Available pseudopotentials - VASP Wiki (2024)

Table of Contents
Available pseudopotential sets potpaw.64 (latest, recommended) potpaw.54 potpaw.52 LDA (2010), PW91 (2006) and PBE (2010) PAW potentials Ultrasoft pseudopotentials for LDA and PW91 (2002) LDA & PBE, 5.2 & 5.4 (original univie release version) Different variants specified by the suffix Related tags and sections References

Pseudopotentials are stored in POTCAR files and are available for all elements in the periodic table from the VASP Portal. The available pseudopotentials are mostly so-called PAW potentials that are based on the projector-augmented-wave (PAW) method[1]. The PAW potentials have been created following the recipes discussed in Ref. [2]. Cite Ref. [1] and Ref. [2] when using any PAW potential.

Also see:

  • Simple instructions to set up a POTCAR file with the correct format: Prepare a POTCAR.
  • Guide on recommendations and checks to decide which pseudopotential flavor to use for a specific calculation: Choosing pseudopotentials.

Available pseudopotential sets

The tables list all available pseudopotentials split between

  • standard potentials: these are intended for treating mostly occupied states and are appropriate for calculations within density-functional theory, and
  • GW potentials: these are optimized for treating unoccupied states far above the Fermi level and have an _GW suffix. GW potentials are recommended for computing optical properties and calculations within many-body perturbation theory.

The tables comprise the name of the potential, number of valence electrons, valence electron configuration for the reference system, and the cutoff energy (ENMAX).

See Also
Meta-analysis of Multi-functional Biomarkers for Discovery and Predictive Modeling of Colorectal Adenoma and CarcinomaHesperetin alleviates pulmonary injury in a blunt chest trauma-induced pulmonary contusion model in rats

The bold-highlighted entries are the default recommendations, but depending on the specific calculation, it might be preferable or necessary to choose a different pseudopotential.

Important: Refer to the explanation of different variants to understand the suffix in the name of the potential.

potpaw.64 (latest, recommended)

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/ ghost-state 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

Standard potentials

Standard PAW potentials are appropriate for calculations that mainly involve occupied states, e.g., calculations within density-functional theory without computing optical properties.
List of LDA potentials
Potential nameNumber of valence electronsValence electron configurationENAMX [eV]
H11s1250.0
H.250.251s0.25250.0
H.330.331s0.33250.0
H.420.421s0.42250.0
H.50.51s0.5250.0
H.580.581s0.58250.0
H.660.661s0.66250.0
H.750.751s0.75250.0
H1.251.251s1.25250.0
H1.331.331s1.33250.0
H1.51.51s1.5250.0
H1.661.661s1.66250.0
H1.751.751s1.75250.0
H_AE11000.0
H_h11s1700.0
H_s11s1200.0
He21s2477.779
Li12s1140.0
Li_sv31s2 2s1498.387
Be22s1.9999 2p0.001247.951
Be_sv41s2 2s1.9999 2p0.001308.45
B32s2 2p1318.762
B_h32s2 2p1700.0
B_s32s2 2p1269.251
C42s2 2p2400.0
C_h42s2 2p2742.464
C_s42s2 2p2273.704
N52s2 2p3400.0
N_h52s2 2p3755.833
N_s52s2 2p3279.424
O62s2 2p4400.0
O_h62s2 2p4765.442
O_s62s2 2p4282.604
F72s2 2p5400.0
F_h72s2 2p5772.351
F_s72s2 2p5289.647
Ne82s2 2p6343.403
Na13s1101.956
Na_pv72p6 3s1259.494
Na_sv92s2 2p6 3s1644.874
Mg23s1.999 3p0.001200.0
Mg_pv82p6 3s2403.538
Mg_sv102s2 2p6 3s2473.54
Al33s2 3p1240.957
Si43s2 3p2245.704
P53s2 3p3255.155
P_h53s2 3p3390.903
S63s2 3p4258.602
S_h63s2 3p4402.84
Cl73s2 3p5262.25
Cl_h73s2 3p5409.272
Ar83s2 3p6266.101
K_pv73p6 4s1116.596
K_sv93s2 3p6 4s1259.279
Ca_pv83p6 4s2119.552
Ca_sv103s2 3p6 4s2266.727
Sc33d2 4s1155.006
Sc_sv113s2 3p6 3d2 4s1222.7
Ti43d3 4s1178.52
Ti_pv103p6 3d3 4s1222.435
Ti_sv123s2 3p6 3d3 4s1274.719
V53d4 4s1192.706
V_pv113p6 3d4 4s1263.722
V_sv133s2 3p6 3d4 4s1263.722
Cr63d5 4s1227.202
Cr_pv123p6 3d5 4s1265.753
Cr_sv143s2 3p6 3d5 4s1395.443
Mn73d6 4s1269.944
Mn_pv133p6 3d6 4s1269.944
Mn_sv153s2 3p6 3d6 4s1387.112
Fe83d7 4s1267.969
Fe_pv143p6 3d7 4s1293.303
Fe_sv163s2 3p6 3d7 4s1390.513
Co93d8 4s1268.056
Co_pv153p6 3d8 4s1270.871
Co_sv173s2 3p6 3d8 4s1390.343
Ni103d9 4s1269.618
Ni_pv163p6 3d9 4s1367.726
Cu113d10 4s1295.521
Cu_pv173p6 3d10 4s1368.406
Zn123d10 4s2276.847
Ga34s2 4p1134.8
Ga_d133d10 4s2 4p1282.829
Ga_h133d10 4s2 4p1404.723
Ge44s2 4p2173.969
Ge_d143d10 4s2 4p2310.448
Ge_h143d10 4s2 4p2410.604
As54s2 4p3208.87
As_d153d10 4s2 4p3288.762
Se64s2 4p4211.602
Br74s2 4p5216.224
Kr84s2 4p6185.392
Rb_pv74p6 4d0.001 5s0.999122.21
Rb_sv94s2 4p6 4d0.001 5s0.999220.215
Sr_sv104s2 4p6 4d0.001 5s1.999226.327
Y_sv114s2 4p6 4d2 5s1202.554
Zr_sv124s2 4p6 4d3 5s1230.037
Nb_pv114p6 4d4 5s1207.263
Nb_sv134s2 4p6 4d4 5s1293.304
Mo64d5 5s1224.535
Mo_pv124p6 4d5 5s1224.535
Mo_sv144s2 4p6 4d5 5s1236.514
Tc74d6 5s1228.636
Tc_pv134p6 4d6 5s1263.345
Tc_sv154s2 4p6 4d6 5s1318.479
Ru84d7 5s1213.221
Ru_pv144p6 4d7 5s1239.907
Ru_sv164s2 4p6 4d7 5s1318.687
Rh94d8 5s1228.926
Rh_pv154p6 4d8 5s1247.321
Pd104d9 5s1250.832
Pd_pv164p6 4d9 5s1250.832
Ag114d10 5s1249.752
Ag_pv174p6 4d10 5s1297.68
Cd124d10 5s2274.265
In35s2 5p196.062
In_d134d10 5s2 5p1239.196
Sn45s2 5p2103.318
Sn_d144d10 5s2 5p2241.107
Sb55s2 5p3172.301
Te65s2 5p4175.144
I75s2 5p5175.712
Xe85s2 5p6153.021
Cs_sv95s2 5p6 6s1220.727
Ba_sv105s2 5p6 5d0.001 6s1.999186.981
La114f0.0001 5s2 5p6 5d0.9999 6s2219.044
La_s94f0.0001 5p6 5d0.9999 6s2136.594
Ce124f1 5s2 5p6 5d1 6s2273.088
Ce_h124f1 5s2 5p6 5d1 6s2299.927
Hf45d3 6s1220.431
Hf_pv105p6 5d3 6s1220.431
Hf_sv125s2 5p6 5d4237.414
Ta55d4 6s1223.759
Ta_pv115p6 5d4 6s1223.759
W65d5 6s1223.126
W_sv145s2 5p6 5d5 6s1223.126
Re75d6 6s1226.25
Re_pv135p6 5d6 6s1226.25
Os85d7 6s1228.023
Os_pv145p6 5d7 6s1228.023
Ir95d8 6s1210.837
Pt105d9 6s1230.228
Pt_pv165p6 5d9 6s1294.53
Au115d10 6s1229.869
Hg125d10 6s2233.142
Tl36s2 6p190.239
Tl_d135d10 6s2 6p1237.001
Pb46s2 6p298.039
Pb_d145d10 6s2 6p2237.817
Bi56s2 6p3105.071
Bi_d155d10 6s2 6p3242.856
Po66s2 6p4159.801
Po_d165d10 6s2 6p4264.606
At76s2 6p5161.481
Rn86s2 6p6151.461
Fr_sv96s2 6p6 7s1214.489
Ra_sv106s2 6p6 7s2237.216
Ac115f0.0001 6s2 6p6 6d0.9999 7s2170.048
Th125f1 6s2 6p6 6d1 7s2247.389
Th_s105f1 6p6 6d1 7s2169.575
Pa135f1 6s2 6p6 6d2 7s2252.31
Pa_s115f1 6p6 6d2 7s2193.642
U145f2 6s2 6p6 6d2 7s2252.603
U_s145f2 6s2 6p6 6d2 7s2209.218
Np155f3 6s2 6p6 6d2 7s2254.349
Np_s155f3 6s2 6p6 6d2 7s2213.932
Pu165f4 6s2 6p6 6d2 7s2254.436
Pu_s165f4 6s2 6p6 6d2 7s2211.493
Am175f5 6s2 6p6 6d2 7s2255.953
Cm185f6 6s2 6p6 6d2 7s2258.027
List of PBE potentials
Potential nameNumber of valence electronsValence electron configurationENAMX [eV]
H11s1250.0
H.250.251s0.25250.0
H.330.331s0.33250.0
H.420.421s0.42250.0
H.50.51s0.5250.0
H.580.581s0.58250.0
H.660.661s0.66250.0
H.750.751s0.75250.0
H1.251.251s1.25250.0
H1.331.331s1.33250.0
H1.51.51s1.5250.0
H1.661.661s1.66250.0
H1.751.751s1.75250.0
H_AE11000.0
H_h11s1700.0
H_s11s1200.0
He21s2478.896
He_AE21s22135.871
Li12s1140.0
Li_sv31s2 2s1499.034
Be22s1.99 2p0.01247.543
Be_sv41s2 2s1.99 2p0.01308.768
B32s2 2p1318.614
B_h32s2 2p1700.0
B_s32s2 2p1269.245
C42s2 2p2400.0
C_h42s2 2p2741.689
C_s42s2 2p2273.911
N52s2 2p3400.0
N_h52s2 2p3755.582
N_s52s2 2p3279.692
O62s2 2p4400.0
O_h62s2 2p4765.519
O_s62s2 2p4282.853
F72s2 2p5400.0
F_h72s2 2p5772.626
F_s72s2 2p5289.837
Ne82s2 2p6343.606
Na13s1101.968
Na_pv72p6 3s1259.561
Na_sv92s2 2p6 3s1645.64
Mg23s2200.0
Mg_pv82p6 3s2403.929
Mg_sv102s2 2p6 3s2495.223
Al33s2 3p1240.3
Si43s2 3p2245.345
P53s2 3p3255.04
P_h53s2 3p3390.202
S63s2 3p4258.689
S_h63s2 3p4402.436
Cl73s2 3p5262.472
Cl_h73s2 3p5409.136
Ar83s2 3p6266.408
K_pv73p6 4s1116.731
K_sv93s2 3p6 4s1259.264
Ca_pv83p6 4s2119.559
Ca_sv103s2 3p6 4s2266.622
Sc33d2 4s1154.763
Sc_sv113s2 3p6 3d2 4s1222.66
Ti43d3 4s1178.33
Ti_pv103p6 3d3 4s1222.335
Ti_sv123s2 3p6 3d3 4s1274.61
V53d4 4s1192.543
V_pv113p6 3d4 4s1263.673
V_sv133s2 3p6 3d4 4s1263.673
Cr63d5 4s1227.08
Cr_pv123p6 3d5 4s1265.681
Cr_sv143s2 3p6 3d5 4s1395.471
Mn73d6 4s1269.864
Mn_pv133p6 3d6 4s1269.864
Mn_sv153s2 3p6 3d6 4s1387.187
Fe83d7 4s1267.882
Fe_pv143p6 3d7 4s1293.238
Fe_sv163s2 3p6 3d7 4s1390.558
Co93d8 4s1267.968
Co_pv153p6 3d8 4s1271.042
Co_sv173s2 3p6 3d8 4s1390.362
Ni103d9 4s1269.532
Ni_pv163p6 3d9 4s1367.986
Cu113d10 4s1295.446
Cu_pv173p6 3d10 4s1368.648
Zn123d10 4s2276.723
Ga34s2 4p1134.678
Ga_d133d10 4s2 4p1282.691
Ga_h133d10 4s2 4p1404.601
Ge44s2 4p2173.807
Ge_d143d10 4s2 4p2310.294
Ge_h143d10 4s2 4p2410.425
As54s2 4p3208.702
As_d153d10 4s2 4p3288.651
Se64s2 4p4211.555
Br74s2 4p5216.285
Kr84s2 4p6185.331
Rb_pv74p6 4d0.001 5s0.999121.882
Rb_sv94s2 4p6 4d0.001 5s0.999220.112
Sr_sv104s2 4p6 4d0.001 5s1.999229.353
Y_sv114s2 4p6 4d2 5s1202.626
Zr_sv124s2 4p6 4d3 5s1229.898
Nb_pv114p6 4d4 5s1208.608
Nb_sv134s2 4p6 4d4 5s1293.235
Mo64d5 5s1224.584
Mo_pv124p6 4d5 5s1224.584
Mo_sv144s2 4p6 4d5 5s1242.676
Tc74d6 5s1228.694
Tc_pv134p6 4d6 5s1263.523
Tc_sv154s2 4p6 4d6 5s1318.703
Ru84d7 5s1213.271
Ru_pv144p6 4d7 5s1240.049
Ru_sv164s2 4p6 4d7 5s1318.855
Rh94d8 5s1228.996
Rh_pv154p6 4d8 5s1247.408
Pd104d9 5s1250.925
Pd_pv164p6 4d9 5s1250.925
Ag114d10 5s1249.844
Ag_pv174p6 4d10 5s1297.865
Cd124d10 5s2274.336
In35s2 5p195.934
In_d134d10 5s2 5p1239.211
Sn45s2 5p2103.236
Sn_d144d10 5s2 5p2241.083
Sb55s2 5p3172.069
Te65s2 5p4174.982
I75s2 5p5175.647
Xe85s2 5p6153.118
Cs_sv95s2 5p6 6s1220.318
Ba_sv105s2 5p6 5d0.01 6s1.99187.181
La114f0.0001 5s2 5p6 5d0.9999 6s2219.292
La_s95p6 5d1 6s2136.53
Ce124f1 5s2 5p6 5d1 6s2273.042
Ce_3115s2 5p6 5d1 6s2176.506
Ce_h124f1 5s2 5p6 5d1 6s2299.9
Pr134f2.5 5s2 5p6 5d0.5 6s2337.25
Pr_3115s2 5p6 5d1 6s2181.719
Pr_h134f2.5 5s2 5p6 5d0.5 6s2400.742
Nd144f3.5 5s2 5p6 5d0.5 6s2338.34
Nd_3115s2 5p6 5d1 6s2182.619
Nd_h144f3.5 5s2 5p6 5d0.5 6s2402.016
Pm154f4.5 5s2 5p6 5d0.5 6s2340.358
Pm_3115s2 5p6 5d1 6s2176.959
Pm_h154f4.5 5s2 5p6 5d0.5 6s2404.406
Sm164f5.5 5s2 5p6 5d0.5 6s2341.177
Sm_3115s2 5p6 5d1 6s2177.087
Sm_h164f5.5 5s2 5p6 5d0.5 6s2405.382
Eu174f6.5 5s2 5p6 5d0.5 6s2344.705
Eu_285p6 6s299.328
Eu_395p6 5d1 6s2129.057
Eu_h174f6.5 5s2 5p6 5d0.5 6s2403.212
Gd184f7.5 5s2 5p6 5d0.5 6s2342.859
Gd_395p6 5d1 6s2154.332
Gd_h184f7.5 5s2 5p6 5d0.5 6s2407.403
Tb194f8.5 5s2 5p6 5d0.5 6s2340.855
Tb_395p6 5d1 6s2155.613
Tb_h194f8.5 5s2 5p6 5d0.5 6s2405.043
Dy204f9.5 5s2 5p6 5d0.5 6s2341.547
Dy_395p6 5d1 6s2155.713
Dy_h204f9.5 5s2 5p6 5d0.5 6s2405.886
Ho214f10.5 5s2 5p6 5d0.5 6s2343.845
Ho_395p6 5d1 6s2154.137
Ho_h214f10.5 5s2 5p6 5d0.5 6s2415.91
Er224f11.5 5s2 5p6 5d0.5 6s2346.295
Er_285p6 6s2119.75
Er_395p6 5d1 6s2155.037
Er_h224f11.5 5s2 5p6 5d0.5 6s2429.583
Tm234f12.5 5s2 5p6 5d0.5 6s2344.206
Tm_395p6 5d1 6s2149.221
Tm_h234f12.5 5s2 5p6 5d0.5 6s2419.812
Yb244f13.5 5s2 5p6 5d0.5 6s2344.312
Yb_285p6 6s2112.578
Yb_395p6 5d1 6s2188.359
Yb_h244f13.5 5s2 5p6 5d0.5 6s2409.285
Lu254f14 5s2 5p6 5d1 6s2255.695
Lu_395p6 5d1 6s2154.992
Hf45d3 6s1220.334
Hf_pv105p6 5d3 6s1220.334
Hf_sv125s2 5p6 5d4237.444
Ta55d4 6s1223.667
Ta_pv115p6 5d4 6s1223.667
W65d5 6s1223.057
W_sv145s2 5p6 5d5 6s1223.057
Re75d6 6s1226.216
Re_pv135p6 5d6 6s1226.216
Os85d7 6s1228.022
Os_pv145p6 5d7 6s1228.022
Ir95d8 6s1210.864
Pt105d9 6s1230.283
Pt_pv165p6 5d9 6s1294.607
Au115d10 6s1229.943
Hg125d10 6s2233.204
Tl36s2 6p190.14
Tl_d135d10 6s2 6p1237.053
Pb46s2 6p297.973
Pb_d145d10 6s2 6p2237.835
Bi56s2 6p3105.037
Bi_d155d10 6s2 6p3242.839
Po66s2 6p4159.707
Po_d165d10 6s2 6p4264.565
At76s2 6p5161.43
Rn86s2 6p6151.497
Fr_sv96s2 6p6 7s1214.54
Ra_sv106s2 6p6 7s2237.367
Ac116s2 6p6 6d1 7s2172.351
Th125f1 6s2 6p6 6d1 7s2247.306
Th_s105f1 6p6 6d1 7s2169.363
Pa135f1 6s2 6p6 6d2 7s2252.193
Pa_s115f1 6p6 6d2 7s2193.466
U145f2 6s2 6p6 6d2 7s2252.502
U_s145f2 6s2 6p6 6d2 7s2209.23
Np155f3 6s2 6p6 6d2 7s2254.26
Np_s155f3 6s2 6p6 6d2 7s2207.713
Pu165f4 6s2 6p6 6d2 7s2254.353
Pu_s165f4 6s2 6p6 6d2 7s2207.83
Am175f5 6s2 6p6 6d2 7s2255.875
Cm185f6 6s2 6p6 6d2 7s2257.953
Cf205f8 6s2 6p6 6d2 7s2414.614

GW potentials

GW potentials are recommended for calculations involving unoccupied states, e.g., computing optical properties or using many-body perturbation theory.
List of LDA potentials
Potential nameNumber of valence electronsValence electron configurationENAMX [eV]
H_GW11s1300.0
H_h_GW11s1700.0
He_GW21s2404.806
Li_AE_GW31s2 2p1433.253
Li_GW12s1112.417
Li_sv_GW31s2 2p1433.253
Be_GW22s1.9999 2p0.001247.951
Be_sv_GW41s2 2p2536.216
B_GW32s2 2p1318.762
B_GW_new32s2 2p1318.762
C_GW42s2 2p2413.992
C_GW_new42s2 2p2433.894
C_h_GW42s2 2p2742.464
C_s_GW42s2 2p2304.668
N_GW52s2 2p3420.681
N_GW_new52s2 2p3452.165
N_h_GW52s2 2p3755.833
N_s_GW52s2 2p3312.431
O_GW62s2 2p4414.315
O_GW_new62s2 2p4466.114
O_h_GW62s2 2p4765.442
O_s_GW62s2 2p4334.366
F_GW72s2 2p5487.335
F_GW_new72s2 2p5479.919
F_h_GW72s2 2p5847.822
Ne_GW82s2 2p6431.952
Ne_s_GW82s2 2p6317.594
Na_sv_GW92s2 2p6 3p1372.86
Mg_GW23s2126.671
Mg_pv_GW82p6 3s2403.538
Mg_sv_GW102s2 2p6 3d2430.099
Al_GW33s2 3p1240.957
Al_sv_GW112s2 2p6 3s2 3p1411.007
Si_GW43s2 3p2245.704
Si_sv_GW122s2 2p6 3s2 3p2546.548
P_GW53s2 3p3255.155
S_GW63s2 3p4258.602
Cl_GW73s2 3p5262.25
Ar_GW83s2 3p6290.518
K_sv_GW93s2 3p6 3d1248.606
Ca_sv_GW103s2 3p6 3d2281.209
Sc_sv_GW113s2 3p6 3d3378.598
Ti_sv_GW123s2 3p6 3d4383.48
V_sv_GW133s2 3p6 3d5382.093
Cr_sv_GW143s2 3p6 3d6384.753
Mn_GW73d6 4s1278.537
Mn_sv_GW153s2 3p6 3d7384.488
Fe_GW83d7 4s1321.044
Fe_sv_GW163s2 3p6 3d8387.727
Co_GW93d8 4s1323.447
Co_sv_GW173s2 3p6 3d9387.407
Ni_GW103d9 4s1357.352
Ni_sv_GW183s2 3p6 3d10389.485
Cu_GW113d10 4s1417.032
Cu_sv_GW193s2 3p6 3d10 4s1466.991
Zn_GW123d10 4s2328.312
Zn_sv_GW203s2 3p6 3d10 4s2401.745
Ga_GW34s2 4p1134.8
Ga_d_GW133d10 4s2 4p1404.723
Ga_sv_GW213s2 3p6 3d10 4s2 4p1404.723
Ge_GW44s2 4p2173.969
Ge_d_GW143d10 4s2 4p2375.614
Ge_sv_GW223s2 3p6 3d10 4s2 4p2410.604
As_GW54s2 4p3208.87
As_sv_GW233s2 3p6 3d10 4s2 4p3415.514
Se_GW64s2 4p4211.602
Se_sv_GW243s2 3p6 3d10 4s2 4p4469.258
Br_GW74s2 4p5216.224
Br_sv_GW253s2 3p6 3d10 4s2 4p5475.88
Kr_GW84s2 4p6252.563
Rb_sv_GW94s2 4p6 4d1220.92
Sr_sv_GW104s2 4p6 4d2224.532
Y_sv_GW114s2 4p6 4d3339.94
Zr_sv_GW124s2 4p6 4d4346.437
Nb_sv_GW134s2 4p6 4d5353.857
Mo_sv_GW144s2 4p6 4d6344.65
Tc_sv_GW154s2 4p6 4d7350.798
Ru_sv_GW164s2 4p6 4d8347.881
Rh_GW94d8 5s1247.321
Rh_sv_GW174s2 4p6 4d9350.989
Pd_GW104d9 5s1250.832
Pd_sv_GW184s2 4p6 4d10355.88
Ag_GW114d10 5s1249.752
Ag_sv_GW194s2 4p6 4d11354.226
Cd_GW124d10 5s2253.99
Cd_sv_GW204s2 4p6 4d10 5s2361.653
In_d_GW134d10 5s2 5p1278.582
In_sv_GW214s2 4p6 4d10 5s2 5p1366.636
Sn_d_GW144d10 5s2 5p2260.086
Sn_sv_GW224s2 4p6 4d10 5s2 5p2368.704
Sb_GW55s2 5p3172.301
Sb_d_GW154d10 5s2 5p3263.147
Sb_sv_GW234s2 4p6 4d10 5s2 5p3372.498
Te_GW65s2 5p4175.144
Te_sv_GW244s2 4p6 4d10 5s2 5p4376.686
I_GW75s2 5p5175.712
I_sv_GW254s2 4p6 4d10 5s2 5p5381.757
Xe_GW85s2 5p6179.528
Xe_sv_GW264s2 4p6 4d10 5s2 5p6400.581
Cs_sv_GW95s2 5p6 5d1198.012
Ba_sv_GW105s2 5p6 5d2237.484
La_GW114f0.2 5s2 5p6 5d0.8 6s2313.728
Ce_GW124f1 5s2 5p6 5d1 6s2304.649
Hf_sv_GW125s2 5p6 5d4308.829
Ta_sv_GW135s2 5p6 5d5285.798
W_sv_GW145s2 5p6 5d6316.943
Re_sv_GW155s2 5p6 5d7316.85
Os_sv_GW165s2 5p6 5d8319.628
Ir_sv_GW175s2 5p6 5d9319.708
Pt_GW105d9 6s1248.657
Pt_sv_GW185s2 5p6 5d10323.536
Au_GW115d10 6s1248.263
Au_sv_GW195s2 5p6 5d11306.52
Hg_sv_GW205s2 5p6 5d10 6s2311.949
Tl_d_GW155s2 5d10 6s2 6p1237.001
Tl_sv_GW215s2 5p6 5d10 6s2 6p1316.502
Pb_d_GW165s2 5d10 6s2 6p2237.793
Pb_sv_GW225s2 5p6 5d10 6s2 6p2317.138
Bi_GW56s2 6p3146.628
Bi_d_GW175s2 5d10 6s2 6p3261.89
Bi_sv_GW235s2 5p6 5d10 6s2 6p3323.502
Po_d_GW185s2 5d10 6s2 6p4267.666
Po_sv_GW245s2 5p6 5d10 6s2 6p4326.653
At_d_GW175d10 6s2 6p5266.303
At_sv_GW255s2 5p6 5d10 6s2 6p5328.597
Rn_d_GW185d10 6s2 6p6267.397
Rn_sv_GW265s2 5p6 5d10 6s2 6p6329.841
List of PBE potentials
Potential nameNumber of valence electronsValence electron configurationENAMX [eV]
H_GW11s1300.0
H_GW_new11s1536.615
H_h_GW11s1700.0
He_GW21s2405.78
Li_AE_GW31s2 2p1433.699
Li_GW12s1112.104
Li_sv_GW31s2 2p1433.699
Be_GW22s1.9999 2p0.001247.543
Be_sv_GW41s2 2p2537.454
B_GW32s2 2p1318.614
B_GW_new32s2 2p1318.614
B_h_GW32s2 2p1731.373
C_GW42s2 2p2413.992
C_GW_new42s2 2p2433.983
C_h_GW42s2 2p2741.689
C_s_GW42s2 2p2304.843
N_GW52s2 2p3420.902
N_GW_new52s2 2p3452.633
N_h_GW52s2 2p3755.582
N_s_GW52s2 2p3312.986
O_GW62s2 2p4414.635
O_GW_new62s2 2p4466.797
O_h_GW62s2 2p4765.519
O_s_GW62s2 2p4334.664
F_GW72s2 2p5487.698
F_GW_new72s2 2p5480.281
F_h_GW72s2 2p5848.626
Ne_GW82s2 2p6432.275
Ne_s_GW82s2 2p6318.26
Na_sv_GW92s2 2p6 3p1372.853
Mg_GW23s2126.143
Mg_pv_GW82p6 3s2403.929
Mg_sv_GW102s2 2p6 3d2429.893
Al_GW33s2 3p1240.3
Al_sv_GW112s2 2p6 3s2 3p1411.109
Si_GW43s2 3p2245.345
Si_sv_GW122s2 2p6 3s2 3p2547.578
P_GW53s2 3p3255.04
S_GW63s2 3p4258.689
Cl_GW73s2 3p5262.472
Ar_GW83s2 3p6290.599
K_sv_GW93s2 3p6 3d1248.998
Ca_sv_GW103s2 3p6 3d2281.43
Sc_sv_GW113s2 3p6 3d3378.961
Ti_sv_GW123s2 3p6 3d4383.774
V_sv_GW133s2 3p6 3d5382.321
Cr_sv_GW143s2 3p6 3d6384.932
Mn_GW73d6 4s1278.466
Mn_sv_GW153s2 3p6 3d7384.627
Fe_GW83d7 4s1321.007
Fe_sv_GW163s2 3p6 3d8387.837
Co_GW93d8 4s1323.4
Co_sv_GW173s2 3p6 3d9387.491
Ni_GW103d9 4s1357.323
Ni_sv_GW183s2 3p6 3d10389.645
Cu_GW113d10 4s1417.039
Cu_sv_GW193s2 3p6 3d10 4s1467.331
Zn_GW123d10 4s2328.191
Zn_sv_GW203s2 3p6 3d10 4s2401.665
Ga_GW34s2 4p1134.678
Ga_d_GW133d10 4s2 4p1404.602
Ga_sv_GW213s2 3p6 3d10 4s2 4p1404.602
Ge_GW44s2 4p2173.807
Ge_d_GW143d10 4s2 4p2375.434
Ge_sv_GW223s2 3p6 3d10 4s2 4p2410.425
As_GW54s2 4p3208.702
As_sv_GW233s2 3p6 3d10 4s2 4p3415.313
Se_GW64s2 4p4211.555
Se_sv_GW243s2 3p6 3d10 4s2 4p4469.344
Br_GW74s2 4p5216.285
Br_sv_GW253s2 3p6 3d10 4s2 4p5475.692
Kr_GW84s2 4p6252.232
Rb_sv_GW94s2 4p6 4d1221.197
Sr_sv_GW104s2 4p6 4d2224.817
Y_sv_GW114s2 4p6 4d3339.758
Zr_sv_GW124s2 4p6 4d4346.364
Nb_sv_GW134s2 4p6 4d5353.872
Mo_sv_GW144s2 4p6 4d6344.914
Tc_sv_GW154s2 4p6 4d7351.044
Ru_sv_GW164s2 4p6 4d8348.106
Rh_GW94d8 5s1247.408
Rh_sv_GW174s2 4p6 4d9351.206
Pd_GW104d9 5s1250.925
Pd_sv_GW184s2 4p6 4d10356.093
Ag_GW114d10 5s1249.844
Ag_sv_GW194s2 4p6 4d11354.43
Cd_GW124d10 5s2254.045
Cd_sv_GW204s2 4p6 4d10 5s2361.806
In_d_GW134d10 5s2 5p1278.624
In_sv_GW214s2 4p6 4d10 5s2 5p1366.771
Sn_d_GW144d10 5s2 5p2260.066
Sn_sv_GW224s2 4p6 4d10 5s2 5p2368.778
Sb_GW55s2 5p3172.069
Sb_d_GW154d10 5s2 5p3263.1
Sb_sv_GW234s2 4p6 4d10 5s2 5p3372.491
Te_GW65s2 5p4174.982
Te_sv_GW244s2 4p6 4d10 5s2 5p4376.618
I_GW75s2 5p5175.647
I_sv_GW254s2 4p6 4d10 5s2 5p5381.674
Xe_GW85s2 5p6179.547
Xe_sv_GW264s2 4p6 4d10 5s2 5p6400.476
Cs_sv_GW95s2 5p6 5d1198.101
Ba_sv_GW105s2 5p6 5d1 6s1267.02
La_GW114f0.2 5s2 5p6 5d0.8 6s2313.688
Ce_GW124f1 5s2 5p6 5d1 6s2304.625
Hf_sv_GW125s2 5p6 5d4309.037
Ta_sv_GW135s2 5p6 5d5286.008
W_sv_GW145s2 5p6 5d6317.132
Re_sv_GW155s2 5p6 5d7317.012
Os_sv_GW165s2 5p6 5d8319.773
Ir_sv_GW175s2 5p6 5d9319.843
Pt_GW105d9 6s1248.716
Pt_sv_GW185s2 5p6 5d10323.669
Au_GW115d10 6s1248.344
Au_sv_GW195s2 5p6 5d11306.658
Hg_sv_GW205s2 5p6 5d10 6s2312.028
Tl_d_GW155s2 5d10 6s2 6p1237.053
Tl_sv_GW215s2 5p6 5d10 6s2 6p1316.583
Pb_d_GW165s2 5d10 6s2 6p2237.809
Pb_sv_GW225s2 5p6 5d10 6s2 6p2317.193
Bi_GW56s2 6p3146.53
Bi_d_GW175s2 5d10 6s2 6p3261.876
Bi_sv_GW235s2 5p6 5d10 6s2 6p3323.513
Po_d_GW185s2 5d10 6s2 6p4267.847
Po_sv_GW245s2 5p6 5d10 6s2 6p4326.618
At_d_GW175d10 6s2 6p5266.251
At_sv_GW255s2 5p6 5d10 6s2 6p5328.529
Rn_d_GW185d10 6s2 6p6267.347
Rn_sv_GW265s2 5p6 5d10 6s2 6p6329.758

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.

Standard potentials

List of LDA potentials
Potential nameNumber of valence electronsValence electron configurationENAMX [eV]
H11s1250.0
H.250.251s0.25250.0
H.330.331s0.33250.0
H.420.421s0.42250.0
H.50.51s0.5250.0
H.580.581s0.58250.0
H.660.661s0.66250.0
H.750.751s0.75250.0
H1.251.251s1.25250.0
H1.331.331s1.33250.0
H1.51.51s1.5250.0
H1.661.661s1.66250.0
H1.751.751s1.75250.0
H_AE11000.0
H_h11s1700.0
H_s11s1200.0
He21s2477.779
Li12s1140.0
Li_sv31s2 2s1498.387
Be22s1.9999 2p0.001247.951
Be_sv41s2 2s1.9999 2p0.001308.45
B32s2 2p1318.762
B_h32s2 2p1700.0
B_s32s2 2p1269.251
C42s2 2p2400.0
C_h42s2 2p2700.0
C_s42s2 2p2273.704
N52s2 2p3400.0
N_h52s2 2p3700.0
N_s52s2 2p3279.424
O62s2 2p4400.0
O_h62s2 2p4700.0
O_s62s2 2p4282.604
F72s2 2p5400.0
F_h72s2 2p5772.351
F_s72s2 2p5289.647
Ne82s2 2p6343.403
Na13s1101.956
Na_pv72p6 3s1259.494
Na_sv92s2 2p6 3s1644.874
Mg23s1.999 3p0.001200.0
Mg_pv82p6 3s2403.538
Mg_sv102s2 2p6 3s2473.54
Al33s2 3p1240.957
Si43s2 3p2245.704
P53s2 3p3255.155
P_h53s2 3p3390.903
S63s2 3p4258.602
S_h63s2 3p4402.84
Cl73s2 3p5262.25
Cl_h73s2 3p5409.272
Ar83s2 3p6266.101
K_pv73p6 4s1116.596
K_sv93s2 3p6 4s1259.279
Ca_pv83p6 4s2119.552
Ca_sv103s2 3p6 4s2266.727
Sc33d2 4s1155.006
Sc_sv113s2 3p6 3d2 4s1222.7
Ti43d3 4s1178.52
Ti_pv103p6 3d3 4s1222.435
Ti_sv123s2 3p6 3d3 4s1274.719
V53d4 4s1192.706
V_pv113p6 3d4 4s1263.722
V_sv133s2 3p6 3d4 4s1263.722
Cr63d5 4s1227.202
Cr_pv123p6 3d5 4s1265.753
Cr_sv143s2 3p6 3d5 4s1395.443
Mn73d6 4s1269.944
Mn_pv133p6 3d6 4s1269.944
Mn_sv153s2 3p6 3d6 4s1387.112
Fe83d7 4s1267.969
Fe_pv143p6 3d7 4s1293.303
Fe_sv163s2 3p6 3d7 4s1390.513
Co93d8 4s1268.056
Co_pv153p6 3d8 4s1270.871
Co_sv173s2 3p6 3d8 4s1390.343
Ni103d9 4s1269.618
Ni_pv163p6 3d9 4s1367.726
Cu113d10 4s1295.521
Cu_pv173p6 3d10 4s1368.406
Zn123d10 4s2276.847
Ga34s2 4p1134.8
Ga_d133d10 4s2 4p1282.829
Ga_h133d10 4s2 4p1404.723
Ge44s2 4p2173.969
Ge_d143d10 4s2 4p2310.448
Ge_h143d10 4s2 4p2410.604
As54s2 4p3208.87
As_d153d10 4s2 4p3288.762
Se64s2 4p4211.602
Br74s2 4p5216.224
Kr84s2 4p6185.392
Rb_pv74p6 4d0.001 5s0.999122.21
Rb_sv94s2 4p6 4d0.001 5s0.999220.215
Sr_sv104s2 4p6 4d0.001 5s1.999226.327
Y_sv114s2 4p6 4d2 5s1202.554
Zr_sv124s2 4p6 4d3 5s1230.037
Nb_pv114p6 4d4 5s1207.263
Nb_sv134s2 4p6 4d4 5s1293.304
Mo64d5 5s1224.535
Mo_pv124p6 4d5 5s1224.535
Mo_sv144s2 4p6 4d5 5s1236.514
Tc74d6 5s1228.636
Tc_pv134p6 4d6 5s1263.345
Tc_sv154s2 4p6 4d6 5s1318.479
Ru84d7 5s1213.221
Ru_pv144p6 4d7 5s1239.907
Ru_sv164s2 4p6 4d7 5s1318.687
Rh94d8 5s1228.926
Rh_pv154p6 4d8 5s1247.321
Pd104d9 5s1250.832
Pd_pv164p6 4d9 5s1250.832
Ag114d10 5s1249.752
Ag_pv174p6 4d10 5s1297.68
Cd124d10 5s2274.265
In35s2 5p196.062
In_d134d10 5s2 5p1239.196
Sn45s2 5p2103.318
Sn_d144d10 5s2 5p2241.107
Sb55s2 5p3172.301
Te65s2 5p4175.144
I75s2 5p5175.712
Xe85s2 5p6153.021
Cs_sv95s2 5p6 6s1220.727
Ba_sv105s2 5p6 5d0.001 6s1.999186.981
La114f0.0001 5s2 5p6 5d0.9999 6s2219.044
La_s94f0.0001 5p6 5d0.9999 6s2136.594
Ce124f1 5s2 5p6 5d1 6s2273.088
Ce_h124f1 5s2 5p6 5d1 6s2299.927
Hf45d3 6s1220.431
Hf_pv105p6 5d3 6s1220.431
Hf_sv125s2 5p6 5d4237.414
Ta55d4 6s1223.759
Ta_pv115p6 5d4 6s1223.759
W65d5 6s1223.126
W_sv145s2 5p6 5d5 6s1223.126
Re75d6 6s1226.25
Re_pv135p6 5d6 6s1226.25
Os85d7 6s1228.023
Os_pv145p6 5d7 6s1228.023
Ir95d8 6s1210.837
Pt105d9 6s1230.228
Pt_pv165p6 5d9 6s1294.53
Au115d10 6s1229.869
Hg125d10 6s2233.142
Tl36s2 6p190.239
Tl_d135d10 6s2 6p1237.001
Pb46s2 6p298.039
Pb_d145d10 6s2 6p2237.817
Bi56s2 6p3105.071
Bi_d155d10 6s2 6p3242.856
Po66s2 6p4159.801
Po_d165d10 6s2 6p4264.606
At76s2 6p5161.481
Rn86s2 6p6152.086
Fr_sv96s2 6p6 7s1214.489
Ra_sv106s2 6p6 7s2237.216
Ac115f0.0001 6s2 6p6 6d0.9999 7s2170.048
Th125f1 6s2 6p6 6d1 7s2247.389
Th_s105f1 6p6 6d1 7s2169.575
Pa135f1 6s2 6p6 6d2 7s2252.31
Pa_s115f1 6p6 6d2 7s2193.642
U145f2 6s2 6p6 6d2 7s2252.603
U_s145f2 6s2 6p6 6d2 7s2209.218
Np155f3 6s2 6p6 6d2 7s2254.349
Np_s155f3 6s2 6p6 6d2 7s2213.932
Pu165f4 6s2 6p6 6d2 7s2254.436
Pu_s165f4 6s2 6p6 6d2 7s2211.493
Am175f5 6s2 6p6 6d2 7s2255.953
Cm185f6 6s2 6p6 6d2 7s2258.027
List of PBE potentials
Potential nameNumber of valence electronsValence electron configurationENAMX [eV]
H11s1250.0
H.250.251s0.25250.0
H.330.331s0.33250.0
H.420.421s0.42250.0
H.50.51s0.5250.0
H.580.581s0.58250.0
H.660.661s0.66250.0
H.750.751s0.75250.0
H1.251.251s1.25250.0
H1.331.331s1.33250.0
H1.51.51s1.5250.0
H1.661.661s1.66250.0
H1.751.751s1.75250.0
H_AE11000.0
H_h11s1700.0
H_s11s1200.0
He21s2478.896
He_AE21s22135.871
Li12s1140.0
Li_sv31s2 2s1499.034
Be22s1.99 2p0.01247.543
Be_sv41s2 2s1.99 2p0.01308.768
B32s2 2p1318.614
B_h32s2 2p1700.0
B_s32s2 2p1269.245
C42s2 2p2400.0
C_h42s2 2p2700.0
C_s42s2 2p2273.911
N52s2 2p3400.0
N_h52s2 2p3700.0
N_s52s2 2p3279.692
O62s2 2p4400.0
O_h62s2 2p4700.0
O_s62s2 2p4282.853
F72s2 2p5400.0
F_h72s2 2p5772.626
F_s72s2 2p5289.837
Ne82s2 2p6343.606
Na13s1101.968
Na_pv72p6 3s1259.561
Na_sv92s2 2p6 3s1645.64
Mg23s2200.0
Mg_pv82p6 3s2403.929
Mg_sv102s2 2p6 3s2495.223
Al33s2 3p1240.3
Si43s2 3p2245.345
P53s2 3p3255.04
P_h53s2 3p3390.202
S63s2 3p4258.689
S_h63s2 3p4402.436
Cl73s2 3p5262.472
Cl_h73s2 3p5409.136
Ar83s2 3p6266.408
K_pv73p6 4s1116.731
K_sv93s2 3p6 4s1259.264
Ca_pv83p6 4s2119.559
Ca_sv103s2 3p6 4s2266.622
Sc33d2 4s1154.763
Sc_sv113s2 3p6 3d2 4s1222.66
Ti43d3 4s1178.33
Ti_pv103p6 3d3 4s1222.335
Ti_sv123s2 3p6 3d3 4s1274.61
V53d4 4s1192.543
V_pv113p6 3d4 4s1263.673
V_sv133s2 3p6 3d4 4s1263.673
Cr63d5 4s1227.08
Cr_pv123p6 3d5 4s1265.681
Cr_sv143s2 3p6 3d5 4s1395.471
Mn73d6 4s1269.864
Mn_pv133p6 3d6 4s1269.864
Mn_sv153s2 3p6 3d6 4s1387.187
Fe83d7 4s1267.882
Fe_pv143p6 3d7 4s1293.238
Fe_sv163s2 3p6 3d7 4s1390.558
Co93d8 4s1267.968
Co_pv153p6 3d8 4s1271.042
Co_sv173s2 3p6 3d8 4s1390.362
Ni103d9 4s1269.532
Ni_pv163p6 3d9 4s1367.986
Cu113d10 4s1295.446
Cu_pv173p6 3d10 4s1368.648
Zn123d10 4s2276.723
Ga34s2 4p1134.678
Ga_d133d10 4s2 4p1282.691
Ga_h133d10 4s2 4p1404.601
Ge44s2 4p2173.807
Ge_d143d10 4s2 4p2310.294
Ge_h143d10 4s2 4p2410.425
As54s2 4p3208.702
As_d153d10 4s2 4p3288.651
Se64s2 4p4211.555
Br74s2 4p5216.285
Kr84s2 4p6185.331
Rb_pv74p6 4d0.001 5s0.999121.882
Rb_sv94s2 4p6 4d0.001 5s0.999220.112
Sr_sv104s2 4p6 4d0.001 5s1.999229.353
Y_sv114s2 4p6 4d2 5s1202.626
Zr_sv124s2 4p6 4d3 5s1229.898
Nb_pv114p6 4d4 5s1208.608
Nb_sv134s2 4p6 4d4 5s1293.235
Mo64d5 5s1224.584
Mo_pv124p6 4d5 5s1224.584
Mo_sv144s2 4p6 4d5 5s1242.676
Tc74d6 5s1228.694
Tc_pv134p6 4d6 5s1263.523
Tc_sv154s2 4p6 4d6 5s1318.703
Ru84d7 5s1213.271
Ru_pv144p6 4d7 5s1240.049
Ru_sv164s2 4p6 4d7 5s1318.855
Rh94d8 5s1228.996
Rh_pv154p6 4d8 5s1247.408
Pd104d9 5s1250.925
Pd_pv164p6 4d9 5s1250.925
Ag114d10 5s1249.844
Ag_pv174p6 4d10 5s1297.865
Cd124d10 5s2274.336
In35s2 5p195.934
In_d134d10 5s2 5p1239.211
Sn45s2 5p2103.236
Sn_d144d10 5s2 5p2241.083
Sb55s2 5p3172.069
Te65s2 5p4174.982
I75s2 5p5175.647
Xe85s2 5p6153.118
Cs_sv95s2 5p6 6s1220.318
Ba_sv105s2 5p6 5d0.01 6s1.99187.181
La114f0.0001 5s2 5p6 5d0.9999 6s2219.292
La_s95p6 5d1 6s2136.53
Ce124f1 5s2 5p6 5d1 6s2273.042
Ce_3115s2 5p6 5d1 6s2176.506
Ce_h124f1 5s2 5p6 5d1 6s2299.9
Pr134f2 5s2 5p6 5d1 6s2272.941
Pr_3115s2 5p6 5d1 6s2181.719
Nd144f3 5s2 5p6 5d1 6s2253.189
Nd_3115s2 5p6 5d1 6s2182.619
Pm154f4 5s2 5p6 5d1 6s2258.627
Pm_3115s2 5p6 5d1 6s2176.959
Sm164f5 5s2 5p6 5d1 6s2257.515
Sm_3115s2 5p6 5d1 6s2177.087
Eu174f7 5s2 5p6 6s2249.668
Eu_285p6 6s299.328
Eu_395p6 5d1 6s2129.057
Gd184f7 5s2 5p6 5d1 6s2256.472
Gd_395p6 5d1 6s2154.332
Tb194f8 5s2 5p6 5d1 6s2264.824
Tb_395p6 5d1 6s2155.613
Dy204f9 5s2 5p6 5d1 6s2255.467
Dy_395p6 5d1 6s2155.713
Ho214f10 5s2 5p6 5d1 6s2257.168
Ho_395p6 5d1 6s2154.137
Er224f11 5s2 5p6 5d1 6s2298.116
Er_285p6 6s2119.75
Er_395p6 5d1 6s2155.037
Tm234f12 5s2 5p6 5d1 6s2257.42
Tm_395p6 5d1 6s2149.221
Yb244f14 5s2 5p6 6s2253.028
Yb_285p6 6s2112.578
Yb_395p6 5d1 6s2188.359
Lu254f14 5s2 5p6 5d1 6s2255.695
Lu_395p6 5d1 6s2154.992
Hf45d3 6s1220.334
Hf_pv105p6 5d3 6s1220.334
Hf_sv125s2 5p6 5d4237.444
Ta55d4 6s1223.667
Ta_pv115p6 5d4 6s1223.667
W65d5 6s1223.057
W_sv145s2 5p6 5d5 6s1223.057
Re75d6 6s1226.216
Re_pv135p6 5d6 6s1226.216
Os85d7 6s1228.022
Os_pv145p6 5d7 6s1228.022
Ir95d8 6s1210.864
Pt105d9 6s1230.283
Pt_pv165p6 5d9 6s1294.607
Au115d10 6s1229.943
Hg125d10 6s2233.204
Tl36s2 6p190.14
Tl_d135d10 6s2 6p1237.053
Pb46s2 6p297.973
Pb_d145d10 6s2 6p2237.835
Bi56s2 6p3105.037
Bi_d155d10 6s2 6p3242.839
Po66s2 6p4159.707
Po_d165d10 6s2 6p4264.565
At76s2 6p5161.43
Rn86s2 6p6152.121
Fr_sv96s2 6p6 7s1214.54
Ra_sv106s2 6p6 7s2237.367
Ac116s2 6p6 6d1 7s2172.351
Th125f1 6s2 6p6 6d1 7s2247.306
Th_s105f1 6p6 6d1 7s2169.363
Pa135f1 6s2 6p6 6d2 7s2252.193
Pa_s115f1 6p6 6d2 7s2193.466
U145f2 6s2 6p6 6d2 7s2252.502
U_s145f2 6s2 6p6 6d2 7s2209.23
Np155f3 6s2 6p6 6d2 7s2254.26
Np_s155f3 6s2 6p6 6d2 7s2207.713
Pu165f4 6s2 6p6 6d2 7s2254.353
Pu_s165f4 6s2 6p6 6d2 7s2207.83
Am175f5 6s2 6p6 6d2 7s2255.875
Cm185f6 6s2 6p6 6d2 7s2257.953
Cf205f8 6s2 6p6 6d2 7s2414.614

GW potentials

List of LDA potentials
Potential nameNumber of valence electronsValence electron configurationENAMX [eV]
H_GW11s1300.0
H_h_GW11s1700.0
He_GW21s2404.806
Li_AE_GW31s2 2p1433.253
Li_GW12s1112.417
Li_sv_GW31s2 2p1433.253
Be_GW22s1.9999 2p0.001247.951
Be_sv_GW41s2 2p2536.216
B_GW32s2 2p1318.762
C_GW42s2 2p2413.992
C_GW_new42s2 2p2413.992
C_h_GW42s2 2p2742.464
N_GW52s2 2p3420.681
N_GW_new52s2 2p3420.681
N_h_GW52s2 2p3755.833
N_s_GW52s2 2p3296.222
O_GW62s2 2p4414.315
O_GW_new62s2 2p4433.745
O_h_GW62s2 2p4765.442
O_s_GW62s2 2p4334.366
F_GW72s2 2p5487.335
F_GW_new72s2 2p5487.335
F_h_GW72s2 2p5847.822
Ne_GW82s2 2p6431.952
Ne_s_GW82s2 2p6317.594
Na_sv_GW92s2 2p6 3p1372.86
Mg_GW23s2126.671
Mg_pv_GW82p6 3s2403.538
Mg_sv_GW102s2 2p6 3d2430.099
Al_GW33s2 3p1240.957
Al_sv_GW112s2 2p6 3s2 3p1411.007
Si_GW43s2 3p2245.704
Si_sv_GW122s2 2p6 3s2 3p2546.548
P_GW53s2 3p3255.155
S_GW63s2 3p4258.602
Cl_GW73s2 3p5262.25
Ar_GW83s2 3p6290.518
K_sv_GW93s2 3p6 3d1248.606
Ca_sv_GW103s2 3p6 3d2281.209
Sc_sv_GW113s2 3p6 3d3378.598
Ti_sv_GW123s2 3p6 3d4383.48
V_sv_GW133s2 3p6 3d5382.093
Cr_sv_GW143s2 3p6 3d6384.753
Mn_GW73d6 4s1278.537
Mn_sv_GW153s2 3p6 3d7384.488
Fe_GW83d7 4s1321.044
Fe_sv_GW163s2 3p6 3d8387.727
Co_GW93d8 4s1323.447
Co_sv_GW173s2 3p6 3d9387.407
Ni_GW103d9 4s1357.352
Ni_sv_GW183s2 3p6 3d10389.485
Cu_GW113d10 4s1417.032
Cu_sv_GW193s2 3p6 3d10 4s1391.702
Zn_GW123d10 4s2328.312
Zn_sv_GW203s2 3p6 3d10 4s2401.745
Ga_GW34s2 4p1134.8
Ga_d_GW133d10 4s2 4p1404.723
Ga_sv_GW213s2 3p6 3d10 4s2 4p1404.723
Ge_GW44s2 4p2173.969
Ge_d_GW143d10 4s2 4p2375.614
Ge_sv_GW223s2 3p6 3d10 4s2 4p2410.604
As_GW54s2 4p3208.87
As_sv_GW233s2 3p6 3d10 4s2 4p3415.514
Se_GW64s2 4p4211.602
Se_sv_GW243s2 3p6 3d10 4s2 4p4469.258
Br_GW74s2 4p5216.224
Br_sv_GW253s2 3p6 3d10 4s2 4p5475.88
Kr_GW84s2 4p6252.563
Rb_sv_GW94s2 4p6 4d1220.92
Sr_sv_GW104s2 4p6 4d2224.532
Y_sv_GW114s2 4p6 4d3339.94
Zr_sv_GW124s2 4p6 4d4346.437
Nb_sv_GW134s2 4p6 4d5353.857
Mo_sv_GW144s2 4p6 4d6344.65
Tc_sv_GW154s2 4p6 4d7350.798
Ru_sv_GW164s2 4p6 4d8347.881
Rh_GW94d8 5s1247.321
Rh_sv_GW174s2 4p6 4d9350.989
Pd_GW104d9 5s1250.832
Pd_sv_GW184s2 4p6 4d10355.88
Ag_GW114d10 5s1249.752
Ag_sv_GW194s2 4p6 4d11354.226
Cd_GW124d10 5s2253.99
Cd_sv_GW204s2 4p6 4d10 5s2361.653
In_d_GW134d10 5s2 5p1278.582
In_sv_GW214s2 4p6 4d10 5s2 5p1366.636
Sn_d_GW144d10 5s2 5p2260.086
Sn_sv_GW224s2 4p6 4d10 5s2 5p2368.704
Sb_GW55s2 5p3172.301
Sb_d_GW154d10 5s2 5p3263.147
Sb_sv_GW234s2 4p6 4d10 5s2 5p3372.498
Te_GW65s2 5p4175.144
Te_sv_GW244s2 4p6 4d10 5s2 5p4376.686
I_GW75s2 5p5175.712
I_sv_GW254s2 4p6 4d10 5s2 5p5381.757
Xe_GW85s2 5p6179.528
Xe_sv_GW264s2 4p6 4d10 5s2 5p6400.581
Cs_sv_GW95s2 5p6 5d1198.012
Ba_sv_GW105s2 5p6 5d2237.484
La_GW114f0.2 5s2 5p6 5d0.8 6s2313.728
Ce_GW124f1 5s2 5p6 5d1 6s2304.649
Hf_sv_GW125s2 5p6 5d4282.716
Ta_sv_GW135s2 5p6 5d5285.798
W_sv_GW145s2 5p6 5d6316.943
Re_sv_GW155s2 5p6 5d7316.85
Os_sv_GW165s2 5p6 5d8319.628
Ir_sv_GW175s2 5p6 5d9319.708
Pt_GW105d9 6s1248.657
Pt_sv_GW185s2 5p6 5d10323.536
Au_GW115d10 6s1248.263
Au_sv_GW195s2 5p6 5d11306.52
Hg_sv_GW205s2 5p6 5d10 6s2311.949
Tl_d_GW155s2 5d10 6s2 6p1237.001
Tl_sv_GW215s2 5p6 5d10 6s2 6p1316.502
Pb_d_GW165s2 5d10 6s2 6p2237.793
Pb_sv_GW225s2 5p6 5d10 6s2 6p2317.138
Bi_GW56s2 6p3146.628
Bi_d_GW175s2 5d10 6s2 6p3261.89
Bi_sv_GW235s2 5p6 5d10 6s2 6p3323.502
Po_d_GW185s2 5d10 6s2 6p4267.666
Po_sv_GW245s2 5p6 5d10 6s2 6p4326.653
At_d_GW175d10 6s2 6p5266.303
At_sv_GW255s2 5p6 5d10 6s2 6p5328.597
Rn_d_GW185d10 6s2 6p6268.546
Rn_sv_GW265s2 5p6 5d10 6s2 6p6331.257
List of PBE potentials
Potential nameNumber of valence electronsValence electron configurationENAMX [eV]
H_GW11s1300.0
H_h_GW11s1700.0
He_GW21s2405.78
Li_AE_GW31s2 2p1433.699
Li_GW12s1112.104
Li_sv_GW31s2 2p1433.699
Be_GW22s1.9999 2p0.001247.543
Be_sv_GW41s2 2p2537.454
B_GW32s2 2p1318.614
C_GW42s2 2p2413.992
C_GW_new42s2 2p2413.992
C_h_GW42s2 2p2741.689
N_GW52s2 2p3420.902
N_GW_new52s2 2p3420.902
N_h_GW52s2 2p3755.582
N_s_GW52s2 2p3296.495
O_GW62s2 2p4414.635
O_GW_new62s2 2p4434.431
O_h_GW62s2 2p4765.519
O_s_GW62s2 2p4334.664
F_GW72s2 2p5487.698
F_GW_new72s2 2p5487.698
F_h_GW72s2 2p5848.626
Ne_GW82s2 2p6432.275
Ne_s_GW82s2 2p6318.26
Na_sv_GW92s2 2p6 3p1372.853
Mg_GW23s2126.143
Mg_pv_GW82p6 3s2403.929
Mg_sv_GW102s2 2p6 3d2429.893
Al_GW33s2 3p1240.3
Al_sv_GW112s2 2p6 3s2 3p1411.109
Si_GW43s2 3p2245.345
Si_sv_GW122s2 2p6 3s2 3p2547.578
P_GW53s2 3p3255.04
S_GW63s2 3p4258.689
Cl_GW73s2 3p5262.472
Ar_GW83s2 3p6290.599
K_sv_GW93s2 3p6 3d1248.998
Ca_sv_GW103s2 3p6 3d2281.43
Sc_sv_GW113s2 3p6 3d3378.961
Ti_sv_GW123s2 3p6 3d4383.774
V_sv_GW133s2 3p6 3d5382.321
Cr_sv_GW143s2 3p6 3d6384.932
Mn_GW73d6 4s1278.466
Mn_sv_GW153s2 3p6 3d7384.627
Fe_GW83d7 4s1321.007
Fe_sv_GW163s2 3p6 3d8387.837
Co_GW93d8 4s1323.4
Co_sv_GW173s2 3p6 3d9387.491
Ni_GW103d9 4s1357.323
Ni_sv_GW183s2 3p6 3d10389.645
Cu_GW113d10 4s1417.039
Cu_sv_GW193s2 3p6 3d10 4s1391.688
Zn_GW123d10 4s2328.191
Zn_sv_GW203s2 3p6 3d10 4s2401.665
Ga_GW34s2 4p1134.678
Ga_d_GW133d10 4s2 4p1404.602
Ga_sv_GW213s2 3p6 3d10 4s2 4p1404.602
Ge_GW44s2 4p2173.807
Ge_d_GW143d10 4s2 4p2375.434
Ge_sv_GW223s2 3p6 3d10 4s2 4p2410.425
As_GW54s2 4p3208.702
As_sv_GW233s2 3p6 3d10 4s2 4p3415.313
Se_GW64s2 4p4211.555
Se_sv_GW243s2 3p6 3d10 4s2 4p4469.344
Br_GW74s2 4p5216.285
Br_sv_GW253s2 3p6 3d10 4s2 4p5475.692
Kr_GW84s2 4p6252.232
Rb_sv_GW94s2 4p6 4d1221.197
Sr_sv_GW104s2 4p6 4d2224.817
Y_sv_GW114s2 4p6 4d3339.758
Zr_sv_GW124s2 4p6 4d4346.364
Nb_sv_GW134s2 4p6 4d5353.872
Mo_sv_GW144s2 4p6 4d6344.914
Tc_sv_GW154s2 4p6 4d7351.044
Ru_sv_GW164s2 4p6 4d8348.106
Rh_GW94d8 5s1247.408
Rh_sv_GW174s2 4p6 4d9351.206
Pd_GW104d9 5s1250.925
Pd_sv_GW184s2 4p6 4d10356.093
Ag_GW114d10 5s1249.844
Ag_sv_GW194s2 4p6 4d11354.43
Cd_GW124d10 5s2254.045
Cd_sv_GW204s2 4p6 4d10 5s2361.806
In_d_GW134d10 5s2 5p1278.624
In_sv_GW214s2 4p6 4d10 5s2 5p1366.771
Sn_d_GW144d10 5s2 5p2260.066
Sn_sv_GW224s2 4p6 4d10 5s2 5p2368.778
Sb_GW55s2 5p3172.069
Sb_d_GW154d10 5s2 5p3263.1
Sb_sv_GW234s2 4p6 4d10 5s2 5p3372.491
Te_GW65s2 5p4174.982
Te_sv_GW244s2 4p6 4d10 5s2 5p4376.618
I_GW75s2 5p5175.647
I_sv_GW254s2 4p6 4d10 5s2 5p5381.674
Xe_GW85s2 5p6179.547
Xe_sv_GW264s2 4p6 4d10 5s2 5p6400.476
Cs_sv_GW95s2 5p6 5d1198.101
Ba_sv_GW105s2 5p6 5d2237.515
La_GW114f0.2 5s2 5p6 5d0.8 6s2313.688
Ce_GW124f1 5s2 5p6 5d1 6s2304.625
Hf_sv_GW125s2 5p6 5d4282.964
Ta_sv_GW135s2 5p6 5d5286.008
W_sv_GW145s2 5p6 5d6317.132
Re_sv_GW155s2 5p6 5d7317.012
Os_sv_GW165s2 5p6 5d8319.773
Ir_sv_GW175s2 5p6 5d9319.843
Pt_GW105d9 6s1248.716
Pt_sv_GW185s2 5p6 5d10323.669
Au_GW115d10 6s1248.344
Au_sv_GW195s2 5p6 5d11306.658
Hg_sv_GW205s2 5p6 5d10 6s2312.028
Tl_d_GW155s2 5d10 6s2 6p1237.053
Tl_sv_GW215s2 5p6 5d10 6s2 6p1316.583
Pb_d_GW165s2 5d10 6s2 6p2237.809
Pb_sv_GW225s2 5p6 5d10 6s2 6p2317.193
Bi_GW56s2 6p3146.53
Bi_d_GW175s2 5d10 6s2 6p3261.876
Bi_sv_GW235s2 5p6 5d10 6s2 6p3323.513
Po_d_GW185s2 5d10 6s2 6p4267.847
Po_sv_GW245s2 5p6 5d10 6s2 6p4326.618
At_d_GW175d10 6s2 6p5266.251
At_sv_GW255s2 5p6 5d10 6s2 6p5328.529
Rn_d_GW185d10 6s2 6p6268.495
Rn_sv_GW265s2 5p6 5d10 6s2 6p6331.173

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.

Standard potentials

List of LDA potentials
Potential nameNumber of valence electronsValence electron configurationENAMX [eV]
H11s1250.0
H.250.251s0.25250.0
H.330.331s0.33250.0
H.420.421s0.42250.0
H.50.51s0.5250.0
H.580.581s0.58250.0
H.660.661s0.66250.0
H.750.751s0.75250.0
H1.251.251s1.25250.0
H1.331.331s1.33250.0
H1.51.51s1.5250.0
H1.661.661s1.66250.0
H1.751.751s1.75250.0
H_AE11000.0
H_h11s1700.0
H_s11s1200.0
He21s2477.779
Li12s1140.0
Li_sv31s2 2s1498.387
Be22s1.9999 2p0.001247.951
Be_sv41s2 2s1.9999 2p0.001308.45
B32s2 2p1318.762
B_h32s2 2p1700.0
B_s32s2 2p1269.251
C42s2 2p2400.0
C_h42s2 2p2700.0
C_s42s2 2p2273.704
N52s2 2p3400.0
N_h52s2 2p3700.0
N_s52s2 2p3279.424
O62s2 2p4400.0
O_h62s2 2p4700.0
O_s62s2 2p4282.604
F72s2 2p5400.0
F_h72s2 2p5700.0
F_s72s2 2p5289.647
Ne82s2 2p6343.403
Na13s1101.956
Na_pv72p6 3s1259.494
Na_sv92s2 2p6 3s1644.874
Mg23s1.999 3p0.001213.415
Mg_pv82p6 3s2403.538
Mg_sv102s2 2p6 3s2473.54
Al33s2 3p1240.957
Si43s2 3p2245.704
P53s2 3p3255.155
P_h53s2 3p3390.903
S63s2 3p4258.602
S_h63s2 3p4402.84
Cl73s2 3p5262.25
Cl_h73s2 3p5409.272
Ar83s2 3p6266.101
K_pv73p6 4s1116.596
K_sv93s2 3p6 4s1259.279
Ca_pv83p6 4s2119.552
Ca_sv103s2 3p6 4s2266.727
Sc33d2 4s1155.006
Sc_sv113s2 3p6 3d2 4s1222.7
Ti43d3 4s1178.52
Ti_pv103p6 3d3 4s1222.435
Ti_sv123s2 3p6 3d3 4s1274.719
V53d4 4s1192.706
V_pv113p6 3d4 4s1263.722
V_sv133s2 3p6 3d4 4s1263.722
Cr63d5 4s1227.202
Cr_pv123p6 3d5 4s1265.753
Cr_sv143s2 3p6 3d5 4s1395.443
Mn73d6 4s1269.944
Mn_pv133p6 3d6 4s1269.944
Mn_sv153s2 3p6 3d6 4s1387.112
Fe83d7 4s1267.969
Fe_pv143p6 3d7 4s1293.303
Fe_sv163s2 3p6 3d7 4s1390.513
Co93d8 4s1268.056
Co_pv153p6 3d8 4s1270.871
Co_sv173s2 3p6 3d8 4s1390.343
Ni103d9 4s1269.618
Ni_pv163p6 3d9 4s1367.726
Cu113d10 4s1295.521
Cu_pv173p6 3d10 4s1368.406
Zn123d10 4s2276.847
Ga34s2 4p1134.8
Ga_d133d10 4s2 4p1282.829
Ga_h133d10 4s2 4p1404.723
Ge44s2 4p2173.969
Ge_d143d10 4s2 4p2310.448
Ge_h143d10 4s2 4p2410.604
As54s2 4p3208.87
As_d153d10 4s2 4p3288.762
Se64s2 4p4211.602
Br74s2 4p5216.224
Kr84s2 4p6185.392
Rb_pv74p6 4d0.001 5s0.999122.21
Rb_sv94s2 4p6 4d0.001 5s0.999220.215
Sr_sv104s2 4p6 4d0.001 5s1.999226.327
Y_sv114s2 4p6 4d2 5s1202.554
Zr_sv124s2 4p6 4d3 5s1230.037
Nb_pv114p6 4d4 5s1207.263
Nb_sv134s2 4p6 4d4 5s1293.304
Mo64d5 5s1224.535
Mo_pv124p6 4d5 5s1224.535
Mo_sv144s2 4p6 4d5 5s1236.514
Tc74d6 5s1228.636
Tc_pv134p6 4d6 5s1263.345
Tc_sv154s2 4p6 4d6 5s1318.479
Ru84d7 5s1213.221
Ru_pv144p6 4d7 5s1239.907
Ru_sv164s2 4p6 4d7 5s1318.687
Rh94d8 5s1228.926
Rh_pv154p6 4d8 5s1247.321
Pd104d9 5s1250.832
Pd_pv164p6 4d9 5s1250.832
Ag114d10 5s1249.752
Ag_pv174p6 4d10 5s1297.68
Cd124d10 5s2274.265
In35s2 5p196.062
In_d134d10 5s2 5p1239.196
Sn45s2 5p2103.318
Sn_d144d10 5s2 5p2241.107
Sb55s2 5p3172.301
Te65s2 5p4175.144
I75s2 5p5175.712
Xe85s2 5p6153.021
Cs_sv95s2 5p6 6s1220.727
Ba_sv105s2 5p6 5d0.001 6s1.999186.981
La114f0.0001 5s2 5p6 5d0.9999 6s2219.044
La_s94f0.0001 5p6 5d0.9999 6s2136.594
Ce124f1 5s2 5p6 5d1 6s2273.088
Ce_h124f1 5s2 5p6 5d1 6s2299.927
Hf45d3 6s1220.431
Hf_pv105p6 5d3 6s1220.431
Hf_sv125s2 5p6 5d4237.414
Ta55d4 6s1223.759
Ta_pv115p6 5d4 6s1223.759
W65d5 6s1223.126
W_pv125p6 5d5 6s1223.126
Re75d6 6s1226.25
Re_pv135p6 5d6 6s1226.25
Os85d7 6s1228.023
Os_pv145p6 5d7 6s1228.023
Ir95d8 6s1210.837
Pt105d9 6s1230.228
Pt_pv165p6 5d9 6s1294.53
Au115d10 6s1229.869
Hg125d10 6s2233.142
Tl36s2 6p190.239
Tl_d135d10 6s2 6p1237.001
Pb46s2 6p298.039
Pb_d145d10 6s2 6p2237.817
Bi56s2 6p3105.071
Bi_d155d10 6s2 6p3242.856
Po66s2 6p4159.801
Po_d165d10 6s2 6p4264.606
At76s2 6p5161.481
At_d175d10 6s2 6p5266.303
Rn86s2 6p6152.086
Fr_sv96s2 6p6 7s1214.489
Ra_sv106s2 6p6 7s2237.216
Ac115f0.0001 6s2 6p6 6d0.9999 7s2170.048
Th125f1 6s2 6p6 6d1 7s2247.389
Th_s105f1 6p6 6d1 7s2169.575
Pa135f1 6s2 6p6 6d2 7s2252.31
Pa_s115f1 6p6 6d2 7s2193.642
U145f2 6s2 6p6 6d2 7s2252.603
U_s145f2 6s2 6p6 6d2 7s2209.218
Np155f3 6s2 6p6 6d2 7s2254.349
Np_s155f3 6s2 6p6 6d2 7s2213.932
Pu165f4 6s2 6p6 6d2 7s2254.436
Pu_s165f4 6s2 6p6 6d2 7s2211.493
Am175f5 6s2 6p6 6d2 7s2255.953
Cm185f6 6s2 6p6 6d2 7s2258.027
List of PBE potentials
Potential nameNumber of valence electronsValence electron configurationENAMX [eV]
H11s1250.0
H.250.251s0.25250.0
H.330.331s0.33250.0
H.420.421s0.42250.0
H.50.51s0.5250.0
H.580.581s0.58250.0
H.660.661s0.66250.0
H.750.751s0.75250.0
H1.251.251s1.25457.521
H1.331.331s1.33250.0
H1.51.51s1.5250.0
H1.661.661s1.66250.0
H1.751.751s1.75250.0
H_AE11000.0
H_h11s1700.0
H_s11s1200.0
He21s2478.896
Li12s1140.0
Li_sv31s2 2s1499.034
Be22s1.99 2p0.01247.543
Be_sv41s2 2s1.99 2p0.01308.768
B32s2 2p1318.614
B_h32s2 2p1700.0
B_s32s2 2p1269.245
C42s2 2p2400.0
C_h42s2 2p2700.0
C_s42s2 2p2273.911
N52s2 2p3400.0
N_h52s2 2p3700.0
N_s52s2 2p3279.692
O62s2 2p4400.0
O_h62s2 2p4700.0
O_s62s2 2p4282.853
F72s2 2p5400.0
F_h72s2 2p5700.0
F_s72s2 2p5289.837
Ne82s2 2p6343.606
Na13s1101.968
Na_pv72p6 3s1259.561
Na_sv92s2 2p6 3s1645.64
Mg23s2126.143
Mg_pv82p6 3s2403.929
Mg_sv102s2 2p6 3s2495.223
Al33s2 3p1240.3
Si43s2 3p2245.345
P53s2 3p3255.04
P_h53s2 3p3390.202
S63s2 3p4258.689
S_h63s2 3p4402.436
Cl73s2 3p5262.472
Cl_h73s2 3p5409.136
Ar83s2 3p6266.408
K_pv73p6 4s1116.731
K_sv93s2 3p6 4s1259.264
Ca_pv83p6 4s2119.559
Ca_sv103s2 3p6 4s2266.622
Sc33d2 4s1154.763
Sc_sv113s2 3p6 3d2 4s1222.66
Ti43d3 4s1178.33
Ti_pv103p6 3d3 4s1222.335
Ti_sv123s2 3p6 3d3 4s1274.61
V53d4 4s1192.543
V_pv113p6 3d4 4s1263.673
V_sv133s2 3p6 3d4 4s1263.673
Cr63d5 4s1227.08
Cr_pv123p6 3d5 4s1265.681
Cr_sv143s2 3p6 3d5 4s1395.471
Mn73d6 4s1269.864
Mn_pv133p6 3d6 4s1269.864
Mn_sv153s2 3p6 3d6 4s1387.187
Fe83d7 4s1267.882
Fe_pv143p6 3d7 4s1293.238
Fe_sv163s2 3p6 3d7 4s1390.558
Co93d8 4s1267.968
Co_pv153p6 3d8 4s1271.042
Co_sv173s2 3p6 3d8 4s1390.362
Ni103d9 4s1269.532
Ni_pv163p6 3d9 4s1367.986
Cu113d10 4s1295.446
Cu_pv173p6 3d10 4s1368.648
Zn123d10 4s2276.723
Ga34s2 4p1134.678
Ga_d133d10 4s2 4p1282.691
Ga_h133d10 4s2 4p1404.601
Ge44s2 4p2173.807
Ge_d143d10 4s2 4p2310.294
Ge_h143d10 4s2 4p2410.425
As54s2 4p3208.702
As_d153d10 4s2 4p3288.651
Se64s2 4p4211.555
Br74s2 4p5216.285
Kr84s2 4p6185.331
Rb_pv74p6 4d0.001 5s0.999121.882
Rb_sv94s2 4p6 4d0.001 5s0.999220.112
Sr_sv104s2 4p6 4d0.001 5s1.999229.353
Y_sv114s2 4p6 4d2 5s1202.626
Zr_sv124s2 4p6 4d3 5s1229.898
Nb_pv114p6 4d4 5s1208.608
Nb_sv134s2 4p6 4d4 5s1293.235
Mo64d5 5s1224.584
Mo_pv124p6 4d5 5s1224.584
Mo_sv144s2 4p6 4d5 5s1242.676
Tc74d6 5s1228.694
Tc_pv134p6 4d6 5s1263.523
Tc_sv154s2 4p6 4d6 5s1318.703
Ru84d7 5s1213.271
Ru_pv144p6 4d7 5s1240.049
Ru_sv164s2 4p6 4d7 5s1318.855
Rh94d8 5s1228.996
Rh_pv154p6 4d8 5s1247.408
Pd104d9 5s1250.925
Pd_pv164p6 4d9 5s1250.925
Ag114d10 5s1249.844
Ag_pv174p6 4d10 5s1297.865
Cd124d10 5s2274.336
In35s2 5p195.934
In_d134d10 5s2 5p1239.211
Sn45s2 5p2103.236
Sn_d144d10 5s2 5p2241.083
Sb55s2 5p3172.069
Te65s2 5p4174.982
I75s2 5p5175.647
Xe85s2 5p6153.118
Cs_sv95s2 5p6 6s1220.318
Ba_sv105s2 5p6 5d0.01 6s1.99187.181
La114f0.0001 5s2 5p6 5d0.9999 6s2219.292
La_s95p6 5d1 6s2136.53
Ce124f1 5s2 5p6 5d1 6s2273.042
Ce_3115s2 5p6 5d1 6s2176.506
Ce_h124f1 5s2 5p6 5d1 6s2299.9
Pr134f2 5s2 5p6 5d1 6s2272.941
Pr_3115s2 5p6 5d1 6s2181.719
Nd144f3 5s2 5p6 5d1 6s2253.189
Nd_3115s2 5p6 5d1 6s2182.619
Pm154f4 5s2 5p6 5d1 6s2258.627
Pm_3115s2 5p6 5d1 6s2176.959
Sm164f5 5s2 5p6 5d1 6s2257.515
Sm_3115s2 5p6 5d1 6s2177.087
Eu174f7 5s2 5p6 6s2249.668
Eu_285p6 6s299.328
Eu_395p6 5d1 6s2129.057
Gd184f7 5s2 5p6 5d1 6s2256.472
Gd_395p6 5d1 6s2154.332
Tb194f8 5s2 5p6 5d1 6s2264.824
Tb_395p6 5d1 6s2155.613
Dy204f9 5s2 5p6 5d1 6s2255.467
Dy_395p6 5d1 6s2155.713
Ho214f10 5s2 5p6 5d1 6s2257.168
Ho_395p6 5d1 6s2154.137
Er224f11 5s2 5p6 5d1 6s2298.116
Er_285p6 6s2119.75
Er_395p6 5d1 6s2155.037
Tm234f12 5s2 5p6 5d1 6s2257.42
Tm_395p6 5d1 6s2149.221
Yb244f14 5s2 5p6 6s2253.028
Yb_285p6 6s2112.578
Lu254f14 5s2 5p6 5d1 6s2255.695
Lu_395p6 5d1 6s2154.992
Hf45d3 6s1220.334
Hf_pv105p6 5d3 6s1220.334
Hf_sv125s2 5p6 5d4237.444
Ta55d4 6s1223.667
Ta_pv115p6 5d4 6s1223.667
W65d5 6s1223.057
W_pv125p6 5d5 6s1223.057
Re75d6 6s1226.216
Re_pv135p6 5d6 6s1226.216
Os85d7 6s1228.022
Os_pv145p6 5d7 6s1228.022
Ir95d8 6s1210.864
Pt105d9 6s1230.283
Pt_pv165p6 5d9 6s1294.607
Au115d10 6s1229.943
Hg125d10 6s2233.204
Tl36s2 6p190.14
Tl_d135d10 6s2 6p1237.053
Pb46s2 6p297.973
Pb_d145d10 6s2 6p2237.835
Bi56s2 6p3105.037
Bi_d155d10 6s2 6p3242.839
Po66s2 6p4159.707
Po_d165d10 6s2 6p4264.565
At76s2 6p5161.43
At_d175d10 6s2 6p5266.251
Rn86s2 6p6152.121
Fr_sv96s2 6p6 7s1214.54
Ra_sv106s2 6p6 7s2237.367
Ac116s2 6p6 6d1 7s2172.351
Th125f1 6s2 6p6 6d1 7s2247.306
Th_s105f1 6p6 6d1 7s2169.363
Pa135f1 6s2 6p6 6d2 7s2252.193
Pa_s115f1 6p6 6d2 7s2193.466
U145f2 6s2 6p6 6d2 7s2252.502
U_s145f2 6s2 6p6 6d2 7s2209.23
Np155f3 6s2 6p6 6d2 7s2254.26
Np_s155f3 6s2 6p6 6d2 7s2207.713
Pu165f4 6s2 6p6 6d2 7s2254.353
Pu_s165f4 6s2 6p6 6d2 7s2207.83
Am175f5 6s2 6p6 6d2 7s2255.875
Cm185f6 6s2 6p6 6d2 7s2257.953

GW potentials

List of LDA potentials
Potential nameNumber of valence electronsValence electron configurationENAMX [eV]
H_GW11s1300.0
H_h_GW11s1700.0
He_GW21s2404.806
Li_AE_GW31s2 2p1433.253
Li_GW12s1112.417
Li_sv_GW31s2 2p1433.253
Be_GW22s1.9999 2p0.001247.951
Be_sv_GW41s2 2p2536.216
B_GW32s2 2p1318.762
C_GW42s2 2p2413.992
C_GW_new42s2 2p2413.992
N_GW52s2 2p3420.681
N_GW_new52s2 2p3420.681
N_s_GW52s2 2p3296.222
O_GW62s2 2p4414.315
O_GW_new62s2 2p4433.745
O_s_GW62s2 2p4334.366
F_GW72s2 2p5487.335
F_GW_new72s2 2p5487.335
Ne_GW82s2 2p6317.594
Ne_GW_soft82s2 2p6317.594
Na_sv_GW92s2 2p6 3d1260.372
Mg_GW23s2126.671
Mg_pv_GW82p6 3s2403.538
Mg_sv_GW102s2 2p6 3d2430.099
Al_GW33s2 3p1240.957
Al_sv_GW112s2 2p6 3s2 3p1411.007
Si_GW43s2 3p2245.704
Si_sv_GW122s2 2p6 3s2 3p2546.548
P_GW53s2 3p3255.155
S_GW63s2 3p4258.602
Cl_GW73s2 3p5262.25
Ar_GW83s2 3p6266.101
K_sv_GW93s2 3p6 3d1248.606
Ca_sv_GW103s2 3p6 3d2281.209
Sc_sv_GW113s2 3p6 3d3284.878
Ti_sv_GW123s2 3p6 3d4285.665
V_sv_GW133s2 3p6 3d5322.537
Cr_sv_GW143s2 3p6 3d6327.752
Mn_GW73d6 4s1278.537
Mn_sv_GW153s2 3p6 3d7357.618
Fe_GW83d7 4s1321.044
Fe_sv_GW163s2 3p6 3d8364.41
Co_GW93d8 4s1323.447
Co_sv_GW173s2 3p6 3d9363.483
Ni_GW103d9 4s1357.352
Ni_sv_GW183s2 3p6 3d10413.158
Cu_GW113d10 4s1417.032
Cu_pv_GW173p6 3d10 4s1466.991
Zn_GW123d10 4s2328.312
Zn_pv_GW183p6 3d10 4s2360.353
Zn_sv_GW203s2 3p6 3d12496.249
Ga_GW34s2 4p1134.8
Ga_d_GW133d10 4s2 4p1404.723
Ga_pv_GW193p6 3d10 4s2 4p1422.753
Ga_sv_GW213s2 3p6 3d10 4s2 4p1503.451
Ge_GW44s2 4p2173.969
Ge_d_GW143d10 4s2 4p2310.448
Ge_sv_GW223s2 3p6 3d10 4s2 4p2454.654
As_GW54s2 4p3208.87
Se_GW64s2 4p4211.602
Br_GW74s2 4p5216.224
Kr_GW84s2 4p6185.392
Rb_sv_GW94s2 4p6 4d1220.92
Sr_sv_GW104s2 4p6 4d2224.532
Y_sv_GW114s2 4p6 4d3229.027
Zr_sv_GW124s2 4p6 4d4282.169
Nb_sv_GW134s2 4p6 4d5285.574
Mo_sv_GW144s2 4p6 4d6311.692
Tc_sv_GW154s2 4p6 4d7317.903
Ru_pv_GW144p6 4d7 5s1239.907
Ru_sv_GW164s2 4p6 4d8320.997
Rh_GW94d8 5s1247.321
Rh_pv_GW154p6 4d8 5s1247.321
Rh_sv_GW174s2 4p6 4d9319.891
Pd_GW104d9 5s1250.832
Ag_GW114d10 5s1249.752
Cd_GW124d10 5s2253.99
Cd_pv_GW184p6 4d10 5s2396.576
Cd_sv_GW204s4 4p6 4d10650.91
In_d_GW134d10 5s2 5p1278.582
Sn_d_GW144d10 5s2 5p2260.086
Sb_GW55s2 5p3172.301
Sb_d_GW154d10 5s2 5p3263.147
Te_GW65s2 5p4175.144
I_GW75s2 5p5175.712
Xe_GW85s2 5p6179.528
Cs_sv_GW95s2 5p6 5d1198.012
Ba_sv_GW105s2 5p6 5d2237.484
Ce_GW124f1 5s2 5p6 5d1 6s2304.649
Hf_sv_GW125s2 5p6 5d4282.716
Ta_sv_GW135s2 5p6 5d5285.798
W_sv_GW145s2 5p6 5d6316.943
Re_sv_GW155s2 5p6 5d7316.85
Os_sv_GW165s2 5p6 5d8319.628
Ir_sv_GW175s2 5p6 5d9319.708
Pt_GW105d9 6s1248.657
Pt_pv_GW165p6 5d9 6s1248.657
Pt_sv_GW185s2 5p6 5d10323.536
Au_GW115d10 6s1248.263
Au_pv_GW175p6 5d10 6s1248.263
Pb_d_GW145d10 6s2 6p2237.793
Bi_GW56s2 6p3146.628
Bi_d_GW155d10 6s2 6p3242.856
List of PBE potentials
Potential nameNumber of valence electronsValence electron configurationENAMX [eV]
H_GW11s1300.0
H_h_GW11s1700.0
He_GW21s2405.78
Li_AE_GW31s2 2p1433.699
Li_GW12s1112.104
Li_sv_GW31s2 2p1433.699
Be_GW22s1.9999 2p0.001247.543
Be_sv_GW41s2 2p2537.454
B_GW32s2 2p1318.614
C_GW42s2 2p2413.992
C_GW_new42s2 2p2413.992
N_GW52s2 2p3420.902
N_GW_new52s2 2p3420.902
N_s_GW52s2 2p3296.495
O_GW62s2 2p4414.635
O_GW_new62s2 2p4434.431
O_s_GW62s2 2p4334.664
F_GW72s2 2p5487.698
F_GW_new72s2 2p5487.698
Ne_GW82s2 2p6318.26
Ne_GW_soft82s2 2p6318.26
Na_sv_GW92s2 2p6 3d1260.065
Mg_GW23s2126.143
Mg_pv_GW82p6 3s2403.929
Mg_sv_GW102s2 2p6 3d2429.893
Al_GW33s2 3p1240.3
Al_sv_GW112s2 2p6 3s2 3p1411.109
Si_GW43s2 3p2245.345
Si_sv_GW122s2 2p6 3s2 3p2547.578
P_GW53s2 3p3255.04
S_GW63s2 3p4258.689
Cl_GW73s2 3p5262.472
Ar_GW83s2 3p6266.408
K_sv_GW93s2 3p6 3d1248.998
Ca_sv_GW103s2 3p6 3d2281.43
Sc_sv_GW113s2 3p6 3d3285.066
Ti_sv_GW123s2 3p6 3d4285.998
V_sv_GW133s2 3p6 3d5323.07
Cr_sv_GW143s2 3p6 3d6328.282
Mn_GW73d6 4s1278.466
Mn_sv_GW153s2 3p6 3d7357.944
Fe_GW83d7 4s1321.007
Fe_sv_GW163s2 3p6 3d8364.719
Co_GW93d8 4s1323.4
Co_sv_GW173s2 3p6 3d9363.77
Ni_GW103d9 4s1357.323
Ni_sv_GW183s2 3p6 3d10413.475
Cu_GW113d10 4s1417.039
Cu_pv_GW173p6 3d10 4s1467.331
Zn_GW123d10 4s2328.191
Zn_pv_GW183p6 3d10 4s2360.246
Zn_sv_GW203s2 3p6 3d12496.604
Ga_GW34s2 4p1134.678
Ga_d_GW133d10 4s2 4p1404.602
Ga_pv_GW193p6 3d10 4s2 4p1423.002
Ga_sv_GW213s2 3p6 3d10 4s2 4p1503.418
Ge_GW44s2 4p2173.807
Ge_d_GW143d10 4s2 4p2310.294
Ge_sv_GW223s2 3p6 3d10 4s2 4p2454.489
As_GW54s2 4p3208.702
Se_GW64s2 4p4211.555
Br_GW74s2 4p5216.285
Kr_GW84s2 4p6185.331
Rb_sv_GW94s2 4p6 4d1221.197
Sr_sv_GW104s2 4p6 4d2224.817
Y_sv_GW114s2 4p6 4d3229.276
Zr_sv_GW124s2 4p6 4d4282.431
Nb_sv_GW134s2 4p6 4d5285.792
Mo_sv_GW144s2 4p6 4d6311.905
Tc_sv_GW154s2 4p6 4d7318.11
Ru_pv_GW144p6 4d7 5s1240.049
Ru_sv_GW164s2 4p6 4d8321.2
Rh_GW94d8 5s1247.408
Rh_pv_GW154p6 4d8 5s1247.408
Rh_sv_GW174s2 4p6 4d9320.091
Pd_GW104d9 5s1250.925
Ag_GW114d10 5s1249.844
Cd_GW124d10 5s2254.045
Cd_pv_GW184p6 4d10 5s2396.766
Cd_sv_GW204s4 4p6 4d10651.254
In_d_GW134d10 5s2 5p1278.624
Sn_d_GW144d10 5s2 5p2260.066
Sb_GW55s2 5p3172.069
Sb_d_GW154d10 5s2 5p3263.1
Te_GW65s2 5p4174.982
I_GW75s2 5p5175.647
Xe_GW85s2 5p6179.547
Cs_sv_GW95s2 5p6 5d1198.101
Ba_sv_GW105s2 5p6 5d2237.515
Ce_GW124f1 5s2 5p6 5d1 6s2304.625
Hf_sv_GW125s2 5p6 5d4282.964
Ta_sv_GW135s2 5p6 5d5286.008
W_sv_GW145s2 5p6 5d6317.132
Re_sv_GW155s2 5p6 5d7317.012
Os_sv_GW165s2 5p6 5d8319.773
Ir_sv_GW175s2 5p6 5d9319.843
Pt_GW105d9 6s1248.716
Pt_pv_GW165p6 5d9 6s1248.716
Pt_sv_GW185s2 5p6 5d10323.669
Au_GW115d10 6s1248.344
Au_pv_GW175p6 5d10 6s1248.344
Pb_d_GW145d10 6s2 6p2237.809
Bi_GW56s2 6p3146.53
Bi_d_GW155d10 6s2 6p3242.839

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).

Standard potentials

List of LDA potentials
Potential nameNumber of valence electronsENAMX [eV]
Free0250.0
H1250.0
H.250.25419.126
H.330.33250.0
H.50.5250.0
H.660.66250.477
H.750.75250.0
H1.251.25250.0
H1.331.33458.665
H1.51.5250.0
H1.661.66467.584
H1.751.75469.843
H_AE11000.0
H_h1700.0
He2477.779
Li1140.0
Li_sv3498.387
Li_sv_old3270.99
Be2247.951
Be_sv4308.45
B3318.762
B_h3700.0
B_s3250.0
C4400.0
C_d4413.992
C_f_AE6840.525
C_h4700.0
C_local41047.306
C_s4250.0
N5400.0
N_h5700.0
N_s5250.0
O6400.0
O_h6700.0
O_s6282.604
F7400.0
F_h7700.0
F_s7250.0
Ne8343.403
Ne_AE102744.212
Na1101.956
Na_pv7259.494
Na_sv9700.0
Mg2210.674
Mg_pv8403.538
Mg_pv.old8265.566
Mg_sv10473.54
Al3240.957
Al_pv9370.394
Al_s3135.119
Si4245.704
Si_h4339.353
Si_nopc4245.704
P5270.0
P_h5390.903
S6280.0
S_h6402.84
Cl7280.0
Cl_h7409.272
Cl_h_new7409.272
Ar8266.101
K7116.596
K_pv7116.596
K_sv9259.279
Ca_pv8150.0
Ca_sv10266.727
Sc3155.006
Sc_sv11222.7
Ti4178.52
Ti_pv10222.435
Ti_s2141.437
Ti_sv12274.719
Ti_sv_new12274.719
V5192.706
V_pv11263.722
V_sv13263.722
Cr6227.202
Cr_pv12265.753
Mn7269.944
Mn_pv13269.944
Fe8267.969
Fe_pv14293.303
Fe_sv16390.513
Co9268.056
Co_pv15415.593
Ni10269.618
Ni_h10357.352
Ni_pv16367.726
Cu11273.298
Cu_new11295.521
Cu_pv17368.406
Zn12276.847
Zn_pv18376.385
Zn_sv_LDApU20725.781
Ga3134.8
Ga_NC23513.106
Ga_d13282.829
Ga_h13404.723
Ga_s387.077
Ge4173.969
Ge_d14310.448
Ge_h14410.604
As5208.87
As_NC25342.549
As_d15288.762
Se6211.602
Br7216.224
Kr8185.392
Rb_pv7122.21
Rb_sv9220.215
Sr_sv10226.327
Y_sv11211.836
Zr4145.4
Zr_sv12230.037
Zr_sv_new12230.037
Nb_pv11207.263
Nb_sv13293.304
Mo6224.535
Mo_pv12224.535
Mo_pv_new12224.535
Mo_sv14236.514
Tc7228.636
Tc_new7228.636
Tc_pv13228.636
Tc_pv_new13263.345
Ru8213.221
Ru_new8213.221
Ru_pv14230.359
Ru_pv_new14239.907
Rh9228.926
Rh_new9228.926
Rh_pv15271.355
Rh_pv_new15247.321
Pd10250.832
Pd_new10250.832
Pd_pv16270.984
Pd_pv_new16250.832
Ag11249.752
Ag_new11249.752
Cd12274.265
In396.062
In_d13239.196
In_pv19241.124
Sn4103.318
Sn_d14241.107
Sb5172.301
Sb_5172.301
Te6175.144
Te_rel6175.141
I7175.712
Xe8153.021
Cs_sv9220.727
Ba_sv10186.981
La11219.044
La_s9136.594
Ce12299.927
Ce_h12299.927
Ce_s10173.613
Hf4220.431
Hf_pv10220.431
Hf_sv12237.414
Ta5223.759
Ta_pv11223.759
W6223.126
W_pv12223.126
Re7226.25
Re_pv13226.25
Os8228.023
Os_pv14228.023
Ir9210.837
Pt10230.228
Pt_new10230.228
Au11229.869
Au_new11229.869
Hg12233.142
Tl390.239
Tl_d13237.001
Pb498.039
Pb_d14237.817
Pb_dr498.041
Bi5105.071
Bi_d15242.856
Bi_pv21309.184
Po6159.801
Po_d16264.606
At7161.481
At_d17266.303
Rn8152.086
Fr_sv9214.489
Ra_sv10237.216
Ac11170.048
Ac_s9119.996
Th12247.389
Th_s10169.575
Pa13252.31
Pa_s11193.642
U14252.603
U_s14209.218
Np15254.349
Np_s15213.932
Pu16254.436
Pu_s16211.493
List of PW91 potentials
Potential nameNumber of valence electronsENAMX [eV]
H1250.0
H.50.5250.0
H.750.75250.0
H1.251.25250.0
H1.51.5250.0
H_h1700.0
He2400.0
Li1140.0
Li_sv3271.798
Be2300.0
Be_sv4308.815
B3318.644
B_h3700.0
B_s3250.0
C4400.0
C_h4700.0
C_s4273.894
N5400.0
N_h5700.0
N_s5250.0
O6400.0
O_h6700.0
O_s6250.0
F7400.0
F_h7700.0
F_s7250.0
Ne8343.681
Na181.389
Na_pv7300.0
Na_sv9700.0
Mg2210.083
Mg_pv8265.602
Al3240.437
Al_h3295.008
Si4245.435
Si_h4380.358
P5270.0
P_h5390.361
S6280.0
S_h6402.548
Cl7280.0
Cl_h7409.2
Ar8266.356
K_pv7150.0
K_sv9259.333
Ca2102.811
Ca_pv8150.0
Ca_sv10290.424
Sc3154.804
Sc_sv11222.696
Ti4178.367
Ti_pv10222.364
Ti_sv12274.616
V5192.578
V_pv11263.695
V_sv13263.695
Cr6227.109
Cr_pv12265.704
Mn7269.887
Mn_pv13269.887
Fe8267.907
Fe_pv14293.258
Fe_sv16390.561
Co9267.995
Ni10269.561
Ni_pv16367.921
Cu11273.246
Cu_pv17368.583
Zn12276.749
Ga3134.733
Ga_d13282.718
Ga_h13404.633
Ge4173.845
Ge_d14287.594
Ge_h14410.475
As5208.733
Se6211.557
Br7216.262
Kr8185.301
Rb_pv7121.969
Rb_sv9220.155
Sr_sv10226.196
Y_sv11211.698
Zr4154.655
Zr_sv12229.898
Nb_pv11207.286
Nb_sv13293.199
Mo6224.58
Mo_pv12224.58
Tc7228.688
Tc_pv13228.688
Ru8213.271
Ru_pv14230.419
Ru_sv16325.765
Rh9228.993
Rh_pv15271.449
Pd10250.918
Pd_pv16350.0
Ag11249.842
Cd12274.325
In395.997
In_d13239.209
Sn4103.267
Sn_d14241.09
Sb5172.1
Te6174.996
I7175.639
Xe8153.081
Cs_sv9220.143
Ba_sv10187.204
La11219.271
La_s9136.553
Ce12300.014
Ce_311181.336
Ce_s10169.178
Pr13252.521
Pr_311181.693
Nd14253.289
Nd_311182.593
Pm15258.471
Pm_311183.955
Sm16255.347
Sm_210183.22
Sm_311184.729
Eu17249.776
Eu_2899.303
Gd18256.563
Gd_39154.375
Tb_39155.659
Dy_39155.765
Ho_39154.194
Er_39155.099
Tm23257.516
Tm_39154.002
Yb24291.902
Yb_28112.547
Lu_39155.066
Hf4220.361
Hf_pv10220.361
Ta5223.688
Ta_pv11223.688
W6223.072
W_pv12223.072
Re7226.223
Re_pv13226.223
Os8228.022
Os_pv14228.022
Ir9210.865
Pt10230.277
Au11229.938
Hg12233.196
Tl390.216
Tl_d13237.04
Pb498.004
Pb_d14237.829
Bi5105.043
Bi_d15242.843
Ac11169.923
Ac_s9119.913
Th12247.429
Th_s10169.492
Pa13252.303
Pa_s11193.575
U14252.603
U_s14209.102
Np15254.354
Np_s15210.883
Pu16254.444
Pu_s16211.377
List of PBE potentials
Potential nameNumber of valence electronsENAMX [eV]
H1250.0
H.50.5250.0
H.750.75250.0
H1.251.25250.0
H1.51.5250.0
H_h1700.0
He2478.896
Li1140.0
Li_sv3499.034
Li_sv23555.106
Be2247.544
Be_sv4308.75
B3318.606
B_h3700.0
B_s3269.245
C4400.0
C_d4413.992
C_h4700.0
C_h_nr4741.684
C_s4273.901
runelements4400.0
N5400.0
N_h5700.0
N_s5279.68
N_vs5279.68
O6400.0
O_h6700.0
O_s6282.841
O_sv81421.493
F7400.0
F_h7700.0
F_s7289.825
Ne8343.606
Na1101.968
Na_pv7259.561
Na_sv9700.0
Mg2210.012
Mg_new2126.143
Mg_pv8403.929
Mg_pv.old8265.574
Mg_sv10495.223
Al3240.3
Si4245.345
Si_h4380.146
Si_h_old4380.146
Si_nopc4245.345
runelements_PBE04245.345
P5270.0
P_h5390.202
S6280.0
S_h6402.436
Cl7280.0
Cl_h7409.136
Ar8266.393
K_pv7116.731
K_sv9259.216
Ca2102.755
Ca_pv8119.554
Ca_sv10266.586
Sc3154.763
Sc_sv11222.664
Sc_sv_h11380.696
Ti4178.33
Ti_pv10222.338
Ti_sv12274.574
Ti_sv_h12388.698
Ti_sv_new12274.61
Ti_sv_new212274.61
runelements212863.342
V5192.543
V_pv11263.675
V_sv13263.675
V_sv_h13390.664
V_sv_new13263.673
Cr6227.082
Cr_pv12265.683
Cr_pv_new12265.681
Cr_sv14395.471
Cr_sv_new14395.471
Mn7269.865
Mn_pv13269.865
Mn_pv_new13269.864
Mn_sv15387.187
Fe8267.883
Fe_pv14293.238
Fe_pv_new14293.238
Fe_sv16390.558
Fe_sv_h16547.365
Co9267.969
Co_new9267.968
Co_sv17390.362
Ni10269.533
Ni_new10269.532
Ni_pv16367.945
Cu11273.214
Cu_f11295.446
Cu_new11295.446
Cu_pv17368.605
Cu_pvf17368.648
Zn12276.727
Zn_pv18376.607
Ga3134.678
Ga_d13282.697
Ga_h13404.601
Ga_s383.836
Ge4173.807
Ge_d14310.294
Ge_d314226.106
Ge_h14410.425
As5208.68
As_d15288.651
Se6211.534
Br7216.264
Kr8185.26
Rb_pv7121.919
Rb_sv9220.022
Sr_sv10229.282
Y_sv11211.641
Zr4154.632
Zr_sv12229.839
Zr_sv_new12229.898
Nb_pv11208.608
Nb_sv13293.235
Nb_sv_new13293.235
Mo6224.584
Mo_pv12224.584
Mo_pv_new12224.584
Mo_sv14242.676
Tc7228.694
Tc_new7228.694
Tc_pv13228.699
Tc_pv_new13263.523
Ru8213.276
Ru_new8213.271
Ru_pv14230.429
Ru_pv_new14240.049
Ru_sv16318.855
Rh9229.0
Rh_new9228.996
Rh_pv15271.47
Rh_pv_new15247.408
Pd10250.925
Pd_new10250.925
Pd_pv16271.098
Pd_pv_new16250.925
Pd_vnew10250.925
Ag11249.846
Ag_new11249.844
Ag_pv17297.865
Cd12274.342
In395.934
In_d13239.218
Sn4103.236
Sn_d14241.09
Sb5172.037
Te6174.982
Te_rel6174.979
I7175.647
Xe8153.098
Cs_sv9220.318
Ba_sv10187.21
La11219.313
La_s9136.552
Ce12273.042
Ce_311181.286
Ce_h12299.9
Pr13272.941
Pr_311182.312
Nd14253.189
Nd_311182.546
Pm15258.627
Pm_311183.908
Sm16257.515
Sm_311177.087
Eu17249.668
Eu_2899.304
Eu_39129.057
Gd18256.472
Gd_39154.348
Tb19264.824
Tb_39155.628
Dy20255.467
Dy_39155.729
Ho21257.168
Ho_39154.153
Er22298.116
Er_28119.75
Er_39155.053
Tm23257.419
Tm_39149.221
Yb24253.028
Yb_28112.543
Yb_2_n10144.685
Lu25255.695
Lu_39155.009
Hf4220.333
Hf_pv10220.342
Hf_sv12237.444
Ta5223.667
Ta_pv11223.675
W6223.057
W_pv12223.065
W_pv_new12223.057
Re7226.216
Re_pv13226.223
Os8228.022
Os_pv14228.022
Ir9210.87
Pt10230.283
Pt_ZORA10230.281
Pt_new10230.283
Pt_pv16294.607
Pt_pv_ZORA16294.604
Au11229.948
Au_new11229.943
Hg12233.214
Tl390.14
Tl_d13237.063
Pb497.973
Pb_d14237.846
Pb_d_rel14237.809
Pb_d_rel214237.809
Bi5105.037
Bi_d15242.851
Bi_pv21309.187
Po6159.707
Po_d16264.565
At7161.43
At_d17266.251
Rn8152.121
Fr_sv9214.54
Ra_sv10237.367
Ac11172.237
Th12247.449
Th_s10169.492
Pa13252.316
Pa_s11193.576
U14252.616
U_s14209.069
Np15254.369
Np_s15210.851
Pu16254.458
Pu_h16444.783
Pu_s16211.344
Am17255.875

GW potentials

List of LDA potentials
Potential nameNumber of valence electronsENAMX [eV]
H_GW1400.725
H_h_GW1822.759
H_nc_GW11000.0
He_GW2404.806
Li_AE_GW3433.253
Li_AE_GW23509.283
Li_GW1112.417
Li_sv_GW3433.253
Li_sv_GW_3433.253
Be_AE_GW4536.216
Be_GW2247.951
B_GW3318.762
C_GW4413.992
C_f_GW4742.464
C_h_GW4742.464
C_nc_GW41261.234
N_GW5420.681
N_s_GW5296.222
O_GW6414.315
O_h_GW6765.442
O_s_GW6300.418
F_GW7487.335
F_d_GW7487.335
F_h_GW7772.351
Ne_GW8400.0
Ne_GW28317.594
Na_GW181.642
Na_pv_GW7259.494
Na_sv_GW9260.372
Mg_GW2126.671
Mg_pv_GW8403.538
Mg_pv_parsv_GW8454.933
Mg_sv_GW10473.54
Al_d_GW3240.957
Al_sv_GW11411.007
Si_d_GW4245.704
Si_d_GW_nr4245.702
Si_f_GW4245.704
Si_sv_GW12546.548
Si_sv_GW_12475.15
Si_sv_GW__12546.548
Si_sv_GW_nr12475.153
P_d_GW5255.155
S_d_GW6258.602
Cl_d_GW7262.25
Ar_GW8266.101
Ti_sv_GW12312.205
Mn_GW7278.537
Mn_pv_GW13352.359
Mn_sv_GW15357.618
Fe_GW8321.044
Fe_pv_GW14365.183
Fe_sv_GW16402.658
Fe_sv_GW_f16443.614
Co_GW9323.447
Co_pv_GW15364.275
Co_sv_GW17363.483
Ni_GW10357.352
Ni_pv_GW16367.726
Ni_sv_GW18485.721
Cu_GW11417.032
Cu_GW_h11971.8
Cu_pv_GW17466.991
Zn_GW12360.353
Zn_GW.old12401.745
Zn_GW212556.955
Zn_pv_GW18401.745
Zn_pv_GW.old18499.462
Zn_sv_GW20499.462
Zn_sv_GW.old201708.968
Zn_sv_GW_20499.462
Ga_GW3134.8
Ga_d_GW13369.987
Ga_d_GW.old13333.963
Ga_pv_GW19422.752
Ga_pv_GW.nrel19422.391
Ga_pv_GW.old19449.579
Ga_sv_GW21503.451
Ga_sv_GW.old21449.579
Ga_sv_GW221642.887
Ge_GW4173.969
Ge_d_GW14310.448
As_GW5208.87
As_GW_n5208.87
As_d2_GW15752.859
As_d_GW15863.991
Se_GW6211.602
Kr_GW8185.392
Zr_sv_GW12307.802
Ru_GW8230.359
Ru_f_GW8268.875
Ru_pv_GW14239.907
Rh_GW9247.321
Rh_f_GW9247.321
Rh_pv_GW15247.321
Pd_GW10250.832
Pd_f_GW10250.832
Ag_GW11249.752
Ag_f_GW11249.752
Cd_GW12361.653
Cd_GW.old12274.265
Cd_f_GW12217.846
Cd_pv_GW18396.576
Cd_sv_GW20650.91
In_d_GW13278.582
Sn_GW4103.318
Sb_GW5172.301
Sb_d_GW15263.147
Te_GW6175.144
Xe_GW8179.528
Hf_sv_GW12296.646
Pt_f_GW10248.657
Pb_d_GW14237.793
Bi_d_GW15242.856
List of PBE potentials
Potential nameNumber of valence electronsENAMX [eV]
C_GW4413.992
N_s_GW5296.495
O_GW6414.635
O_s_GW6300.688
F_d_GW7487.698
Mg_pv_GW8403.929
Si_d_GW4245.345
Si_d_GW_nr4245.338
Si_pv_GW10475.096
Si_sv_GW12475.096
Si_sv_GW_nr12475.101
Ti_sv_GW12312.571
Ga_d_GW13369.848
Ga_sv_GW21503.418
Ge_d_GW14310.294
Ge_d_GW214339.13
Ge_d_GW_ref14572.01
As_GW5208.702
As_d_GW15346.172
Se_GW6211.555
Zr_sv_GW12307.836
Sn_GW4103.236
Eu_GW17603.254
Hf_sv_GW12317.394

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 nameNumber of valence electronsENAMX [eV]
H.750.75200.0
H1.251.25200.0
H_200eV1200.0
H_soft1150.0
Li176.427
Li_h1200.0
Li_pv1200.0
Be2251.805
B3257.148
B_s3207.526
C4286.567
C_s4211.061
N5347.853
N_s5224.546
O6395.7
O_s6269.946
F7424.54
F_s7272.497
Ne8359.508
Na149.003
Na_h1165.481
Na_pv7216.702
Mg2106.255
Mg_h2250.0
Mg_pv8366.368
Al3129.206
Al_h3250.0
Si4150.544
Si_h4300.0
P5173.366
S6197.787
Cl7219.242
Ar8215.808
K170.923
K_pv7146.685
K_s135.993
Ca2104.743
Ca_pv8400.0
Sc3150.21
Sc_pv9178.616
Ti4181.353
Ti_pv10222.444
V5211.721
V_pv11263.722
Cr6227.21
Mn7227.24
Mn_pv13227.24
Fe8237.587
Co9236.542
Ni10241.683
Cu11233.781
Zn12209.61
Ga3129.849
Ga_d13213.675
Ge4139.215
As5144.267
Se6155.091
Br7165.656
Kr8167.754
Rb163.553
Rb_pv7122.21
Rb_s131.936
Sr285.927
Sr_pv8119.124
Y3119.285
Y_pv9119.285
Zr4149.994
Zr_pv10149.994
Nb5174.786
Nb_pv11174.786
Mo6186.479
Mo_pv12186.479
Tc7195.876
Ru8203.565
Rh9205.46
Pd10198.955
Ag11180.602
Cd12167.891
In391.885
In_d13151.593
Sn4106.396
Sn_d14175.475
Sb5106.592
Te6114.866
I7122.098
Xe8124.672
Cs147.984
Cs_pv7106.139
Ba_pv8101.184
Hf4149.521
W6188.254
Re7193.9
Os8201.567
Ir9198.239
Pt10191.383
Au11179.692
Hg12158.977
Tl_d13177.499
Bi599.087
Pb488.444
Pb_d14144.342
Bi_d15242.856
List of PW91 potentials
Potential nameNumber of valence electronsENAMX [eV]
H_200eV1200.0
H_soft1150.0
Li176.254
Li_h1250.0
Li_pv1250.0
Be2251.408
B3257.17
B_s3207.644
C4286.744
C_s4211.293
N5348.097
N_s5224.806
O6395.994
O_s6270.222
F7424.865
F_s7272.744
Ne8359.508
Na148.686
Na_h1165.08
Na_pv7300.769
Mg2106.148
Mg_h2250.0
Mg_pv8365.887
Al3129.208
Al_h3250.0
Si4150.615
Si_h4300.0
P5173.498
S6197.97
Cl7219.471
Ar8215.808
K170.923
K_pv7140.0
Ca2104.434
Ca_pv8300.0
Sc3150.002
Sc_pv9178.471
Ti4181.203
Ti_pv10222.373
V5211.612
V_pv11243.767
Cr6227.117
Mn7227.152
Fe8237.51
Co9236.473
Ni10241.622
Cu11233.729
Zn12209.545
Ga3129.795
Ga_d13213.598
Ge4139.187
As5144.302
Se6155.175
Br7165.786
Kr8167.754
Rb163.093
Rb_pv7121.987
Sr285.674
Sr_pv8118.811
Y3119.149
Y_pv9119.149
Zr4149.928
Zr_pv10149.927
Nb5174.766
Nb_pv11174.766
Mo6186.486
Mo_pv12186.486
Tc7195.904
Ru8203.611
Rh9205.518
Pd10199.02
Ag11180.67
Cd12167.929
In391.829
In_d13151.604
Sn4106.334
Sn_d14175.467
Sb5106.59
Te6114.902
I7122.175
Xe8124.672
Cs147.697
Cs_pv7101.438
Ba_pv899.451
Hf4149.377
Ta5174.569
W6188.192
Re7193.873
Os8201.569
Ir9198.27
Pt10191.44
Au11179.77
Hg12159.06
Tl_d13177.536
Bi599.073
Pb488.425
Pb_d14144.354

LDA & PBE, 5.2 & 5.4 (original univie release version)

Mind: LDA & PBE, 5.2 & 5.4 (original univie release version) 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.

Different variants specified by the suffix

For most elements different variants of POTCAR files exist for each element within a specific set (e.g. potpaw_PBE.64). The different POTCAR vartiations are distinguished by their suffixes. Not all variants are available for every element or in all pseudopotential sets.

SuffixExplanationExample
_sThis suffix indicates a soft potential, with a larger core radius and a lower requirement for the plane-wave energy cutoff. Although computation time is significantly reduced, transferability and accuracy are compromised to some extent.The O potential has a core radius of 1.52 atomic units (a.u.) and ENMAX of 400 electron Volts (eV). The O_s potential has a core radius of 1.85 a.u. and a cutoff of 282.9 eV.
_hThis suffix signifies a hard potential, with a smaller core radius and a higher requirement for the plane-wave energy cutoff. Although this type of potentials increases computational cost, it might be required for some systems, particularly when dealing with short bonds. Additionally, hard potentials tend to be more transferable than soft ones.The O_h potential has a core radius of 1.1 a.u. and ENMAX is set to 765.5 eV.
_pvSemicore p states are considered valence states. Additionally, these types of potentials are a bit harder. Computational cost increases, but accuracy and transferability as well.The Ti potential has four valence electrons, two in the 3d shell, and two in the 4s shell. Ti_pv adds six electrons in the 3p shell.
_svSemicore p and s states are considered valence states. Additionally, these types of potentials are harder than those without a suffix. Computational cost increases, but accuracy and transferability as well.Ti_sv adds two more electrons, so now we have a 3s23p63d24s2 configuration with 12 total electrons
_dSemicore d states are considered valence states. Additionally these type of potentials are a bit harder. Computational cost increases, but accuracy and transferability as well.The Ge potential has four valence electrons, two in the 4s shell, and two in the 4p shell. Ge_d adds ten electrons in the 3d shell.
_2 or _3Pseudopotentials with an integer suffix denote a specific valence state. These potentials are only provided for the Lanthanides. Some 4f electrons for these potentials are put in the frozen core, although they are higher in energy than other valence states. Be careful when using these potentials and read the section about lanthanides with fixed valence beforehand.The Er potential has 22 valence electrons with the configuration 4f125s25p66s2 and an energy cutoff of ~350 eV. Er_2 has 8 valence electrons with the configuration 5p66s2 and a recommended cutoff energy of ~120 eV, while Er_3 has 9 valence electrons and the configuration 5p65d16s2 and a cutoff of ~155 eV.
_AEThese potentials are only provided for H, He, and Li. They are very hard and contain all electrons (AE). These potentials are optimized to reproduce the wave functions in the atomic core region as well as possible.Both the He and the HE_AE pseudopotentials contain two electrons, but the _AE variant has an extremely small core radius of 0.6 a.u. (compared to 1.1 a.u. for He), and ENMAX of ~2135 eV, and EAUG of ~2900 eV.
_GWThese potentials are optimized for calculations requiring a large number of unoccupied states well above the Fermi level. This is achieved by using different projectors and taking care to reproduce the all-electron scattering properties for high energies. They are superior for excited-state properties and any calculation considering electron-electron correlation like GW, RPA, BSE, and MP2. There are some results that indicate that the _GW potentials are also more accurate for ground-state-DFT calculations[3], but the results should be very comparable with the standard potentials in most cases. Note that the _GW suffix is the only one that is often combined with other suffixes.The Ge and the Ge_GW potential do not differ in core-radius, recommended plane-wave-energy cutoff, or the reference configuration of the atom. However, the partial waves and projector functions used in the generation of the potential are different.

Related tags and sections

Pseudopotentials, POTCAR, Pseudopotential basics, Projector-augmented-wave formalism

Simple instructions to set up a POTCAR with the correct format: Prepare a POTCAR

Guide on how to check which flavor of pseudopotential is appropriate for a specific calculation: Choosing pseudopotentials

References

  1. ↑ a b P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
  2. ↑ a b I. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
  3. ↑ Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Blügel, Jens Bröder, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Marco Fornari, Alberto Garcia, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Georg Kresse, Thomas D. Kühne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano M. A. Müller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian-Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E. P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Jusong Yu, Austin Zadoks, Bonan Zhu, Giovanni Pizzi, How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nat Rev Phys 6, 45–58 (2024).

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