Available pseudopotentials

From VASP Wiki

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 We also list old US-PP potentials here, but those files are outdated, not supported and only distributed as is.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)

Tip: We advise to use the latest set of potentials unless there is a specific reason to use another set.

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.

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 strictly identical files.

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

List 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
List 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

List 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
List 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:

  1. 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.
  2. HASH key added to all POTCAR files.

For calculations involving mainly occupied states

List 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
List 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

List 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
List 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:

  1. 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.
  2. For PBE GW the TITLE string has been updated from PAW to PAW_PBE.
  3. HASH key added to all POTCAR files.
Mind: The C_GW_new, N_GW_new, O_GW_new, and F_GW_new POTCAR files, use the f-pseudopotential as local potential and possess d-projectors. In contrast, the C_GW, N_GW, O_GW, and F_GW POTCAR files use the d-pseudopotential as local potential and possess no d-projectors. Calculations usually converge faster with respect to the energy cutoff ENMAX using the C_GW, N_GW, O_GW, and G_GW potentials. Whether the new potentials possess a precision advantage over the old potentials is not entirely clear. In theory, they should be more precise for correlated wavefunction calculations. However, in practice, the improvements seem modest and often do not justify the greater computational load.

For calculations involving mainly occupied states

List 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
List 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

List 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
List 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

List 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
List 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
List 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

List 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
List 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).

List 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
List 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

Pseudopotentials, POTCAR, Pseudopotential basics, Projector-augmented-wave formalism, <--Construction:Choosing pseudopotentials

References