |
5f3 6s2 6p6 6d2 7s2 |
207.713
|
Pu |
16 |
5f4 6s2 6p6 6d2 7s2 |
254.353
|
Pu_s |
16 |
5f4 6s2 6p6 6d2 7s2 |
207.83
|
Am |
17 |
5f5 6s2 6p6 6d2 7s2 |
255.875
|
Cm |
18 |
5f6 6s2 6p6 6d2 7s2 |
257.953
|
Cf |
20 |
5f8 6s2 6p6 6d2 7s2 |
414.614
|
For calculations involving unoccupied states
ExpandList of LDA potentials
|
Potential name |
Number of valence electrons |
Valence electron configuration |
ENAMX [eV]
|
H_GW |
1 |
1s1 |
300.0
|
H_h_GW |
1 |
1s1 |
700.0
|
He_GW |
2 |
1s2 |
404.806
|
Li_AE_GW |
3 |
1s2 2p1 |
433.253
|
Li_GW |
1 |
2s1 |
112.417
|
Li_sv_GW |
3 |
1s2 2p1 |
433.253
|
Be_GW |
2 |
2s1.9999 2p0.001 |
247.951
|
Be_sv_GW |
4 |
1s2 2p2 |
536.216
|
B_GW |
3 |
2s2 2p1 |
318.762
|
C_GW |
4 |
2s2 2p2 |
413.992
|
C_GW_new |
4 |
2s2 2p2 |
413.992
|
C_h_GW |
4 |
2s2 2p2 |
742.464
|
N_GW |
5 |
2s2 2p3 |
420.681
|
N_GW_new |
5 |
2s2 2p3 |
420.681
|
N_h_GW |
5 |
2s2 2p3 |
755.833
|
N_s_GW |
5 |
2s2 2p3 |
296.222
|
O_GW |
6 |
2s2 2p4 |
414.315
|
O_GW_new |
6 |
2s2 2p4 |
433.745
|
O_h_GW |
6 |
2s2 2p4 |
765.442
|
O_s_GW |
6 |
2s2 2p4 |
334.366
|
F_GW |
7 |
2s2 2p5 |
487.335
|
F_GW_new |
7 |
2s2 2p5 |
487.335
|
F_h_GW |
7 |
2s2 2p5 |
847.822
|
Ne_GW |
8 |
2s2 2p6 |
431.952
|
Ne_s_GW |
8 |
2s2 2p6 |
317.594
|
Na_sv_GW |
9 |
2s2 2p6 3p1 |
372.86
|
Mg_GW |
2 |
3s2 |
126.671
|
Mg_pv_GW |
8 |
2p6 3s2 |
403.538
|
Mg_sv_GW |
10 |
2s2 2p6 3d2 |
430.099
|
Al_GW |
3 |
3s2 3p1 |
240.957
|
Al_sv_GW |
11 |
2s2 2p6 3s2 3p1 |
411.007
|
Si_GW |
4 |
3s2 3p2 |
245.704
|
Si_sv_GW |
12 |
2s2 2p6 3s2 3p2 |
546.548
|
P_GW |
5 |
3s2 3p3 |
255.155
|
S_GW |
6 |
3s2 3p4 |
258.602
|
Cl_GW |
7 |
3s2 3p5 |
262.25
|
Ar_GW |
8 |
3s2 3p6 |
290.518
|
K_sv_GW |
9 |
3s2 3p6 3d1 |
248.606
|
Ca_sv_GW |
10 |
3s2 3p6 3d2 |
281.209
|
Sc_sv_GW |
11 |
3s2 3p6 3d3 |
378.598
|
Ti_sv_GW |
12 |
3s2 3p6 3d4 |
383.48
|
V_sv_GW |
13 |
3s2 3p6 3d5 |
382.093
|
Cr_sv_GW |
14 |
3s2 3p6 3d6 |
384.753
|
Mn_GW |
7 |
3d6 4s1 |
278.537
|
Mn_sv_GW |
15 |
3s2 3p6 3d7 |
384.488
|
Fe_GW |
8 |
3d7 4s1 |
321.044
|
Fe_sv_GW |
16 |
3s2 3p6 3d8 |
387.727
|
Co_GW |
9 |
3d8 4s1 |
323.447
|
Co_sv_GW |
17 |
3s2 3p6 3d9 |
387.407
|
Ni_GW |
10 |
3d9 4s1 |
357.352
|
Ni_sv_GW |
18 |
3s2 3p6 3d10 |
389.485
|
Cu_GW |
11 |
3d10 4s1 |
417.032
|
Cu_sv_GW |
19 |
3s2 3p6 3d10 4s1 |
391.702
|
Zn_GW |
12 |
3d10 4s2 |
328.312
|
Zn_sv_GW |
20 |
3s2 3p6 3d10 4s2 |
401.745
|
Ga_GW |
3 |
4s2 4p1 |
134.8
|
Ga_d_GW |
13 |
3d10 4s2 4p1 |
404.723
|
Ga_sv_GW |
21 |
3s2 3p6 3d10 4s2 4p1 |
404.723
|
Ge_GW |
4 |
4s2 4p2 |
173.969
|
Ge_d_GW |
14 |
3d10 4s2 4p2 |
375.614
|
Ge_sv_GW |
22 |
3s2 3p6 3d10 4s2 4p2 |
410.604
|
As_GW |
5 |
4s2 4p3 |
208.87
|
As_sv_GW |
23 |
3s2 3p6 3d10 4s2 4p3 |
415.514
|
Se_GW |
6 |
4s2 4p4 |
211.602
|
Se_sv_GW |
24 |
3s2 3p6 3d10 4s2 4p4 |
469.258
|
Br_GW |
7 |
4s2 4p5 |
216.224
|
Br_sv_GW |
25 |
3s2 3p6 3d10 4s2 4p5 |
475.88
|
Kr_GW |
8 |
4s2 4p6 |
252.563
|
Rb_sv_GW |
9 |
4s2 4p6 4d1 |
220.92
|
Sr_sv_GW |
10 |
4s2 4p6 4d2 |
224.532
|
Y_sv_GW |
11 |
4s2 4p6 4d3 |
339.94
|
Zr_sv_GW |
12 |
4s2 4p6 4d4 |
346.437
|
Nb_sv_GW |
13 |
4s2 4p6 4d5 |
353.857
|
Mo_sv_GW |
14 |
4s2 4p6 4d6 |
344.65
|
Tc_sv_GW |
15 |
4s2 4p6 4d7 |
350.798
|
Ru_sv_GW |
16 |
4s2 4p6 4d8 |
347.881
|
Rh_GW |
9 |
4d8 5s1 |
247.321
|
Rh_sv_GW |
17 |
4s2 4p6 4d9 |
350.989
|
Pd_GW |
10 |
4d9 5s1 |
250.832
|
Pd_sv_GW |
18 |
4s2 4p6 4d10 |
355.88
|
Ag_GW |
11 |
4d10 5s1 |
249.752
|
Ag_sv_GW |
19 |
4s2 4p6 4d11 |
354.226
|
Cd_GW |
12 |
4d10 5s2 |
253.99
|
Cd_sv_GW |
20 |
4s2 4p6 4d10 5s2 |
361.653
|
In_d_GW |
13 |
4d10 5s2 5p1 |
278.582
|
In_sv_GW |
21 |
4s2 4p6 4d10 5s2 5p1 |
366.636
|
Sn_d_GW |
14 |
4d10 5s2 5p2 |
260.086
|
Sn_sv_GW |
22 |
4s2 4p6 4d10 5s2 5p2 |
368.704
|
Sb_GW |
5 |
5s2 5p3 |
172.301
|
Sb_d_GW |
15 |
4d10 5s2 5p3 |
263.147
|
Sb_sv_GW |
23 |
4s2 4p6 4d10 5s2 5p3 |
372.498
|
Te_GW |
6 |
5s2 5p4 |
175.144
|
Te_sv_GW |
24 |
4s2 4p6 4d10 5s2 5p4 |
376.686
|
I_GW |
7 |
5s2 5p5 |
175.712
|
I_sv_GW |
25 |
4s2 4p6 4d10 5s2 5p5 |
381.757
|
Xe_GW |
8 |
5s2 5p6 |
179.528
|
Xe_sv_GW |
26 |
4s2 4p6 4d10 5s2 5p6 |
400.581
|
Cs_sv_GW |
9 |
5s2 5p6 5d1 |
198.012
|
Ba_sv_GW |
10 |
5s2 5p6 5d2 |
237.484
|
La_GW |
11 |
4f0.2 5s2 5p6 5d0.8 6s2 |
313.728
|
Ce_GW |
12 |
4f1 5s2 5p6 5d1 6s2 |
304.649
|
Hf_sv_GW |
12 |
5s2 5p6 5d4 |
282.716
|
Ta_sv_GW |
13 |
5s2 5p6 5d5 |
285.798
|
W_sv_GW |
14 |
5s2 5p6 5d6 |
316.943
|
Re_sv_GW |
15 |
5s2 5p6 5d7 |
316.85
|
Os_sv_GW |
16 |
5s2 5p6 5d8 |
319.628
|
Ir_sv_GW |
17 |
5s2 5p6 5d9 |
319.708
|
Pt_GW |
10 |
5d9 6s1 |
248.657
|
Pt_sv_GW |
18 |
5s2 5p6 5d10 |
323.536
|
Au_GW |
11 |
5d10 6s1 |
248.263
|
Au_sv_GW |
19 |
5s2 5p6 5d11 |
306.52
|
Hg_sv_GW |
20 |
5s2 5p6 5d10 6s2 |
311.949
|
Tl_d_GW |
15 |
5s2 5d10 6s2 6p1 |
237.001
|
Tl_sv_GW |
21 |
5s2 5p6 5d10 6s2 6p1 |
316.502
|
Pb_d_GW |
16 |
5s2 5d10 6s2 6p2 |
237.793
|
Pb_sv_GW |
22 |
5s2 5p6 5d10 6s2 6p2 |
317.138
|
Bi_GW |
5 |
6s2 6p3 |
146.628
|
Bi_d_GW |
17 |
5s2 5d10 6s2 6p3 |
261.89
|
Bi_sv_GW |
23 |
5s2 5p6 5d10 6s2 6p3 |
323.502
|
Po_d_GW |
18 |
5s2 5d10 6s2 6p4 |
267.666
|
Po_sv_GW |
24 |
5s2 5p6 5d10 6s2 6p4 |
326.653
|
At_d_GW |
17 |
5d10 6s2 6p5 |
266.303
|
At_sv_GW |
25 |
5s2 5p6 5d10 6s2 6p5 |
328.597
|
Rn_d_GW |
18 |
5d10 6s2 6p6 |
268.546
|
Rn_sv_GW |
26 |
5s2 5p6 5d10 6s2 6p6 |
331.257
|
ExpandList of PBE potentials
|
Potential name |
Number of valence electrons |
Valence electron configuration |
ENAMX [eV]
|
H_GW |
1 |
1s1 |
300.0
|
H_h_GW |
1 |
1s1 |
700.0
|
He_GW |
2 |
1s2 |
405.78
|
Li_AE_GW |
3 |
1s2 2p1 |
433.699
|
Li_GW |
1 |
2s1 |
112.104
|
Li_sv_GW |
3 |
1s2 2p1 |
433.699
|
Be_GW |
2 |
2s1.9999 2p0.001 |
247.543
|
Be_sv_GW |
4 |
1s2 2p2 |
537.454
|
B_GW |
3 |
2s2 2p1 |
318.614
|
C_GW |
4 |
2s2 2p2 |
413.992
|
C_GW_new |
4 |
2s2 2p2 |
413.992
|
C_h_GW |
4 |
2s2 2p2 |
741.689
|
N_GW |
5 |
2s2 2p3 |
420.902
|
N_GW_new |
5 |
2s2 2p3 |
420.902
|
N_h_GW |
5 |
2s2 2p3 |
755.582
|
N_s_GW |
5 |
2s2 2p3 |
296.495
|
O_GW |
6 |
2s2 2p4 |
414.635
|
O_GW_new |
6 |
2s2 2p4 |
434.431
|
O_h_GW |
6 |
2s2 2p4 |
765.519
|
O_s_GW |
6 |
2s2 2p4 |
334.664
|
F_GW |
7 |
2s2 2p5 |
487.698
|
F_GW_new |
7 |
2s2 2p5 |
487.698
|
F_h_GW |
7 |
2s2 2p5 |
848.626
|
Ne_GW |
8 |
2s2 2p6 |
432.275
|
Ne_s_GW |
8 |
2s2 2p6 |
318.26
|
Na_sv_GW |
9 |
2s2 2p6 3p1 |
372.853
|
Mg_GW |
2 |
3s2 |
126.143
|
Mg_pv_GW |
8 |
2p6 3s2 |
403.929
|
Mg_sv_GW |
10 |
2s2 2p6 3d2 |
429.893
|
Al_GW |
3 |
3s2 3p1 |
240.3
|
Al_sv_GW |
11 |
2s2 2p6 3s2 3p1 |
411.109
|
Si_GW |
4 |
3s2 3p2 |
245.345
|
Si_sv_GW |
12 |
2s2 2p6 3s2 3p2 |
547.578
|
P_GW |
5 |
3s2 3p3 |
255.04
|
S_GW |
6 |
3s2 3p4 |
258.689
|
Cl_GW |
7 |
3s2 3p5 |
262.472
|
Ar_GW |
8 |
3s2 3p6 |
290.599
|
K_sv_GW |
9 |
3s2 3p6 3d1 |
248.998
|
Ca_sv_GW |
10 |
3s2 3p6 3d2 |
281.43
|
Sc_sv_GW |
11 |
3s2 3p6 3d3 |
378.961
|
Ti_sv_GW |
12 |
3s2 3p6 3d4 |
383.774
|
V_sv_GW |
13 |
3s2 3p6 3d5 |
382.321
|
Cr_sv_GW |
14 |
3s2 3p6 3d6 |
384.932
|
Mn_GW |
7 |
3d6 4s1 |
278.466
|
Mn_sv_GW |
15 |
3s2 3p6 3d7 |
384.627
|
Fe_GW |
8 |
3d7 4s1 |
321.007
|
Fe_sv_GW |
16 |
3s2 3p6 3d8 |
387.837
|
Co_GW |
9 |
3d8 4s1 |
323.4
|
Co_sv_GW |
17 |
3s2 3p6 3d9 |
387.491
|
Ni_GW |
10 |
3d9 4s1 |
357.323
|
Ni_sv_GW |
18 |
3s2 3p6 3d10 |
389.645
|
Cu_GW |
11 |
3d10 4s1 |
417.039
|
Cu_sv_GW |
19 |
3s2 3p6 3d10 4s1 |
391.688
|
Zn_GW |
12 |
3d10 4s2 |
328.191
|
Zn_sv_GW |
20 |
3s2 3p6 3d10 4s2 |
401.665
|
Ga_GW |
3 |
4s2 4p1 |
134.678
|
Ga_d_GW |
13 |
3d10 4s2 4p1 |
404.602
|
Ga_sv_GW |
21 |
3s2 3p6 3d10 4s2 4p1 |
404.602
|
Ge_GW |
4 |
4s2 4p2 |
173.807
|
Ge_d_GW |
14 |
3d10 4s2 4p2 |
375.434
|
Ge_sv_GW |
22 |
3s2 3p6 3d10 4s2 4p2 |
410.425
|
As_GW |
5 |
4s2 4p3 |
208.702
|
As_sv_GW |
23 |
3s2 3p6 3d10 4s2 4p3 |
415.313
|
Se_GW |
6 |
4s2 4p4 |
211.555
|
Se_sv_GW |
24 |
3s2 3p6 3d10 4s2 4p4 |
469.344
|
Br_GW |
7 |
4s2 4p5 |
216.285
|
Br_sv_GW |
25 |
3s2 3p6 3d10 4s2 4p5 |
475.692
|
Kr_GW |
8 |
4s2 4p6 |
252.232
|
Rb_sv_GW |
9 |
4s2 4p6 4d1 |
221.197
|
Sr_sv_GW |
10 |
4s2 4p6 4d2 |
224.817
|
Y_sv_GW |
11 |
4s2 4p6 4d3 |
339.758
|
Zr_sv_GW |
12 |
4s2 4p6 4d4 |
346.364
|
Nb_sv_GW |
13 |
4s2 4p6 4d5 |
353.872
|
Mo_sv_GW |
14 |
4s2 4p6 4d6 |
344.914
|
Tc_sv_GW |
15 |
4s2 4p6 4d7 |
351.044
|
Ru_sv_GW |
16 |
4s2 4p6 4d8 |
348.106
|
Rh_GW |
9 |
4d8 5s1 |
247.408
|
Rh_sv_GW |
17 |
4s2 4p6 4d9 |
351.206
|
Pd_GW |
10 |
4d9 5s1 |
250.925
|
Pd_sv_GW |
18 |
4s2 4p6 4d10 |
356.093
|
Ag_GW |
11 |
4d10 5s1 |
249.844
|
Ag_sv_GW |
19 |
4s2 4p6 4d11 |
354.43
|
Cd_GW |
12 |
4d10 5s2 |
254.045
|
Cd_sv_GW |
20 |
4s2 4p6 4d10 5s2 |
361.806
|
In_d_GW |
13 |
4d10 5s2 5p1 |
278.624
|
In_sv_GW |
21 |
4s2 4p6 4d10 5s2 5p1 |
366.771
|
Sn_d_GW |
14 |
4d10 5s2 5p2 |
260.066
|
Sn_sv_GW |
22 |
4s2 4p6 4d10 5s2 5p2 |
368.778
|
Sb_GW |
5 |
5s2 5p3 |
172.069
|
Sb_d_GW |
15 |
4d10 5s2 5p3 |
263.1
|
Sb_sv_GW |
23 |
4s2 4p6 4d10 5s2 5p3 |
372.491
|
Te_GW |
6 |
5s2 5p4 |
174.982
|
Te_sv_GW |
24 |
4s2 4p6 4d10 5s2 5p4 |
376.618
|
I_GW |
7 |
5s2 5p5 |
175.647
|
I_sv_GW |
25 |
4s2 4p6 4d10 5s2 5p5 |
381.674
|
Xe_GW |
8 |
5s2 5p6 |
179.547
|
Xe_sv_GW |
26 |
4s2 4p6 4d10 5s2 5p6 |
400.476
|
Cs_sv_GW |
9 |
5s2 5p6 5d1 |
198.101
|
Ba_sv_GW |
10 |
5s2 5p6 5d2 |
237.515
|
La_GW |
11 |
4f0.2 5s2 5p6 5d0.8 6s2 |
313.688
|
Ce_GW |
12 |
4f1 5s2 5p6 5d1 6s2 |
304.625
|
Hf_sv_GW |
12 |
5s2 5p6 5d4 |
282.964
|
Ta_sv_GW |
13 |
5s2 5p6 5d5 |
286.008
|
W_sv_GW |
14 |
5s2 5p6 5d6 |
317.132
|
Re_sv_GW |
15 |
5s2 5p6 5d7 |
317.012
|
Os_sv_GW |
16 |
5s2 5p6 5d8 |
319.773
|
Ir_sv_GW |
17 |
5s2 5p6 5d9 |
319.843
|
Pt_GW |
10 |
5d9 6s1 |
248.716
|
Pt_sv_GW |
18 |
5s2 5p6 5d10 |
323.669
|
Au_GW |
11 |
5d10 6s1 |
248.344
|
Au_sv_GW |
19 |
5s2 5p6 5d11 |
306.658
|
Hg_sv_GW |
20 |
5s2 5p6 5d10 6s2 |
312.028
|
Tl_d_GW |
15 |
5s2 5d10 6s2 6p1 |
237.053
|
Tl_sv_GW |
21 |
5s2 5p6 5d10 6s2 6p1 |
316.583
|
Pb_d_GW |
16 |
5s2 5d10 6s2 6p2 |
237.809
|
Pb_sv_GW |
22 |
5s2 5p6 5d10 6s2 6p2 |
317.193
|
Bi_GW |
5 |
6s2 6p3 |
146.53
|
Bi_d_GW |
17 |
5s2 5d10 6s2 6p3 |
261.876
|
Bi_sv_GW |
23 |
5s2 5p6 5d10 6s2 6p3 |
323.513
|
Po_d_GW |
18 |
5s2 5d10 6s2 6p4 |
267.847
|
Po_sv_GW |
24 |
5s2 5p6 5d10 6s2 6p4 |
326.618
|
At_d_GW |
17 |
5d10 6s2 6p5 |
266.251
|
At_sv_GW |
25 |
5s2 5p6 5d10 6s2 6p5 |
328.529
|
Rn_d_GW |
18 |
5d10 6s2 6p6 |
268.495
|
Rn_sv_GW |
26 |
5s2 5p6 5d10 6s2 6p6 |
331.173
|
potpaw.52
PBE and LDA PAW datasets version 52, including early GW variety (snapshot 19-04-2012).
When read by VASP these files yield identical results as the files distributed in 2012. The POTCAR files, however, differ from previous versions:
- the TITLE string is set to the directory in which the POTCAR file reside for: B_GW Br_GW Cd_GW Cd_pv_GW Cd_sv_GW F_GW_new Ge_GW H_AE Ne_GW_soft O_GW_new Pb_d_GW.
- For PBE GW the TITLE string has been updated from PAW to PAW_PBE.
- HASH key added to all POTCAR files.
For calculations involving mainly occupied states
ExpandList of LDA potentials
|
Potential name |
Number of valence electrons |
Valence electron configuration |
ENAMX [eV]
|
H |
1 |
1s1 |
250.0
|
H.25 |
0.25 |
1s0.25 |
250.0
|
H.33 |
0.33 |
1s0.33 |
250.0
|
H.42 |
0.42 |
1s0.42 |
250.0
|
H.5 |
0.5 |
1s0.5 |
250.0
|
H.58 |
0.58 |
1s0.58 |
250.0
|
H.66 |
0.66 |
1s0.66 |
250.0
|
H.75 |
0.75 |
1s0.75 |
250.0
|
H1.25 |
1.25 |
1s1.25 |
250.0
|
H1.33 |
1.33 |
1s1.33 |
250.0
|
H1.5 |
1.5 |
1s1.5 |
250.0
|
H1.66 |
1.66 |
1s1.66 |
250.0
|
H1.75 |
1.75 |
1s1.75 |
250.0
|
H_AE |
1 |
1s1 |
1000.0
|
H_h |
1 |
1s1 |
700.0
|
H_s |
1 |
1s1 |
200.0
|
He |
2 |
1s2 |
477.779
|
Li |
1 |
2s1 |
140.0
|
Li_sv |
3 |
1s2 2s1 |
498.387
|
Be |
2 |
2s1.9999 2p0.001 |
247.951
|
Be_sv |
4 |
1s2 2s1.9999 2p0.001 |
308.45
|
B |
3 |
2s2 2p1 |
318.762
|
B_h |
3 |
2s2 2p1 |
700.0
|
B_s |
3 |
2s2 2p1 |
269.251
|
C |
4 |
2s2 2p2 |
400.0
|
C_h |
4 |
2s2 2p2 |
700.0
|
C_s |
4 |
2s2 2p2 |
273.704
|
N |
5 |
2s2 2p3 |
400.0
|
N_h |
5 |
2s2 2p3 |
700.0
|
N_s |
5 |
2s2 2p3 |
279.424
|
O |
6 |
2s2 2p4 |
400.0
|
O_h |
6 |
2s2 2p4 |
700.0
|
O_s |
6 |
2s2 2p4 |
282.604
|
F |
7 |
2s2 2p5 |
400.0
|
F_h |
7 |
2s2 2p5 |
700.0
|
F_s |
7 |
2s2 2p5 |
289.647
|
Ne |
8 |
2s2 2p6 |
343.403
|
Na |
1 |
3s1 |
101.956
|
Na_pv |
7 |
2p6 3s1 |
259.494
|
Na_sv |
9 |
2s2 2p6 3s1 |
644.874
|
Mg |
2 |
3s1.999 3p0.001 |
213.415
|
Mg_pv |
8 |
2p6 3s2 |
403.538
|
Mg_sv |
10 |
2s2 2p6 3s2 |
473.54
|
Al |
3 |
3s2 3p1 |
240.957
|
Si |
4 |
3s2 3p2 |
245.704
|
P |
5 |
3s2 3p3 |
255.155
|
P_h |
5 |
3s2 3p3 |
390.903
|
S |
6 |
3s2 3p4 |
258.602
|
S_h |
6 |
3s2 3p4 |
402.84
|
Cl |
7 |
3s2 3p5 |
262.25
|
Cl_h |
7 |
3s2 3p5 |
409.272
|
Ar |
8 |
3s2 3p6 |
266.101
|
K_pv |
7 |
3p6 4s1 |
116.596
|
K_sv |
9 |
3s2 3p6 4s1 |
259.279
|
Ca_pv |
8 |
3p6 4s2 |
119.552
|
Ca_sv |
10 |
3s2 3p6 4s2 |
266.727
|
Sc |
3 |
3d2 4s1 |
155.006
|
Sc_sv |
11 |
3s2 3p6 3d2 4s1 |
222.7
|
Ti |
4 |
3d3 4s1 |
178.52
|
Ti_pv |
10 |
3p6 3d3 4s1 |
222.435
|
Ti_sv |
12 |
3s2 3p6 3d3 4s1 |
274.719
|
V |
5 |
3d4 4s1 |
192.706
|
V_pv |
11 |
3p6 3d4 4s1 |
263.722
|
V_sv |
13 |
3s2 3p6 3d4 4s1 |
263.722
|
Cr |
6 |
3d5 4s1 |
227.202
|
Cr_pv |
12 |
3p6 3d5 4s1 |
265.753
|
Cr_sv |
14 |
3s2 3p6 3d5 4s1 |
395.443
|
Mn |
7 |
3d6 4s1 |
269.944
|
Mn_pv |
13 |
3p6 3d6 4s1 |
269.944
|
Mn_sv |
15 |
3s2 3p6 3d6 4s1 |
387.112
|
Fe |
8 |
3d7 4s1 |
267.969
|
Fe_pv |
14 |
3p6 3d7 4s1 |
293.303
|
Fe_sv |
16 |
3s2 3p6 3d7 4s1 |
390.513
|
Co |
9 |
3d8 4s1 |
268.056
|
Co_pv |
15 |
3p6 3d8 4s1 |
270.871
|
Co_sv |
17 |
3s2 3p6 3d8 4s1 |
390.343
|
Ni |
10 |
3d9 4s1 |
269.618
|
Ni_pv |
16 |
3p6 3d9 4s1 |
367.726
|
Cu |
11 |
3d10 4s1 |
295.521
|
Cu_pv |
17 |
3p6 3d10 4s1 |
368.406
|
Zn |
12 |
3d10 4s2 |
276.847
|
Ga |
3 |
4s2 4p1 |
134.8
|
Ga_d |
13 |
3d10 4s2 4p1 |
282.829
|
Ga_h |
13 |
3d10 4s2 4p1 |
404.723
|
Ge |
4 |
4s2 4p2 |
173.969
|
Ge_d |
14 |
3d10 4s2 4p2 |
310.448
|
Ge_h |
14 |
3d10 4s2 4p2 |
410.604
|
As |
5 |
4s2 4p3 |
208.87
|
As_d |
15 |
3d10 4s2 4p3 |
288.762
|
Se |
6 |
4s2 4p4 |
211.602
|
Br |
7 |
4s2 4p5 |
216.224
|
Kr |
8 |
4s2 4p6 |
185.392
|
Rb_pv |
7 |
4p6 4d0.001 5s0.999 |
122.21
|
Rb_sv |
9 |
4s2 4p6 4d0.001 5s0.999 |
220.215
|
Sr_sv |
10 |
4s2 4p6 4d0.001 5s1.999 |
226.327
|
Y_sv |
11 |
4s2 4p6 4d2 5s1 |
202.554
|
Zr_sv |
12 |
4s2 4p6 4d3 5s1 |
230.037
|
Nb_pv |
11 |
4p6 4d4 5s1 |
207.263
|
Nb_sv |
13 |
4s2 4p6 4d4 5s1 |
293.304
|
Mo |
6 |
4d5 5s1 |
224.535
|
Mo_pv |
12 |
4p6 4d5 5s1 |
224.535
|
Mo_sv |
14 |
4s2 4p6 4d5 5s1 |
236.514
|
Tc |
7 |
4d6 5s1 |
228.636
|
Tc_pv |
13 |
4p6 4d6 5s1 |
263.345
|
Tc_sv |
15 |
4s2 4p6 4d6 5s1 |
318.479
|
Ru |
8 |
4d7 5s1 |
213.221
|
Ru_pv |
14 |
4p6 4d7 5s1 |
239.907
|
Ru_sv |
16 |
4s2 4p6 4d7 5s1 |
318.687
|
Rh |
9 |
4d8 5s1 |
228.926
|
Rh_pv |
15 |
4p6 4d8 5s1 |
247.321
|
Pd |
10 |
4d9 5s1 |
250.832
|
Pd_pv |
16 |
4p6 4d9 5s1 |
250.832
|
Ag |
11 |
4d10 5s1 |
249.752
|
Ag_pv |
17 |
4p6 4d10 5s1 |
297.68
|
Cd |
12 |
4d10 5s2 |
274.265
|
In |
3 |
5s2 5p1 |
96.062
|
In_d |
13 |
4d10 5s2 5p1 |
239.196
|
Sn |
4 |
5s2 5p2 |
103.318
|
Sn_d |
14 |
4d10 5s2 5p2 |
241.107
|
Sb |
5 |
5s2 5p3 |
172.301
|
Te |
6 |
5s2 5p4 |
175.144
|
I |
7 |
5s2 5p5 |
175.712
|
Xe |
8 |
5s2 5p6 |
153.021
|
Cs_sv |
9 |
5s2 5p6 6s1 |
220.727
|
Ba_sv |
10 |
5s2 5p6 5d0.001 6s1.999 |
186.981
|
La |
11 |
4f0.0001 5s2 5p6 5d0.9999 6s2 |
219.044
|
La_s |
9 |
4f0.0001 5p6 5d0.9999 6s2 |
136.594
|
Ce |
12 |
4f1 5s2 5p6 5d1 6s2 |
273.088
|
Ce_h |
12 |
4f1 5s2 5p6 5d1 6s2 |
299.927
|
Hf |
4 |
5d3 6s1 |
220.431
|
Hf_pv |
10 |
5p6 5d3 6s1 |
220.431
|
Hf_sv |
12 |
5s2 5p6 5d4 |
237.414
|
Ta |
5 |
5d4 6s1 |
223.759
|
Ta_pv |
11 |
5p6 5d4 6s1 |
223.759
|
W |
6 |
5d5 6s1 |
223.126
|
W_pv |
12 |
5p6 5d5 6s1 |
223.126
|
Re |
7 |
5d6 6s1 |
226.25
|
Re_pv |
13 |
5p6 5d6 6s1 |
226.25
|
Os |
8 |
5d7 6s1 |
228.023
|
Os_pv |
14 |
5p6 5d7 6s1 |
228.023
|
Ir |
9 |
5d8 6s1 |
210.837
|
Pt |
10 |
5d9 6s1 |
230.228
|
Pt_pv |
16 |
5p6 5d9 6s1 |
294.53
|
Au |
11 |
5d10 6s1 |
229.869
|
Hg |
12 |
5d10 6s2 |
233.142
|
Tl |
3 |
6s2 6p1 |
90.239
|
Tl_d |
13 |
5d10 6s2 6p1 |
237.001
|
Pb |
4 |
6s2 6p2 |
98.039
|
Pb_d |
14 |
5d10 6s2 6p2 |
237.817
|
Bi |
5 |
6s2 6p3 |
105.071
|
Bi_d |
15 |
5d10 6s2 6p3 |
242.856
|
Po |
6 |
6s2 6p4 |
159.801
|
Po_d |
16 |
5d10 6s2 6p4 |
264.606
|
At |
7 |
6s2 6p5 |
161.481
|
At_d |
17 |
5d10 6s2 6p5 |
266.303
|
Rn |
8 |
6s2 6p6 |
152.086
|
Fr_sv |
9 |
6s2 6p6 7s1 |
214.489
|
Ra_sv |
10 |
6s2 6p6 7s2 |
237.216
|
Ac |
11 |
5f0.0001 6s2 6p6 6d0.9999 7s2 |
170.048
|
Th |
12 |
5f1 6s2 6p6 6d1 7s2 |
247.389
|
Th_s |
10 |
5f1 6p6 6d1 7s2 |
169.575
|
Pa |
13 |
5f1 6s2 6p6 6d2 7s2 |
252.31
|
Pa_s |
11 |
5f1 6p6 6d2 7s2 |
193.642
|
U |
14 |
5f2 6s2 6p6 6d2 7s2 |
252.603
|
U_s |
14 |
5f2 6s2 6p6 6d2 7s2 |
209.218
|
Np |
15 |
5f3 6s2 6p6 6d2 7s2 |
254.349
|
Np_s |
15 |
5f3 6s2 6p6 6d2 7s2 |
213.932
|
Pu |
16 |
5f4 6s2 6p6 6d2 7s2 |
254.436
|
Pu_s |
16 |
5f4 6s2 6p6 6d2 7s2 |
211.493
|
Am |
17 |
5f5 6s2 6p6 6d2 7s2 |
255.953
|
Cm |
18 |
5f6 6s2 6p6 6d2 7s2 |
258.027
|
ExpandList of PBE potentials
|
Potential name |
Number of valence electrons |
Valence electron configuration |
ENAMX [eV]
|
H |
1 |
1s1 |
250.0
|
H.25 |
0.25 |
1s0.25 |
250.0
|
H.33 |
0.33 |
1s0.33 |
250.0
|
H.42 |
0.42 |
1s0.42 |
250.0
|
H.5 |
0.5 |
1s0.5 |
250.0
|
H.58 |
0.58 |
1s0.58 |
250.0
|
H.66 |
0.66 |
1s0.66 |
250.0
|
H.75 |
0.75 |
1s0.75 |
250.0
|
H1.25 |
1.25 |
1s1.25 |
457.521
|
H1.33 |
1.33 |
1s1.33 |
250.0
|
H1.5 |
1.5 |
1s1.5 |
250.0
|
H1.66 |
1.66 |
1s1.66 |
250.0
|
H1.75 |
1.75 |
1s1.75 |
250.0
|
H_AE |
1 |
1s1 |
1000.0
|
H_h |
1 |
1s1 |
700.0
|
H_s |
1 |
1s1 |
200.0
|
He |
2 |
1s2 |
478.896
|
Li |
1 |
2s1 |
140.0
|
Li_sv |
3 |
1s2 2s1 |
499.034
|
Be |
2 |
2s1.99 2p0.01 |
247.543
|
Be_sv |
4 |
1s2 2s1.99 2p0.01 |
308.768
|
B |
3 |
2s2 2p1 |
318.614
|
B_h |
3 |
2s2 2p1 |
700.0
|
B_s |
3 |
2s2 2p1 |
269.245
|
C |
4 |
2s2 2p2 |
400.0
|
C_h |
4 |
2s2 2p2 |
700.0
|
C_s |
4 |
2s2 2p2 |
273.911
|
N |
5 |
2s2 2p3 |
400.0
|
N_h |
5 |
2s2 2p3 |
700.0
|
N_s |
5 |
2s2 2p3 |
279.692
|
O |
6 |
2s2 2p4 |
400.0
|
O_h |
6 |
2s2 2p4 |
700.0
|
O_s |
6 |
2s2 2p4 |
282.853
|
F |
7 |
2s2 2p5 |
400.0
|
F_h |
7 |
2s2 2p5 |
700.0
|
F_s |
7 |
2s2 2p5 |
289.837
|
Ne |
8 |
2s2 2p6 |
343.606
|
Na |
1 |
3s1 |
101.968
|
Na_pv |
7 |
2p6 3s1 |
259.561
|
Na_sv |
9 |
2s2 2p6 3s1 |
645.64
|
Mg |
2 |
3s2 |
126.143
|
Mg_pv |
8 |
2p6 3s2 |
403.929
|
Mg_sv |
10 |
2s2 2p6 3s2 |
495.223
|
Al |
3 |
3s2 3p1 |
240.3
|
Si |
4 |
3s2 3p2 |
245.345
|
P |
5 |
3s2 3p3 |
255.04
|
P_h |
5 |
3s2 3p3 |
390.202
|
S |
6 |
3s2 3p4 |
258.689
|
S_h |
6 |
3s2 3p4 |
402.436
|
Cl |
7 |
3s2 3p5 |
262.472
|
Cl_h |
7 |
3s2 3p5 |
409.136
|
Ar |
8 |
3s2 3p6 |
266.408
|
K_pv |
7 |
3p6 4s1 |
116.731
|
K_sv |
9 |
3s2 3p6 4s1 |
259.264
|
Ca_pv |
8 |
3p6 4s2 |
119.559
|
Ca_sv |
10 |
3s2 3p6 4s2 |
266.622
|
Sc |
3 |
3d2 4s1 |
154.763
|
Sc_sv |
11 |
3s2 3p6 3d2 4s1 |
222.66
|
Ti |
4 |
3d3 4s1 |
178.33
|
Ti_pv |
10 |
3p6 3d3 4s1 |
222.335
|
Ti_sv |
12 |
3s2 3p6 3d3 4s1 |
274.61
|
V |
5 |
3d4 4s1 |
192.543
|
V_pv |
11 |
3p6 3d4 4s1 |
263.673
|
V_sv |
13 |
3s2 3p6 3d4 4s1 |
263.673
|
Cr |
6 |
3d5 4s1 |
227.08
|
Cr_pv |
12 |
3p6 3d5 4s1 |
265.681
|
Cr_sv |
14 |
3s2 3p6 3d5 4s1 |
395.471
|
Mn |
7 |
3d6 4s1 |
269.864
|
Mn_pv |
13 |
3p6 3d6 4s1 |
269.864
|
Mn_sv |
15 |
3s2 3p6 3d6 4s1 |
387.187
|
Fe |
8 |
3d7 4s1 |
267.882
|
Fe_pv |
14 |
3p6 3d7 4s1 |
293.238
|
Fe_sv |
16 |
3s2 3p6 3d7 4s1 |
390.558
|
Co |
9 |
3d8 4s1 |
267.968
|
Co_pv |
15 |
3p6 3d8 4s1 |
271.042
|
Co_sv |
17 |
3s2 3p6 3d8 4s1 |
390.362
|
Ni |
10 |
3d9 4s1 |
269.532
|
Ni_pv |
16 |
3p6 3d9 4s1 |
367.986
|
Cu |
11 |
3d10 4s1 |
295.446
|
Cu_pv |
17 |
3p6 3d10 4s1 |
368.648
|
Zn |
12 |
3d10 4s2 |
276.723
|
Ga |
3 |
4s2 4p1 |
134.678
|
Ga_d |
13 |
3d10 4s2 4p1 |
282.691
|
Ga_h |
13 |
3d10 4s2 4p1 |
404.601
|
Ge |
4 |
4s2 4p2 |
173.807
|
Ge_d |
14 |
3d10 4s2 4p2 |
310.294
|
Ge_h |
14 |
3d10 4s2 4p2 |
410.425
|
As |
5 |
4s2 4p3 |
208.702
|
As_d |
15 |
3d10 4s2 4p3 |
288.651
|
Se |
6 |
4s2 4p4 |
211.555
|
Br |
7 |
4s2 4p5 |
216.285
|
Kr |
8 |
4s2 4p6 |
185.331
|
Rb_pv |
7 |
4p6 4d0.001 5s0.999 |
121.882
|
Rb_sv |
9 |
4s2 4p6 4d0.001 5s0.999 |
220.112
|
Sr_sv |
10 |
4s2 4p6 4d0.001 5s1.999 |
229.353
|
Y_sv |
11 |
4s2 4p6 4d2 5s1 |
202.626
|
Zr_sv |
12 |
4s2 4p6 4d3 5s1 |
229.898
|
Nb_pv |
11 |
4p6 4d4 5s1 |
208.608
|
Nb_sv |
13 |
4s2 4p6 4d4 5s1 |
293.235
|
Mo |
6 |
4d5 5s1 |
224.584
|
Mo_pv |
12 |
4p6 4d5 5s1 |
224.584
|
Mo_sv |
14 |
4s2 4p6 4d5 5s1 |
242.676
|
Tc |
7 |
4d6 5s1 |
228.694
|
Tc_pv |
13 |
4p6 4d6 5s1 |
263.523
|
Tc_sv |
15 |
4s2 4p6 4d6 5s1 |
318.703
|
Ru |
8 |
4d7 5s1 |
213.271
|
Ru_pv |
14 |
4p6 4d7 5s1 |
240.049
|
Ru_sv |
16 |
4s2 4p6 4d7 5s1 |
318.855
|
Rh |
9 |
4d8 5s1 |
228.996
|
Rh_pv |
15 |
4p6 4d8 5s1 |
247.408
|
Pd |
10 |
4d9 5s1 |
250.925
|
Pd_pv |
16 |
4p6 4d9 5s1 |
250.925
|
Ag |
11 |
4d10 5s1 |
249.844
|
Ag_pv |
17 |
4p6 4d10 5s1 |
297.865
|
Cd |
12 |
4d10 5s2 |
274.336
|
In |
3 |
5s2 5p1 |
95.934
|
In_d |
13 |
4d10 5s2 5p1 |
239.211
|
Sn |
4 |
5s2 5p2 |
103.236
|
Sn_d |
14 |
4d10 5s2 5p2 |
241.083
|
Sb |
5 |
5s2 5p3 |
172.069
|
Te |
6 |
5s2 5p4 |
174.982
|
I |
7 |
5s2 5p5 |
175.647
|
Xe |
8 |
5s2 5p6 |
153.118
|
Cs_sv |
9 |
5s2 5p6 6s1 |
220.318
|
Ba_sv |
10 |
5s2 5p6 5d0.01 6s1.99 |
187.181
|
La |
11 |
4f0.0001 5s2 5p6 5d0.9999 6s2 |
219.292
|
La_s |
9 |
5p6 5d1 6s2 |
136.53
|
Ce |
12 |
4f1 5s2 5p6 5d1 6s2 |
273.042
|
Ce_3 |
11 |
5s2 5p6 5d1 6s2 |
176.506
|
Ce_h |
12 |
4f1 5s2 5p6 5d1 6s2 |
299.9
|
Pr |
13 |
4f2 5s2 5p6 5d1 6s2 |
272.941
|
Pr_3 |
11 |
5s2 5p6 5d1 6s2 |
181.719
|
Nd |
14 |
4f3 5s2 5p6 5d1 6s2 |
253.189
|
Nd_3 |
11 |
5s2 5p6 5d1 6s2 |
182.619
|
Pm |
15 |
4f4 5s2 5p6 5d1 6s2 |
258.627
|
Pm_3 |
11 |
5s2 5p6 5d1 6s2 |
176.959
|
Sm |
16 |
4f5 5s2 5p6 5d1 6s2 |
257.515
|
Sm_3 |
11 |
5s2 5p6 5d1 6s2 |
177.087
|
Eu |
17 |
4f7 5s2 5p6 6s2 |
249.668
|
Eu_2 |
8 |
5p6 6s2 |
99.328
|
Eu_3 |
9 |
5p6 5d1 6s2 |
129.057
|
Gd |
18 |
4f7 5s2 5p6 5d1 6s2 |
256.472
|
Gd_3 |
9 |
5p6 5d1 6s2 |
154.332
|
Tb |
19 |
4f8 5s2 5p6 5d1 6s2 |
264.824
|
Tb_3 |
9 |
5p6 5d1 6s2 |
155.613
|
Dy |
20 |
4f9 5s2 5p6 5d1 6s2 |
255.467
|
Dy_3 |
9 |
5p6 5d1 6s2 |
155.713
|
Ho |
21 |
4f10 5s2 5p6 5d1 6s2 |
257.168
|
Ho_3 |
9 |
5p6 5d1 6s2 |
154.137
|
Er |
22 |
4f11 5s2 5p6 5d1 6s2 |
298.116
|
Er_2 |
8 |
5p6 6s2 |
119.75
|
Er_3 |
9 |
5p6 5d1 6s2 |
155.037
|
Tm |
23 |
4f12 5s2 5p6 5d1 6s2 |
257.42
|
Tm_3 |
9 |
5p6 5d1 6s2 |
149.221
|
Yb |
24 |
4f14 5s2 5p6 6s2 |
253.028
|
Yb_2 |
8 |
5p6 6s2 |
112.578
|
Lu |
25 |
4f14 5s2 5p6 5d1 6s2 |
255.695
|
Lu_3 |
9 |
5p6 5d1 6s2 |
154.992
|
Hf |
4 |
5d3 6s1 |
220.334
|
Hf_pv |
10 |
5p6 5d3 6s1 |
220.334
|
Hf_sv |
12 |
5s2 5p6 5d4 |
237.444
|
Ta |
5 |
5d4 6s1 |
223.667
|
Ta_pv |
11 |
5p6 5d4 6s1 |
223.667
|
W |
6 |
5d5 6s1 |
223.057
|
W_pv |
12 |
5p6 5d5 6s1 |
223.057
|
Re |
7 |
5d6 6s1 |
226.216
|
Re_pv |
13 |
5p6 5d6 6s1 |
226.216
|
Os |
8 |
5d7 6s1 |
228.022
|
Os_pv |
14 |
5p6 5d7 6s1 |
228.022
|
Ir |
9 |
5d8 6s1 |
210.864
|
Pt |
10 |
5d9 6s1 |
230.283
|
Pt_pv |
16 |
5p6 5d9 6s1 |
294.607
|
Au |
11 |
5d10 6s1 |
229.943
|
Hg |
12 |
5d10 6s2 |
233.204
|
Tl |
3 |
6s2 6p1 |
90.14
|
Tl_d |
13 |
5d10 6s2 6p1 |
237.053
|
Pb |
4 |
6s2 6p2 |
97.973
|
Pb_d |
14 |
5d10 6s2 6p2 |
237.835
|
Bi |
5 |
6s2 6p3 |
105.037
|
Bi_d |
15 |
5d10 6s2 6p3 |
242.839
|
Po |
6 |
6s2 6p4 |
159.707
|
Po_d |
16 |
5d10 6s2 6p4 |
264.565
|
At |
7 |
6s2 6p5 |
161.43
|
At_d |
17 |
5d10 6s2 6p5 |
266.251
|
Rn |
8 |
6s2 6p6 |
152.121
|
Fr_sv |
9 |
6s2 6p6 7s1 |
214.54
|
Ra_sv |
10 |
6s2 6p6 7s2 |
237.367
|
Ac |
11 |
6s2 6p6 6d1 7s2 |
172.351
|
Th |
12 |
5f1 6s2 6p6 6d1 7s2 |
247.306
|
Th_s |
10 |
5f1 6p6 6d1 7s2 |
169.363
|
Pa |
13 |
5f1 6s2 6p6 6d2 7s2 |
252.193
|
Pa_s |
11 |
5f1 6p6 6d2 7s2 |
193.466
|
U |
14 |
5f2 6s2 6p6 6d2 7s2 |
252.502
|
U_s |
14 |
5f2 6s2 6p6 6d2 7s2 |
209.23
|
Np |
15 |
5f3 6s2 6p6 6d2 7s2 |
254.26
|
Np_s |
15 |
5f3 6s2 6p6 6d2 7s2 |
207.713
|
Pu |
16 |
5f4 6s2 6p6 6d2 7s2 |
254.353
|
Pu_s |
16 |
5f4 6s2 6p6 6d2 7s2 |
207.83
|
Am |
17 |
5f5 6s2 6p6 6d2 7s2 |
255.875
|
Cm |
18 |
5f6 6s2 6p6 6d2 7s2 |
257.953
|
For calculations involving unoccupied states
ExpandList of LDA potentials
|
Potential name |
Number of valence electrons |
Valence electron configuration |
ENAMX [eV]
|
H_GW |
1 |
1s1 |
300.0
|
H_h_GW |
1 |
1s1 |
700.0
|
He_GW |
2 |
1s2 |
404.806
|
Li_AE_GW |
3 |
1s2 2p1 |
433.253
|
Li_GW |
1 |
2s1 |
112.417
|
Li_sv_GW |
3 |
1s2 2p1 |
433.253
|
Be_GW |
2 |
2s1.9999 2p0.001 |
247.951
|
Be_sv_GW |
4 |
1s2 2p2 |
536.216
|
B_GW |
3 |
2s2 2p1 |
318.762
|
C_GW |
4 |
2s2 2p2 |
413.992
|
C_GW_new |
4 |
2s2 2p2 |
413.992
|
N_GW |
5 |
2s2 2p3 |
420.681
|
N_GW_new |
5 |
2s2 2p3 |
420.681
|
N_s_GW |
5 |
2s2 2p3 |
296.222
|
O_GW |
6 |
2s2 2p4 |
414.315
|
O_GW_new |
6 |
2s2 2p4 |
433.745
|
O_s_GW |
6 |
2s2 2p4 |
334.366
|
F_GW |
7 |
2s2 2p5 |
487.335
|
F_GW_new |
7 |
2s2 2p5 |
487.335
|
Ne_GW |
8 |
2s2 2p6 |
317.594
|
Ne_GW_soft |
8 |
2s2 2p6 |
317.594
|
Na_sv_GW |
9 |
2s2 2p6 3d1 |
260.372
|
Mg_GW |
2 |
3s2 |
126.671
|
Mg_pv_GW |
8 |
2p6 3s2 |
403.538
|
Mg_sv_GW |
10 |
2s2 2p6 3d2 |
430.099
|
Al_GW |
3 |
3s2 3p1 |
240.957
|
Al_sv_GW |
11 |
2s2 2p6 3s2 3p1 |
411.007
|
Si_GW |
4 |
3s2 3p2 |
245.704
|
Si_sv_GW |
12 |
2s2 2p6 3s2 3p2 |
546.548
|
P_GW |
5 |
3s2 3p3 |
255.155
|
S_GW |
6 |
3s2 3p4 |
258.602
|
Cl_GW |
7 |
3s2 3p5 |
262.25
|
Ar_GW |
8 |
3s2 3p6 |
266.101
|
K_sv_GW |
9 |
3s2 3p6 3d1 |
248.606
|
Ca_sv_GW |
10 |
3s2 3p6 3d2 |
281.209
|
Sc_sv_GW |
11 |
3s2 3p6 3d3 |
284.878
|
Ti_sv_GW |
12 |
3s2 3p6 3d4 |
285.665
|
V_sv_GW |
13 |
3s2 3p6 3d5 |
322.537
|
Cr_sv_GW |
14 |
3s2 3p6 3d6 |
327.752
|
Mn_GW |
7 |
3d6 4s1 |
278.537
|
Mn_sv_GW |
15 |
3s2 3p6 3d7 |
357.618
|
Fe_GW |
8 |
3d7 4s1 |
321.044
|
Fe_sv_GW |
16 |
3s2 3p6 3d8 |
364.41
|
Co_GW |
9 |
3d8 4s1 |
323.447
|
Co_sv_GW |
17 |
3s2 3p6 3d9 |
363.483
|
Ni_GW |
10 |
3d9 4s1 |
357.352
|
Ni_sv_GW |
18 |
3s2 3p6 3d10 |
413.158
|
Cu_GW |
11 |
3d10 4s1 |
417.032
|
Cu_pv_GW |
17 |
3p6 3d10 4s1 |
466.991
|
Zn_GW |
12 |
3d10 4s2 |
328.312
|
Zn_pv_GW |
18 |
3p6 3d10 4s2 |
360.353
|
Zn_sv_GW |
20 |
3s2 3p6 3d12 |
496.249
|
Ga_GW |
3 |
4s2 4p1 |
134.8
|
Ga_d_GW |
13 |
3d10 4s2 4p1 |
404.723
|
Ga_pv_GW |
19 |
3p6 3d10 4s2 4p1 |
422.753
|
Ga_sv_GW |
21 |
3s2 3p6 3d10 4s2 4p1 |
503.451
|
Ge_GW |
4 |
4s2 4p2 |
173.969
|
Ge_d_GW |
14 |
3d10 4s2 4p2 |
310.448
|
Ge_sv_GW |
22 |
3s2 3p6 3d10 4s2 4p2 |
454.654
|
As_GW |
5 |
4s2 4p3 |
208.87
|
Se_GW |
6 |
4s2 4p4 |
211.602
|
Br_GW |
7 |
4s2 4p5 |
216.224
|
Kr_GW |
8 |
4s2 4p6 |
185.392
|
Rb_sv_GW |
9 |
4s2 4p6 4d1 |
220.92
|
Sr_sv_GW |
10 |
4s2 4p6 4d2 |
224.532
|
Y_sv_GW |
11 |
4s2 4p6 4d3 |
229.027
|
Zr_sv_GW |
12 |
4s2 4p6 4d4 |
282.169
|
Nb_sv_GW |
13 |
4s2 4p6 4d5 |
285.574
|
Mo_sv_GW |
14 |
4s2 4p6 4d6 |
311.692
|
Tc_sv_GW |
15 |
4s2 4p6 4d7 |
317.903
|
Ru_pv_GW |
14 |
4p6 4d7 5s1 |
239.907
|
Ru_sv_GW |
16 |
4s2 4p6 4d8 |
320.997
|
Rh_GW |
9 |
4d8 5s1 |
247.321
|
Rh_pv_GW |
15 |
4p6 4d8 5s1 |
247.321
|
Rh_sv_GW |
17 |
4s2 4p6 4d9 |
319.891
|
Pd_GW |
10 |
4d9 5s1 |
250.832
|
Ag_GW |
11 |
4d10 5s1 |
249.752
|
Cd_GW |
12 |
4d10 5s2 |
253.99
|
Cd_pv_GW |
18 |
4p6 4d10 5s2 |
396.576
|
Cd_sv_GW |
20 |
4s4 4p6 4d10 |
650.91
|
In_d_GW |
13 |
4d10 5s2 5p1 |
278.582
|
Sn_d_GW |
14 |
4d10 5s2 5p2 |
260.086
|
Sb_GW |
5 |
5s2 5p3 |
172.301
|
Sb_d_GW |
15 |
4d10 5s2 5p3 |
263.147
|
Te_GW |
6 |
5s2 5p4 |
175.144
|
I_GW |
7 |
5s2 5p5 |
175.712
|
Xe_GW |
8 |
5s2 5p6 |
179.528
|
Cs_sv_GW |
9 |
5s2 5p6 5d1 |
198.012
|
Ba_sv_GW |
10 |
5s2 5p6 5d2 |
237.484
|
Ce_GW |
12 |
4f1 5s2 5p6 5d1 6s2 |
304.649
|
Hf_sv_GW |
12 |
5s2 5p6 5d4 |
282.716
|
Ta_sv_GW |
13 |
5s2 5p6 5d5 |
285.798
|
W_sv_GW |
14 |
5s2 5p6 5d6 |
316.943
|
Re_sv_GW |
15 |
5s2 5p6 5d7 |
316.85
|
Os_sv_GW |
16 |
5s2 5p6 5d8 |
319.628
|
Ir_sv_GW |
17 |
5s2 5p6 5d9 |
319.708
|
Pt_GW |
10 |
5d9 6s1 |
248.657
|
Pt_pv_GW |
16 |
5p6 5d9 6s1 |
248.657
|
Pt_sv_GW |
18 |
5s2 5p6 5d10 |
323.536
|
Au_GW |
11 |
5d10 6s1 |
248.263
|
Au_pv_GW |
17 |
5p6 5d10 6s1 |
248.263
|
Pb_d_GW |
14 |
5d10 6s2 6p2 |
237.793
|
Bi_GW |
5 |
6s2 6p3 |
146.628
|
Bi_d_GW |
15 |
5d10 6s2 6p3 |
242.856
|
ExpandList of PBE potentials
|
Potential name |
Number of valence electrons |
Valence electron configuration |
ENAMX [eV]
|
H_GW |
1 |
1s1 |
300.0
|
H_h_GW |
1 |
1s1 |
700.0
|
He_GW |
2 |
1s2 |
405.78
|
Li_AE_GW |
3 |
1s2 2p1 |
433.699
|
Li_GW |
1 |
2s1 |
112.104
|
Li_sv_GW |
3 |
1s2 2p1 |
433.699
|
Be_GW |
2 |
2s1.9999 2p0.001 |
247.543
|
Be_sv_GW |
4 |
1s2 2p2 |
537.454
|
B_GW |
3 |
2s2 2p1 |
318.614
|
C_GW |
4 |
2s2 2p2 |
413.992
|
C_GW_new |
4 |
2s2 2p2 |
413.992
|
N_GW |
5 |
2s2 2p3 |
420.902
|
N_GW_new |
5 |
2s2 2p3 |
420.902
|
N_s_GW |
5 |
2s2 2p3 |
296.495
|
O_GW |
6 |
2s2 2p4 |
414.635
|
O_GW_new |
6 |
2s2 2p4 |
434.431
|
O_s_GW |
6 |
2s2 2p4 |
334.664
|
F_GW |
7 |
2s2 2p5 |
487.698
|
F_GW_new |
7 |
2s2 2p5 |
487.698
|
Ne_GW |
8 |
2s2 2p6 |
318.26
|
Ne_GW_soft |
8 |
2s2 2p6 |
318.26
|
Na_sv_GW |
9 |
2s2 2p6 3d1 |
260.065
|
Mg_GW |
2 |
3s2 |
126.143
|
Mg_pv_GW |
8 |
2p6 3s2 |
403.929
|
Mg_sv_GW |
10 |
2s2 2p6 3d2 |
429.893
|
Al_GW |
3 |
3s2 3p1 |
240.3
|
Al_sv_GW |
11 |
2s2 2p6 3s2 3p1 |
411.109
|
Si_GW |
4 |
3s2 3p2 |
245.345
|
Si_sv_GW |
12 |
2s2 2p6 3s2 3p2 |
547.578
|
P_GW |
5 |
3s2 3p3 |
255.04
|
S_GW |
6 |
3s2 3p4 |
258.689
|
Cl_GW |
7 |
3s2 3p5 |
262.472
|
Ar_GW |
8 |
3s2 3p6 |
266.408
|
K_sv_GW |
9 |
3s2 3p6 3d1 |
248.998
|
Ca_sv_GW |
10 |
3s2 3p6 3d2 |
281.43
|
Sc_sv_GW |
11 |
3s2 3p6 3d3 |
285.066
|
Ti_sv_GW |
12 |
3s2 3p6 3d4 |
285.998
|
V_sv_GW |
13 |
3s2 3p6 3d5 |
323.07
|
Cr_sv_GW |
14 |
3s2 3p6 3d6 |
328.282
|
Mn_GW |
7 |
3d6 4s1 |
278.466
|
Mn_sv_GW |
15 |
3s2 3p6 3d7 |
357.944
|
Fe_GW |
8 |
3d7 4s1 |
321.007
|
Fe_sv_GW |
16 |
3s2 3p6 3d8 |
364.719
|
Co_GW |
9 |
3d8 4s1 |
323.4
|
Co_sv_GW |
17 |
3s2 3p6 3d9 |
363.77
|
Ni_GW |
10 |
3d9 4s1 |
357.323
|
Ni_sv_GW |
18 |
3s2 3p6 3d10 |
413.475
|
Cu_GW |
11 |
3d10 4s1 |
417.039
|
Cu_pv_GW |
17 |
3p6 3d10 4s1 |
467.331
|
Zn_GW |
12 |
3d10 4s2 |
328.191
|
Zn_pv_GW |
18 |
3p6 3d10 4s2 |
360.246
|
Zn_sv_GW |
20 |
3s2 3p6 3d12 |
496.604
|
Ga_GW |
3 |
4s2 4p1 |
134.678
|
Ga_d_GW |
13 |
3d10 4s2 4p1 |
404.602
|
Ga_pv_GW |
19 |
3p6 3d10 4s2 4p1 |
423.002
|
Ga_sv_GW |
21 |
3s2 3p6 3d10 4s2 4p1 |
503.418
|
Ge_GW |
4 |
4s2 4p2 |
173.807
|
Ge_d_GW |
14 |
3d10 4s2 4p2 |
310.294
|
Ge_sv_GW |
22 |
3s2 3p6 3d10 4s2 4p2 |
454.489
|
As_GW |
5 |
4s2 4p3 |
208.702
|
Se_GW |
6 |
4s2 4p4 |
211.555
|
Br_GW |
7 |
4s2 4p5 |
216.285
|
Kr_GW |
8 |
4s2 4p6 |
185.331
|
Rb_sv_GW |
9 |
4s2 4p6 4d1 |
221.197
|
Sr_sv_GW |
10 |
4s2 4p6 4d2 |
224.817
|
Y_sv_GW |
11 |
4s2 4p6 4d3 |
229.276
|
Zr_sv_GW |
12 |
4s2 4p6 4d4 |
282.431
|
Nb_sv_GW |
13 |
4s2 4p6 4d5 |
285.792
|
Mo_sv_GW |
14 |
4s2 4p6 4d6 |
311.905
|
Tc_sv_GW |
15 |
4s2 4p6 4d7 |
318.11
|
Ru_pv_GW |
14 |
4p6 4d7 5s1 |
240.049
|
Ru_sv_GW |
16 |
4s2 4p6 4d8 |
321.2
|
Rh_GW |
9 |
4d8 5s1 |
247.408
|
Rh_pv_GW |
15 |
4p6 4d8 5s1 |
247.408
|
Rh_sv_GW |
17 |
4s2 4p6 4d9 |
320.091
|
Pd_GW |
10 |
4d9 5s1 |
250.925
|
Ag_GW |
11 |
4d10 5s1 |
249.844
|
Cd_GW |
12 |
4d10 5s2 |
254.045
|
Cd_pv_GW |
18 |
4p6 4d10 5s2 |
396.766
|
Cd_sv_GW |
20 |
4s4 4p6 4d10 |
651.254
|
In_d_GW |
13 |
4d10 5s2 5p1 |
278.624
|
Sn_d_GW |
14 |
4d10 5s2 5p2 |
260.066
|
Sb_GW |
5 |
5s2 5p3 |
172.069
|
Sb_d_GW |
15 |
4d10 5s2 5p3 |
263.1
|
Te_GW |
6 |
5s2 5p4 |
174.982
|
I_GW |
7 |
5s2 5p5 |
175.647
|
Xe_GW |
8 |
5s2 5p6 |
179.547
|
Cs_sv_GW |
9 |
5s2 5p6 5d1 |
198.101
|
Ba_sv_GW |
10 |
5s2 5p6 5d2 |
237.515
|
Ce_GW |
12 |
4f1 5s2 5p6 5d1 6s2 |
304.625
|
Hf_sv_GW |
12 |
5s2 5p6 5d4 |
282.964
|
Ta_sv_GW |
13 |
5s2 5p6 5d5 |
286.008
|
W_sv_GW |
14 |
5s2 5p6 5d6 |
317.132
|
Re_sv_GW |
15 |
5s2 5p6 5d7 |
317.012
|
Os_sv_GW |
16 |
5s2 5p6 5d8 |
319.773
|
Ir_sv_GW |
17 |
5s2 5p6 5d9 |
319.843
|
Pt_GW |
10 |
5d9 6s1 |
248.716
|
Pt_pv_GW |
16 |
5p6 5d9 6s1 |
248.716
|
Pt_sv_GW |
18 |
5s2 5p6 5d10 |
323.669
|
Au_GW |
11 |
5d10 6s1 |
248.344
|
Au_pv_GW |
17 |
5p6 5d10 6s1 |
248.344
|
Pb_d_GW |
14 |
5d10 6s2 6p2 |
237.809
|
Bi_GW |
5 |
6s2 6p3 |
146.53
|
Bi_d_GW |
15 |
5d10 6s2 6p3 |
242.839
|
LDA (2010), PW91 (2006) and PBE (2010) PAW potentials
The LDA, PW91 and PBE PAW datasets (snapshot: 05-05-2010, 19-09-2006 and 06-05-2010, respectively). These files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. METAGGA).
For calculations involving mainly occupied states
ExpandList of LDA potentials
|
Potential name |
Number of valence electrons |
ENAMX [eV]
|
Free |
0 |
250.0
|
H |
1 |
250.0
|
H.25 |
0.25 |
419.126
|
H.33 |
0.33 |
250.0
|
H.5 |
0.5 |
250.0
|
H.66 |
0.66 |
250.477
|
H.75 |
0.75 |
250.0
|
H1.25 |
1.25 |
250.0
|
H1.33 |
1.33 |
458.665
|
H1.5 |
1.5 |
250.0
|
H1.66 |
1.66 |
467.584
|
H1.75 |
1.75 |
469.843
|
H_AE |
1 |
1000.0
|
H_h |
1 |
700.0
|
He |
2 |
477.779
|
Li |
1 |
140.0
|
Li_sv |
3 |
498.387
|
Li_sv_old |
3 |
270.99
|
Be |
2 |
247.951
|
Be_sv |
4 |
308.45
|
B |
3 |
318.762
|
B_h |
3 |
700.0
|
B_s |
3 |
250.0
|
C |
4 |
400.0
|
C_d |
4 |
413.992
|
C_f_AE |
6 |
840.525
|
C_h |
4 |
700.0
|
C_local |
4 |
1047.306
|
C_s |
4 |
250.0
|
N |
5 |
400.0
|
N_h |
5 |
700.0
|
N_s |
5 |
250.0
|
O |
6 |
400.0
|
O_h |
6 |
700.0
|
O_s |
6 |
282.604
|
F |
7 |
400.0
|
F_h |
7 |
700.0
|
F_s |
7 |
250.0
|
Ne |
8 |
343.403
|
Ne_AE |
10 |
2744.212
|
Na |
1 |
101.956
|
Na_pv |
7 |
259.494
|
Na_sv |
9 |
700.0
|
Mg |
2 |
210.674
|
Mg_pv |
8 |
403.538
|
Mg_pv.old |
8 |
265.566
|
Mg_sv |
10 |
473.54
|
Al |
3 |
240.957
|
Al_pv |
9 |
370.394
|
Al_s |
3 |
135.119
|
Si |
4 |
245.704
|
Si_h |
4 |
339.353
|
Si_nopc |
4 |
245.704
|
P |
5 |
270.0
|
P_h |
5 |
390.903
|
S |
6 |
280.0
|
S_h |
6 |
402.84
|
Cl |
7 |
280.0
|
Cl_h |
7 |
409.272
|
Cl_h_new |
7 |
409.272
|
Ar |
8 |
266.101
|
K |
7 |
116.596
|
K_pv |
7 |
116.596
|
K_sv |
9 |
259.279
|
Ca_pv |
8 |
150.0
|
Ca_sv |
10 |
266.727
|
Sc |
3 |
155.006
|
Sc_sv |
11 |
222.7
|
Ti |
4 |
178.52
|
Ti_pv |
10 |
222.435
|
Ti_s |
2 |
141.437
|
Ti_sv |
12 |
274.719
|
Ti_sv_new |
12 |
274.719
|
V |
5 |
192.706
|
V_pv |
11 |
263.722
|
V_sv |
13 |
263.722
|
Cr |
6 |
227.202
|
Cr_pv |
12 |
265.753
|
Mn |
7 |
269.944
|
Mn_pv |
13 |
269.944
|
Fe |
8 |
267.969
|
Fe_pv |
14 |
293.303
|
Fe_sv |
16 |
390.513
|
Co |
9 |
268.056
|
Co_pv |
15 |
415.593
|
Ni |
10 |
269.618
|
Ni_h |
10 |
357.352
|
Ni_pv |
16 |
367.726
|
Cu |
11 |
273.298
|
Cu_new |
11 |
295.521
|
Cu_pv |
17 |
368.406
|
Zn |
12 |
276.847
|
Zn_pv |
18 |
376.385
|
Zn_sv_LDApU |
20 |
725.781
|
Ga |
3 |
134.8
|
Ga_NC2 |
3 |
513.106
|
Ga_d |
13 |
282.829
|
Ga_h |
13 |
404.723
|
Ga_s |
3 |
87.077
|
Ge |
4 |
173.969
|
Ge_d |
14 |
310.448
|
Ge_h |
14 |
410.604
|
As |
5 |
208.87
|
As_NC2 |
5 |
342.549
|
As_d |
15 |
288.762
|
Se |
6 |
211.602
|
Br |
7 |
216.224
|
Kr |
8 |
185.392
|
Rb_pv |
7 |
122.21
|
Rb_sv |
9 |
220.215
|
Sr_sv |
10 |
226.327
|
Y_sv |
11 |
211.836
|
Zr |
4 |
145.4
|
Zr_sv |
12 |
230.037
|
Zr_sv_new |
12 |
230.037
|
Nb_pv |
11 |
207.263
|
Nb_sv |
13 |
293.304
|
Mo |
6 |
224.535
|
Mo_pv |
12 |
224.535
|
Mo_pv_new |
12 |
224.535
|
Mo_sv |
14 |
236.514
|
Tc |
7 |
228.636
|
Tc_new |
7 |
228.636
|
Tc_pv |
13 |
228.636
|
Tc_pv_new |
13 |
263.345
|
Ru |
8 |
213.221
|
Ru_new |
8 |
213.221
|
Ru_pv |
14 |
230.359
|
Ru_pv_new |
14 |
239.907
|
Rh |
9 |
228.926
|
Rh_new |
9 |
228.926
|
Rh_pv |
15 |
271.355
|
Rh_pv_new |
15 |
247.321
|
Pd |
10 |
250.832
|
Pd_new |
10 |
250.832
|
Pd_pv |
16 |
270.984
|
Pd_pv_new |
16 |
250.832
|
Ag |
11 |
249.752
|
Ag_new |
11 |
249.752
|
Cd |
12 |
274.265
|
In |
3 |
96.062
|
In_d |
13 |
239.196
|
In_pv |
19 |
241.124
|
Sn |
4 |
103.318
|
Sn_d |
14 |
241.107
|
Sb |
5 |
172.301
|
Sb_ |
5 |
172.301
|
Te |
6 |
175.144
|
Te_rel |
6 |
175.141
|
I |
7 |
175.712
|
Xe |
8 |
153.021
|
Cs_sv |
9 |
220.727
|
Ba_sv |
10 |
186.981
|
La |
11 |
219.044
|
La_s |
9 |
136.594
|
Ce |
12 |
299.927
|
Ce_h |
12 |
299.927
|
Ce_s |
10 |
173.613
|
Hf |
4 |
220.431
|
Hf_pv |
10 |
220.431
|
Hf_sv |
12 |
237.414
|
Ta |
5 |
223.759
|
Ta_pv |
11 |
223.759
|
W |
6 |
223.126
|
W_pv |
12 |
223.126
|
Re |
7 |
226.25
|
Re_pv |
13 |
226.25
|
Os |
8 |
228.023
|
Os_pv |
14 |
228.023
|
Ir |
9 |
210.837
|
Pt |
10 |
230.228
|
Pt_new |
10 |
230.228
|
Au |
11 |
229.869
|
Au_new |
11 |
229.869
|
Hg |
12 |
233.142
|
Tl |
3 |
90.239
|
Tl_d |
13 |
237.001
|
Pb |
4 |
98.039
|
Pb_d |
14 |
237.817
|
Pb_dr |
4 |
98.041
|
Bi |
5 |
105.071
|
Bi_d |
15 |
242.856
|
Bi_pv |
21 |
309.184
|
Po |
6 |
159.801
|
Po_d |
16 |
264.606
|
At |
7 |
161.481
|
At_d |
17 |
266.303
|
Rn |
8 |
152.086
|
Fr_sv |
9 |
214.489
|
Ra_sv |
10 |
237.216
|
Ac |
11 |
170.048
|
Ac_s |
9 |
119.996
|
Th |
12 |
247.389
|
Th_s |
10 |
169.575
|
Pa |
13 |
252.31
|
Pa_s |
11 |
193.642
|
U |
14 |
252.603
|
U_s |
14 |
209.218
|
Np |
15 |
254.349
|
Np_s |
15 |
213.932
|
Pu |
16 |
254.436
|
Pu_s |
16 |
211.493
|
ExpandList of PBE potentials
|
Potential name |
Number of valence electrons |
ENAMX [eV]
|
H |
1 |
250.0
|
H.5 |
0.5 |
250.0
|
H.75 |
0.75 |
250.0
|
H1.25 |
1.25 |
250.0
|
H1.5 |
1.5 |
250.0
|
H_h |
1 |
700.0
|
He |
2 |
478.896
|
Li |
1 |
140.0
|
Li_sv |
3 |
499.034
|
Li_sv2 |
3 |
555.106
|
Be |
2 |
247.544
|
Be_sv |
4 |
308.75
|
B |
3 |
318.606
|
B_h |
3 |
700.0
|
B_s |
3 |
269.245
|
C |
4 |
400.0
|
C_d |
4 |
413.992
|
C_h |
4 |
700.0
|
C_h_nr |
4 |
741.684
|
C_s |
4 |
273.901
|
runelements |
4 |
400.0
|
N |
5 |
400.0
|
N_h |
5 |
700.0
|
N_s |
5 |
279.68
|
N_vs |
5 |
279.68
|
O |
6 |
400.0
|
O_h |
6 |
700.0
|
O_s |
6 |
282.841
|
O_sv |
8 |
1421.493
|
F |
7 |
400.0
|
F_h |
7 |
700.0
|
F_s |
7 |
289.825
|
Ne |
8 |
343.606
|
Na |
1 |
101.968
|
Na_pv |
7 |
259.561
|
Na_sv |
9 |
700.0
|
Mg |
2 |
210.012
|
Mg_new |
2 |
126.143
|
Mg_pv |
8 |
403.929
|
Mg_pv.old |
8 |
265.574
|
Mg_sv |
10 |
495.223
|
Al |
3 |
240.3
|
Si |
4 |
245.345
|
Si_h |
4 |
380.146
|
Si_h_old |
4 |
380.146
|
Si_nopc |
4 |
245.345
|
runelements_PBE0 |
4 |
245.345
|
P |
5 |
270.0
|
P_h |
5 |
390.202
|
S |
6 |
280.0
|
S_h |
6 |
402.436
|
Cl |
7 |
280.0
|
Cl_h |
7 |
409.136
|
Ar |
8 |
266.393
|
K_pv |
7 |
116.731
|
K_sv |
9 |
259.216
|
Ca |
2 |
102.755
|
Ca_pv |
8 |
119.554
|
Ca_sv |
10 |
266.586
|
Sc |
3 |
154.763
|
Sc_sv |
11 |
222.664
|
Sc_sv_h |
11 |
380.696
|
Ti |
4 |
178.33
|
Ti_pv |
10 |
222.338
|
Ti_sv |
12 |
274.574
|
Ti_sv_h |
12 |
388.698
|
Ti_sv_new |
12 |
274.61
|
Ti_sv_new2 |
12 |
274.61
|
runelements2 |
12 |
863.342
|
V |
5 |
192.543
|
V_pv |
11 |
263.675
|
V_sv |
13 |
263.675
|
V_sv_h |
13 |
390.664
|
V_sv_new |
13 |
263.673
|
Cr |
6 |
227.082
|
Cr_pv |
12 |
265.683
|
Cr_pv_new |
12 |
265.681
|
Cr_sv |
14 |
395.471
|
Cr_sv_new |
14 |
395.471
|
Mn |
7 |
269.865
|
Mn_pv |
13 |
269.865
|
Mn_pv_new |
13 |
269.864
|
Mn_sv |
15 |
387.187
|
Fe |
8 |
267.883
|
Fe_pv |
14 |
293.238
|
Fe_pv_new |
14 |
293.238
|
Fe_sv |
16 |
390.558
|
Fe_sv_h |
16 |
547.365
|
Co |
9 |
267.969
|
Co_new |
9 |
267.968
|
Co_sv |
17 |
390.362
|
Ni |
10 |
269.533
|
Ni_new |
10 |
269.532
|
Ni_pv |
16 |
367.945
|
Cu |
11 |
273.214
|
Cu_f |
11 |
295.446
|
Cu_new |
11 |
295.446
|
Cu_pv |
17 |
368.605
|
Cu_pvf |
17 |
368.648
|
Zn |
12 |
276.727
|
Zn_pv |
18 |
376.607
|
Ga |
3 |
134.678
|
Ga_d |
13 |
282.697
|
Ga_h |
13 |
404.601
|
Ga_s |
3 |
83.836
|
Ge |
4 |
173.807
|
Ge_d |
14 |
310.294
|
Ge_d3 |
14 |
226.106
|
Ge_h |
14 |
410.425
|
As |
5 |
208.68
|
As_d |
15 |
288.651
|
Se |
6 |
211.534
|
Br |
7 |
216.264
|
Kr |
8 |
185.26
|
Rb_pv |
7 |
121.919
|
Rb_sv |
9 |
220.022
|
Sr_sv |
10 |
229.282
|
Y_sv |
11 |
211.641
|
Zr |
4 |
154.632
|
Zr_sv |
12 |
229.839
|
Zr_sv_new |
12 |
229.898
|
Nb_pv |
11 |
208.608
|
Nb_sv |
13 |
293.235
|
Nb_sv_new |
13 |
293.235
|
Mo |
6 |
224.584
|
Mo_pv |
12 |
224.584
|
Mo_pv_new |
12 |
224.584
|
Mo_sv |
14 |
242.676
|
Tc |
7 |
228.694
|
Tc_new |
7 |
228.694
|
Tc_pv |
13 |
228.699
|
Tc_pv_new |
13 |
263.523
|
Ru |
8 |
213.276
|
Ru_new |
8 |
213.271
|
Ru_pv |
14 |
230.429
|
Ru_pv_new |
14 |
240.049
|
Ru_sv |
16 |
318.855
|
Rh |
9 |
229.0
|
Rh_new |
9 |
228.996
|
Rh_pv |
15 |
271.47
|
Rh_pv_new |
15 |
247.408
|
Pd |
10 |
250.925
|
Pd_new |
10 |
250.925
|
Pd_pv |
16 |
271.098
|
Pd_pv_new |
16 |
250.925
|
Pd_vnew |
10 |
250.925
|
Ag |
11 |
249.846
|
Ag_new |
11 |
249.844
|
Ag_pv |
17 |
297.865
|
Cd |
12 |
274.342
|
In |
3 |
95.934
|
In_d |
13 |
239.218
|
Sn |
4 |
103.236
|
Sn_d |
14 |
241.09
|
Sb |
5 |
172.037
|
Te |
6 |
174.982
|
Te_rel |
6 |
174.979
|
I |
7 |
175.647
|
Xe |
8 |
153.098
|
Cs_sv |
9 |
220.318
|
Ba_sv |
10 |
187.21
|
La |
11 |
219.313
|
La_s |
9 |
136.552
|
Ce |
12 |
273.042
|
Ce_3 |
11 |
181.286
|
Ce_h |
12 |
299.9
|
Pr |
13 |
272.941
|
Pr_3 |
11 |
182.312
|
Nd |
14 |
253.189
|
Nd_3 |
11 |
182.546
|
Pm |
15 |
258.627
|
Pm_3 |
11 |
183.908
|
Sm |
16 |
257.515
|
Sm_3 |
11 |
177.087
|
Eu |
17 |
249.668
|
Eu_2 |
8 |
99.304
|
Eu_3 |
9 |
129.057
|
Gd |
18 |
256.472
|
Gd_3 |
9 |
154.348
|
Tb |
19 |
264.824
|
Tb_3 |
9 |
155.628
|
Dy |
20 |
255.467
|
Dy_3 |
9 |
155.729
|
Ho |
21 |
257.168
|
Ho_3 |
9 |
154.153
|
Er |
22 |
298.116
|
Er_2 |
8 |
119.75
|
Er_3 |
9 |
155.053
|
Tm |
23 |
257.419
|
Tm_3 |
9 |
149.221
|
Yb |
24 |
253.028
|
Yb_2 |
8 |
112.543
|
Yb_2_n |
10 |
144.685
|
Lu |
25 |
255.695
|
Lu_3 |
9 |
155.009
|
Hf |
4 |
220.333
|
Hf_pv |
10 |
220.342
|
Hf_sv |
12 |
237.444
|
Ta |
5 |
223.667
|
Ta_pv |
11 |
223.675
|
W |
6 |
223.057
|
W_pv |
12 |
223.065
|
W_pv_new |
12 |
223.057
|
Re |
7 |
226.216
|
Re_pv |
13 |
226.223
|
Os |
8 |
228.022
|
Os_pv |
14 |
228.022
|
Ir |
9 |
210.87
|
Pt |
10 |
230.283
|
Pt_ZORA |
10 |
230.281
|
Pt_new |
10 |
230.283
|
Pt_pv |
16 |
294.607
|
Pt_pv_ZORA |
16 |
294.604
|
Au |
11 |
229.948
|
Au_new |
11 |
229.943
|
Hg |
12 |
233.214
|
Tl |
3 |
90.14
|
Tl_d |
13 |
237.063
|
Pb |
4 |
97.973
|
Pb_d |
14 |
237.846
|
Pb_d_rel |
14 |
237.809
|
Pb_d_rel2 |
14 |
237.809
|
Bi |
5 |
105.037
|
Bi_d |
15 |
242.851
|
Bi_pv |
21 |
309.187
|
Po |
6 |
159.707
|
Po_d |
16 |
264.565
|
At |
7 |
161.43
|
At_d |
17 |
266.251
|
Rn |
8 |
152.121
|
Fr_sv |
9 |
214.54
|
Ra_sv |
10 |
237.367
|
Ac |
11 |
172.237
|
Th |
12 |
247.449
|
Th_s |
10 |
169.492
|
Pa |
13 |
252.316
|
Pa_s |
11 |
193.576
|
U |
14 |
252.616
|
U_s |
14 |
209.069
|
Np |
15 |
254.369
|
Np_s |
15 |
210.851
|
Pu |
16 |
254.458
|
Pu_h |
16 |
444.783
|
Pu_s |
16 |
211.344
|
Am |
17 |
255.875
|
ExpandList of PW91 potentials
|
Potential name |
Number of valence electrons |
ENAMX [eV]
|
H |
1 |
250.0
|
H.5 |
0.5 |
250.0
|
H.75 |
0.75 |
250.0
|
H1.25 |
1.25 |
250.0
|
H1.5 |
1.5 |
250.0
|
H_h |
1 |
700.0
|
He |
2 |
400.0
|
Li |
1 |
140.0
|
Li_sv |
3 |
271.798
|
Be |
2 |
300.0
|
Be_sv |
4 |
308.815
|
B |
3 |
318.644
|
B_h |
3 |
700.0
|
B_s |
3 |
250.0
|
C |
4 |
400.0
|
C_h |
4 |
700.0
|
C_s |
4 |
273.894
|
N |
5 |
400.0
|
N_h |
5 |
700.0
|
N_s |
5 |
250.0
|
O |
6 |
400.0
|
O_h |
6 |
700.0
|
O_s |
6 |
250.0
|
F |
7 |
400.0
|
F_h |
7 |
700.0
|
F_s |
7 |
250.0
|
Ne |
8 |
343.681
|
Na |
1 |
81.389
|
Na_pv |
7 |
300.0
|
Na_sv |
9 |
700.0
|
Mg |
2 |
210.083
|
Mg_pv |
8 |
265.602
|
Al |
3 |
240.437
|
Al_h |
3 |
295.008
|
Si |
4 |
245.435
|
Si_h |
4 |
380.358
|
P |
5 |
270.0
|
P_h |
5 |
390.361
|
S |
6 |
280.0
|
S_h |
6 |
402.548
|
Cl |
7 |
280.0
|
Cl_h |
7 |
409.2
|
Ar |
8 |
266.356
|
K_pv |
7 |
150.0
|
K_sv |
9 |
259.333
|
Ca |
2 |
102.811
|
Ca_pv |
8 |
150.0
|
Ca_sv |
10 |
290.424
|
Sc |
3 |
154.804
|
Sc_sv |
11 |
222.696
|
Ti |
4 |
178.367
|
Ti_pv |
10 |
222.364
|
Ti_sv |
12 |
274.616
|
V |
5 |
192.578
|
V_pv |
11 |
263.695
|
V_sv |
13 |
263.695
|
Cr |
6 |
227.109
|
Cr_pv |
12 |
265.704
|
Mn |
7 |
269.887
|
Mn_pv |
13 |
269.887
|
Fe |
8 |
267.907
|
Fe_pv |
14 |
293.258
|
Fe_sv |
16 |
390.561
|
Co |
9 |
267.995
|
Ni |
10 |
269.561
|
Ni_pv |
16 |
367.921
|
Cu |
11 |
273.246
|
Cu_pv |
17 |
368.583
|
Zn |
12 |
276.749
|
Ga |
3 |
134.733
|
Ga_d |
13 |
282.718
|
Ga_h |
13 |
404.633
|
Ge |
4 |
173.845
|
Ge_d |
14 |
287.594
|
Ge_h |
14 |
410.475
|
As |
5 |
208.733
|
Se |
6 |
211.557
|
Br |
7 |
216.262
|
Kr |
8 |
185.301
|
Rb_pv |
7 |
121.969
|
Rb_sv |
9 |
220.155
|
Sr_sv |
10 |
226.196
|
Y_sv |
11 |
211.698
|
Zr |
4 |
154.655
|
Zr_sv |
12 |
229.898
|
Nb_pv |
11 |
207.286
|
Nb_sv |
13 |
293.199
|
Mo |
6 |
224.58
|
Mo_pv |
12 |
224.58
|
Tc |
7 |
228.688
|
Tc_pv |
13 |
228.688
|
Ru |
8 |
213.271
|
Ru_pv |
14 |
230.419
|
Ru_sv |
16 |
325.765
|
Rh |
9 |
228.993
|
Rh_pv |
15 |
271.449
|
Pd |
10 |
250.918
|
Pd_pv |
16 |
350.0
|
Ag |
11 |
249.842
|
Cd |
12 |
274.325
|
In |
3 |
95.997
|
In_d |
13 |
239.209
|
Sn |
4 |
103.267
|
Sn_d |
14 |
241.09
|
Sb |
5 |
172.1
|
Te |
6 |
174.996
|
I |
7 |
175.639
|
Xe |
8 |
153.081
|
Cs_sv |
9 |
220.143
|
Ba_sv |
10 |
187.204
|
La |
11 |
219.271
|
La_s |
9 |
136.553
|
Ce |
12 |
300.014
|
Ce_3 |
11 |
181.336
|
Ce_s |
10 |
169.178
|
Pr |
13 |
252.521
|
Pr_3 |
11 |
181.693
|
Nd |
14 |
253.289
|
Nd_3 |
11 |
182.593
|
Pm |
15 |
258.471
|
Pm_3 |
11 |
183.955
|
Sm |
16 |
255.347
|
Sm_2 |
10 |
183.22
|
Sm_3 |
11 |
184.729
|
Eu |
17 |
249.776
|
Eu_2 |
8 |
99.303
|
Gd |
18 |
256.563
|
Gd_3 |
9 |
154.375
|
Tb_3 |
9 |
155.659
|
Dy_3 |
9 |
155.765
|
Ho_3 |
9 |
154.194
|
Er_3 |
9 |
155.099
|
Tm |
23 |
257.516
|
Tm_3 |
9 |
154.002
|
Yb |
24 |
291.902
|
Yb_2 |
8 |
112.547
|
Lu_3 |
9 |
155.066
|
Hf |
4 |
220.361
|
Hf_pv |
10 |
220.361
|
Ta |
5 |
223.688
|
Ta_pv |
11 |
223.688
|
W |
6 |
223.072
|
W_pv |
12 |
223.072
|
Re |
7 |
226.223
|
Re_pv |
13 |
226.223
|
Os |
8 |
228.022
|
Os_pv |
14 |
228.022
|
Ir |
9 |
210.865
|
Pt |
10 |
230.277
|
Au |
11 |
229.938
|
Hg |
12 |
233.196
|
Tl |
3 |
90.216
|
Tl_d |
13 |
237.04
|
Pb |
4 |
98.004
|
Pb_d |
14 |
237.829
|
Bi |
5 |
105.043
|
Bi_d |
15 |
242.843
|
Ac |
11 |
169.923
|
Ac_s |
9 |
119.913
|
Th |
12 |
247.429
|
Th_s |
10 |
169.492
|
Pa |
13 |
252.303
|
Pa_s |
11 |
193.575
|
U |
14 |
252.603
|
U_s |
14 |
209.102
|
Np |
15 |
254.354
|
Np_s |
15 |
210.883
|
Pu |
16 |
254.444
|
Pu_s |
16 |
211.377
|
For calculations involving unoccupied states
ExpandList of LDA potentials
|
Potential name |
Number of valence electrons |
ENAMX [eV]
|
H_GW |
1 |
400.725
|
H_h_GW |
1 |
822.759
|
H_nc_GW |
1 |
1000.0
|
He_GW |
2 |
404.806
|
Li_AE_GW |
3 |
433.253
|
Li_AE_GW2 |
3 |
509.283
|
Li_GW |
1 |
112.417
|
Li_sv_GW |
3 |
433.253
|
Li_sv_GW_ |
3 |
433.253
|
Be_AE_GW |
4 |
536.216
|
Be_GW |
2 |
247.951
|
B_GW |
3 |
318.762
|
C_GW |
4 |
413.992
|
C_f_GW |
4 |
742.464
|
C_h_GW |
4 |
742.464
|
C_nc_GW |
4 |
1261.234
|
N_GW |
5 |
420.681
|
N_s_GW |
5 |
296.222
|
O_GW |
6 |
414.315
|
O_h_GW |
6 |
765.442
|
O_s_GW |
6 |
300.418
|
F_GW |
7 |
487.335
|
F_d_GW |
7 |
487.335
|
F_h_GW |
7 |
772.351
|
Ne_GW |
8 |
400.0
|
Ne_GW2 |
8 |
317.594
|
Na_GW |
1 |
81.642
|
Na_pv_GW |
7 |
259.494
|
Na_sv_GW |
9 |
260.372
|
Mg_GW |
2 |
126.671
|
Mg_pv_GW |
8 |
403.538
|
Mg_pv_parsv_GW |
8 |
454.933
|
Mg_sv_GW |
10 |
473.54
|
Al_d_GW |
3 |
240.957
|
Al_sv_GW |
11 |
411.007
|
Si_d_GW |
4 |
245.704
|
Si_d_GW_nr |
4 |
245.702
|
Si_f_GW |
4 |
245.704
|
Si_sv_GW |
12 |
546.548
|
Si_sv_GW_ |
12 |
475.15
|
Si_sv_GW__ |
12 |
546.548
|
Si_sv_GW_nr |
12 |
475.153
|
P_d_GW |
5 |
255.155
|
S_d_GW |
6 |
258.602
|
Cl_d_GW |
7 |
262.25
|
Ar_GW |
8 |
266.101
|
Ti_sv_GW |
12 |
312.205
|
Mn_GW |
7 |
278.537
|
Mn_pv_GW |
13 |
352.359
|
Mn_sv_GW |
15 |
357.618
|
Fe_GW |
8 |
321.044
|
Fe_pv_GW |
14 |
365.183
|
Fe_sv_GW |
16 |
402.658
|
Fe_sv_GW_f |
16 |
443.614
|
Co_GW |
9 |
323.447
|
Co_pv_GW |
15 |
364.275
|
Co_sv_GW |
17 |
363.483
|
Ni_GW |
10 |
357.352
|
Ni_pv_GW |
16 |
367.726
|
Ni_sv_GW |
18 |
485.721
|
Cu_GW |
11 |
417.032
|
Cu_GW_h |
11 |
971.8
|
Cu_pv_GW |
17 |
466.991
|
Zn_GW |
12 |
360.353
|
Zn_GW.old |
12 |
401.745
|
Zn_GW2 |
12 |
556.955
|
Zn_pv_GW |
18 |
401.745
|
Zn_pv_GW.old |
18 |
499.462
|
Zn_sv_GW |
20 |
499.462
|
Zn_sv_GW.old |
20 |
1708.968
|
Zn_sv_GW_ |
20 |
499.462
|
Ga_GW |
3 |
134.8
|
Ga_d_GW |
13 |
369.987
|
Ga_d_GW.old |
13 |
333.963
|
Ga_pv_GW |
19 |
422.752
|
Ga_pv_GW.nrel |
19 |
422.391
|
Ga_pv_GW.old |
19 |
449.579
|
Ga_sv_GW |
21 |
503.451
|
Ga_sv_GW.old |
21 |
449.579
|
Ga_sv_GW2 |
21 |
642.887
|
Ge_GW |
4 |
173.969
|
Ge_d_GW |
14 |
310.448
|
As_GW |
5 |
208.87
|
As_GW_n |
5 |
208.87
|
As_d2_GW |
15 |
752.859
|
As_d_GW |
15 |
863.991
|
Se_GW |
6 |
211.602
|
Kr_GW |
8 |
185.392
|
Zr_sv_GW |
12 |
307.802
|
Ru_GW |
8 |
230.359
|
Ru_f_GW |
8 |
268.875
|
Ru_pv_GW |
14 |
239.907
|
Rh_GW |
9 |
247.321
|
Rh_f_GW |
9 |
247.321
|
Rh_pv_GW |
15 |
247.321
|
Pd_GW |
10 |
250.832
|
Pd_f_GW |
10 |
250.832
|
Ag_GW |
11 |
249.752
|
Ag_f_GW |
11 |
249.752
|
Cd_GW |
12 |
361.653
|
Cd_GW.old |
12 |
274.265
|
Cd_f_GW |
12 |
217.846
|
Cd_pv_GW |
18 |
396.576
|
Cd_sv_GW |
20 |
650.91
|
In_d_GW |
13 |
278.582
|
Sn_GW |
4 |
103.318
|
Sb_GW |
5 |
172.301
|
Sb_d_GW |
15 |
263.147
|
Te_GW |
6 |
175.144
|
Xe_GW |
8 |
179.528
|
Hf_sv_GW |
12 |
296.646
|
Pt_f_GW |
10 |
248.657
|
Pb_d_GW |
14 |
237.793
|
Bi_d_GW |
15 |
242.856
|
ExpandList of PBE potentials
|
Potential name |
Number of valence electrons |
ENAMX [eV]
|
C_GW |
4 |
413.992
|
N_s_GW |
5 |
296.495
|
O_GW |
6 |
414.635
|
O_s_GW |
6 |
300.688
|
F_d_GW |
7 |
487.698
|
Mg_pv_GW |
8 |
403.929
|
Si_d_GW |
4 |
245.345
|
Si_d_GW_nr |
4 |
245.338
|
Si_pv_GW |
10 |
475.096
|
Si_sv_GW |
12 |
475.096
|
Si_sv_GW_nr |
12 |
475.101
|
Ti_sv_GW |
12 |
312.571
|
Ga_d_GW |
13 |
369.848
|
Ga_sv_GW |
21 |
503.418
|
Ge_d_GW |
14 |
310.294
|
Ge_d_GW2 |
14 |
339.13
|
Ge_d_GW_ref |
14 |
572.01
|
As_GW |
5 |
208.702
|
As_d_GW |
15 |
346.172
|
Se_GW |
6 |
211.555
|
Zr_sv_GW |
12 |
307.836
|
Sn_GW |
4 |
103.236
|
Eu_GW |
17 |
603.254
|
Hf_sv_GW |
12 |
317.394
|
Ultrasoft pseudopotentials for LDA and PW91 (2002)
Ultrasoft pseudo potentials for LDA and PW91 (dated 2002-08-20 and 2002-04-08, respectively). These files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. METAGGA).
ExpandList of LDA potentials
|
Potential name |
Number of valence electrons |
ENAMX [eV]
|
H.75 |
0.75 |
200.0
|
H1.25 |
1.25 |
200.0
|
H_200eV |
1 |
200.0
|
H_soft |
1 |
150.0
|
Li |
1 |
76.427
|
Li_h |
1 |
200.0
|
Li_pv |
1 |
200.0
|
Be |
2 |
251.805
|
B |
3 |
257.148
|
B_s |
3 |
207.526
|
C |
4 |
286.567
|
C_s |
4 |
211.061
|
N |
5 |
347.853
|
N_s |
5 |
224.546
|
O |
6 |
395.7
|
O_s |
6 |
269.946
|
F |
7 |
424.54
|
F_s |
7 |
272.497
|
Ne |
8 |
359.508
|
Na |
1 |
49.003
|
Na_h |
1 |
165.481
|
Na_pv |
7 |
216.702
|
Mg |
2 |
106.255
|
Mg_h |
2 |
250.0
|
Mg_pv |
8 |
366.368
|
Al |
3 |
129.206
|
Al_h |
3 |
250.0
|
Si |
4 |
150.544
|
Si_h |
4 |
300.0
|
P |
5 |
173.366
|
S |
6 |
197.787
|
Cl |
7 |
219.242
|
Ar |
8 |
215.808
|
K |
1 |
70.923
|
K_pv |
7 |
146.685
|
K_s |
1 |
35.993
|
Ca |
2 |
104.743
|
Ca_pv |
8 |
400.0
|
Sc |
3 |
150.21
|
Sc_pv |
9 |
178.616
|
Ti |
4 |
181.353
|
Ti_pv |
10 |
222.444
|
V |
5 |
211.721
|
V_pv |
11 |
263.722
|
Cr |
6 |
227.21
|
Mn |
7 |
227.24
|
Mn_pv |
13 |
227.24
|
Fe |
8 |
237.587
|
Co |
9 |
236.542
|
Ni |
10 |
241.683
|
Cu |
11 |
233.781
|
Zn |
12 |
209.61
|
Ga |
3 |
129.849
|
Ga_d |
13 |
213.675
|
Ge |
4 |
139.215
|
As |
5 |
144.267
|
Se |
6 |
155.091
|
Br |
7 |
165.656
|
Kr |
8 |
167.754
|
Rb |
1 |
63.553
|
Rb_pv |
7 |
122.21
|
Rb_s |
1 |
31.936
|
Sr |
2 |
85.927
|
Sr_pv |
8 |
119.124
|
Y |
3 |
119.285
|
Y_pv |
9 |
119.285
|
Zr |
4 |
149.994
|
Zr_pv |
10 |
149.994
|
Nb |
5 |
174.786
|
Nb_pv |
11 |
174.786
|
Mo |
6 |
186.479
|
Mo_pv |
12 |
186.479
|
Tc |
7 |
195.876
|
Ru |
8 |
203.565
|
Rh |
9 |
205.46
|
Pd |
10 |
198.955
|
Ag |
11 |
180.602
|
Cd |
12 |
167.891
|
In |
3 |
91.885
|
In_d |
13 |
151.593
|
Sn |
4 |
106.396
|
Sn_d |
14 |
175.475
|
Sb |
5 |
106.592
|
Te |
6 |
114.866
|
I |
7 |
122.098
|
Xe |
8 |
124.672
|
Cs |
1 |
47.984
|
Cs_pv |
7 |
106.139
|
Ba_pv |
8 |
101.184
|
Hf |
4 |
149.521
|
W |
6 |
188.254
|
Re |
7 |
193.9
|
Os |
8 |
201.567
|
Ir |
9 |
198.239
|
Pt |
10 |
191.383
|
Au |
11 |
179.692
|
Hg |
12 |
158.977
|
Tl_d |
13 |
177.499
|
Bi |
5 |
99.087
|
Pb |
4 |
88.444
|
Pb_d |
14 |
144.342
|
Bi_d |
15 |
242.856
|
ExpandList of PW91 potentials
|
Potential name |
Number of valence electrons |
ENAMX [eV]
|
H_200eV |
1 |
200.0
|
H_soft |
1 |
150.0
|
Li |
1 |
76.254
|
Li_h |
1 |
250.0
|
Li_pv |
1 |
250.0
|
Be |
2 |
251.408
|
B |
3 |
257.17
|
B_s |
3 |
207.644
|
C |
4 |
286.744
|
C_s |
4 |
211.293
|
N |
5 |
348.097
|
N_s |
5 |
224.806
|
O |
6 |
395.994
|
O_s |
6 |
270.222
|
F |
7 |
424.865
|
F_s |
7 |
272.744
|
Ne |
8 |
359.508
|
Na |
1 |
48.686
|
Na_h |
1 |
165.08
|
Na_pv |
7 |
300.769
|
Mg |
2 |
106.148
|
Mg_h |
2 |
250.0
|
Mg_pv |
8 |
365.887
|
Al |
3 |
129.208
|
Al_h |
3 |
250.0
|
Si |
4 |
150.615
|
Si_h |
4 |
300.0
|
P |
5 |
173.498
|
S |
6 |
197.97
|
Cl |
7 |
219.471
|
Ar |
8 |
215.808
|
K |
1 |
70.923
|
K_pv |
7 |
140.0
|
Ca |
2 |
104.434
|
Ca_pv |
8 |
300.0
|
Sc |
3 |
150.002
|
Sc_pv |
9 |
178.471
|
Ti |
4 |
181.203
|
Ti_pv |
10 |
222.373
|
V |
5 |
211.612
|
V_pv |
11 |
243.767
|
Cr |
6 |
227.117
|
Mn |
7 |
227.152
|
Fe |
8 |
237.51
|
Co |
9 |
236.473
|
Ni |
10 |
241.622
|
Cu |
11 |
233.729
|
Zn |
12 |
209.545
|
Ga |
3 |
129.795
|
Ga_d |
13 |
213.598
|
Ge |
4 |
139.187
|
As |
5 |
144.302
|
Se |
6 |
155.175
|
Br |
7 |
165.786
|
Kr |
8 |
167.754
|
Rb |
1 |
63.093
|
Rb_pv |
7 |
121.987
|
Sr |
2 |
85.674
|
Sr_pv |
8 |
118.811
|
Y |
3 |
119.149
|
Y_pv |
9 |
119.149
|
Zr |
4 |
149.928
|
Zr_pv |
10 |
149.927
|
Nb |
5 |
174.766
|
Nb_pv |
11 |
174.766
|
Mo |
6 |
186.486
|
Mo_pv |
12 |
186.486
|
Tc |
7 |
195.904
|
Ru |
8 |
203.611
|
Rh |
9 |
205.518
|
Pd |
10 |
199.02
|
Ag |
11 |
180.67
|
Cd |
12 |
167.929
|
In |
3 |
91.829
|
In_d |
13 |
151.604
|
Sn |
4 |
106.334
|
Sn_d |
14 |
175.467
|
Sb |
5 |
106.59
|
Te |
6 |
114.902
|
I |
7 |
122.175
|
Xe |
8 |
124.672
|
Cs |
1 |
47.697
|
Cs_pv |
7 |
101.438
|
Ba_pv |
8 |
99.451
|
Hf |
4 |
149.377
|
Ta |
5 |
174.569
|
W |
6 |
188.192
|
Re |
7 |
193.873
|
Os |
8 |
201.569
|
Ir |
9 |
198.27
|
Pt |
10 |
191.44
|
Au |
11 |
179.77
|
Hg |
12 |
159.06
|
Tl_d |
13 |
177.536
|
Bi |
5 |
99.073
|
Pb |
4 |
88.425
|
Pb_d |
14 |
144.354
|
Related tags and sections
Category:Pseudopotentials, POTCAR, Theory:Pseudopotential_basics, Projector-augmented-wave_formalism, Construction:Choosing_pseudopotentials
References