Available pseudopotentials: Difference between revisions

Revision as of 15:47, 11 June 2024

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 checking which pseudopotential flavor is appropriate 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).

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.

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of LDA potentials
H	1	1s¹	250.0
H.25	0.25	1s^0.25	250.0
H.33	0.33	1s^0.33	250.0
H.42	0.42	1s^0.42	250.0
H.5	0.5	1s^0.5	250.0
H.58	0.58	1s^0.58	250.0
H.66	0.66	1s^0.66	250.0
H.75	0.75	1s^0.75	250.0
H1.25	1.25	1s^1.25	250.0
H1.33	1.33	1s^1.33	250.0
H1.5	1.5	1s^1.5	250.0
H1.66	1.66	1s^1.66	250.0
H1.75	1.75	1s^1.75	250.0
H_AE	1		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	2s^1.9999 2p^0.001	247.951
Be_sv	4	1s² 2s^1.9999 2p^0.001	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	3s^1.999 3p^0.001	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 4d^0.001 5s^0.999	122.21
Rb_sv	9	4s² 4p⁶ 4d^0.001 5s^0.999	220.215
Sr_sv	10	4s² 4p⁶ 4d^0.001 5s^1.999	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 5d^0.001 6s^1.999	186.981
La	11	4f^0.0001 5s² 5p⁶ 5d^0.9999 6s²	219.044
La_s	9	4f^0.0001 5p⁶ 5d^0.9999 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	5f^0.0001 6s² 6p⁶ 6d^0.9999 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

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of PBE potentials
H	1	1s¹	250.0
H.25	0.25	1s^0.25	250.0
H.33	0.33	1s^0.33	250.0
H.42	0.42	1s^0.42	250.0
H.5	0.5	1s^0.5	250.0
H.58	0.58	1s^0.58	250.0
H.66	0.66	1s^0.66	250.0
H.75	0.75	1s^0.75	250.0
H1.25	1.25	1s^1.25	250.0
H1.33	1.33	1s^1.33	250.0
H1.5	1.5	1s^1.5	250.0
H1.66	1.66	1s^1.66	250.0
H1.75	1.75	1s^1.75	250.0
H_AE	1		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	2s^1.99 2p^0.01	247.543
Be_sv	4	1s² 2s^1.99 2p^0.01	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 4d^0.001 5s^0.999	121.882
Rb_sv	9	4s² 4p⁶ 4d^0.001 5s^0.999	220.112
Sr_sv	10	4s² 4p⁶ 4d^0.001 5s^1.999	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 5d^0.01 6s^1.99	187.181
La	11	4f^0.0001 5s² 5p⁶ 5d^0.9999 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	4f^2.5 5s² 5p⁶ 5d^0.5 6s²	337.25
Pr_3	11	5s² 5p⁶ 5d¹ 6s²	181.719
Pr_h	13	4f^2.5 5s² 5p⁶ 5d^0.5 6s²	400.742
Nd	14	4f^3.5 5s² 5p⁶ 5d^0.5 6s²	338.34
Nd_3	11	5s² 5p⁶ 5d¹ 6s²	182.619
Nd_h	14	4f^3.5 5s² 5p⁶ 5d^0.5 6s²	402.016
Pm	15	4f^4.5 5s² 5p⁶ 5d^0.5 6s²	340.358
Pm_3	11	5s² 5p⁶ 5d¹ 6s²	176.959
Pm_h	15	4f^4.5 5s² 5p⁶ 5d^0.5 6s²	404.406
Sm	16	4f^5.5 5s² 5p⁶ 5d^0.5 6s²	341.177
Sm_3	11	5s² 5p⁶ 5d¹ 6s²	177.087
Sm_h	16	4f^5.5 5s² 5p⁶ 5d^0.5 6s²	405.382
Eu	17	4f^6.5 5s² 5p⁶ 5d^0.5 6s²	344.705
Eu_2	8	5p⁶ 6s²	99.328
Eu_3	9	5p⁶ 5d¹ 6s²	129.057
Eu_h	17	4f^6.5 5s² 5p⁶ 5d^0.5 6s²	403.212
Gd	18	4f^7.5 5s² 5p⁶ 5d^0.5 6s²	342.859
Gd_3	9	5p⁶ 5d¹ 6s²	154.332
Gd_h	18	4f^7.5 5s² 5p⁶ 5d^0.5 6s²	407.403
Tb	19	4f^8.5 5s² 5p⁶ 5d^0.5 6s²	340.855
Tb_3	9	5p⁶ 5d¹ 6s²	155.613
Tb_h	19	4f^8.5 5s² 5p⁶ 5d^0.5 6s²	405.043
Dy	20	4f^9.5 5s² 5p⁶ 5d^0.5 6s²	341.547
Dy_3	9	5p⁶ 5d¹ 6s²	155.713
Dy_h	20	4f^9.5 5s² 5p⁶ 5d^0.5 6s²	405.886
Ho	21	4f^10.5 5s² 5p⁶ 5d^0.5 6s²	343.845
Ho_3	9	5p⁶ 5d¹ 6s²	154.137
Ho_h	21	4f^10.5 5s² 5p⁶ 5d^0.5 6s²	415.91
Er	22	4f^11.5 5s² 5p⁶ 5d^0.5 6s²	346.295
Er_2	8	5p⁶ 6s²	119.75
Er_3	9	5p⁶ 5d¹ 6s²	155.037
Er_h	22	4f^11.5 5s² 5p⁶ 5d^0.5 6s²	429.583
Tm	23	4f^12.5 5s² 5p⁶ 5d^0.5 6s²	344.206
Tm_3	9	5p⁶ 5d¹ 6s²	149.221
Tm_h	23	4f^12.5 5s² 5p⁶ 5d^0.5 6s²	419.812
Yb	24	4f^13.5 5s² 5p⁶ 5d^0.5 6s²	344.312
Yb_2	8	5p⁶ 6s²	112.578
Yb_3	9	5p⁶ 5d¹ 6s²	188.359
Yb_h	24	4f^13.5 5s² 5p⁶ 5d^0.5 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

GW potentials

GW potentials are recommended for calculations involving unoccupied states, e.g., computing optical properties or using many-body perturbation theory.

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of LDA potentials
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	2s^1.9999 2p^0.001	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	4f^0.2 5s² 5p⁶ 5d^0.8 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

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of PBE potentials
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	2s^1.9999 2p^0.001	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	4f^0.2 5s² 5p⁶ 5d^0.8 6s²	313.688
Ce_GW	12	4f¹ 5s² 5p⁶ 5d¹ 6s²	304.625
Hf_sv_GW	12	5s² 5p⁶ 5d⁴	309.037
Ta_sv_GW	13	5s² 5p⁶ 5d⁵	286.008
W_sv_GW	14	5s² 5p⁶ 5d⁶	317.132
Re_sv_GW	15	5s² 5p⁶ 5d⁷	317.012
Os_sv_GW	16	5s² 5p⁶ 5d⁸	319.773
Ir_sv_GW	17	5s² 5p⁶ 5d⁹	319.843
Pt_GW	10	5d⁹ 6s¹	248.716
Pt_sv_GW	18	5s² 5p⁶ 5d¹⁰	323.669
Au_GW	11	5d¹⁰ 6s¹	248.344
Au_sv_GW	19	5s² 5p⁶ 5d¹¹	306.658
Hg_sv_GW	20	5s² 5p⁶ 5d¹⁰ 6s²	312.028
Tl_d_GW	15	5s² 5d¹⁰ 6s² 6p¹	237.053
Tl_sv_GW	21	5s² 5p⁶ 5d¹⁰ 6s² 6p¹	316.583
Pb_d_GW	16	5s² 5d¹⁰ 6s² 6p²	237.809
Pb_sv_GW	22	5s² 5p⁶ 5d¹⁰ 6s² 6p²	317.193
Bi_GW	5	6s² 6p³	146.53
Bi_d_GW	17	5s² 5d¹⁰ 6s² 6p³	261.876
Bi_sv_GW	23	5s² 5p⁶ 5d¹⁰ 6s² 6p³	323.513
Po_d_GW	18	5s² 5d¹⁰ 6s² 6p⁴	267.847
Po_sv_GW	24	5s² 5p⁶ 5d¹⁰ 6s² 6p⁴	326.618
At_d_GW	17	5d¹⁰ 6s² 6p⁵	266.251
At_sv_GW	25	5s² 5p⁶ 5d¹⁰ 6s² 6p⁵	328.529
Rn_d_GW	18	5d¹⁰ 6s² 6p⁶	267.347
Rn_sv_GW	26	5s² 5p⁶ 5d¹⁰ 6s² 6p⁶	329.758

potpaw.54

LDA and PBE PAW datasets version 54, including the GW variety (original release 2015-09-04). When read by VASP these files yield identical results as the files distributed before. The POTCAR files, however, differ from previous versions:

the TITLE string is set to the directory in which the POTCAR file reside for: O_GW_new, Ge_GW, G_GW_new, Cd_GW, Br_GW, B_GW.
HASH key added to all POTCAR files.

Standard potentials

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of LDA potentials
H	1	1s¹	250.0
H.25	0.25	1s^0.25	250.0
H.33	0.33	1s^0.33	250.0
H.42	0.42	1s^0.42	250.0
H.5	0.5	1s^0.5	250.0
H.58	0.58	1s^0.58	250.0
H.66	0.66	1s^0.66	250.0
H.75	0.75	1s^0.75	250.0
H1.25	1.25	1s^1.25	250.0
H1.33	1.33	1s^1.33	250.0
H1.5	1.5	1s^1.5	250.0
H1.66	1.66	1s^1.66	250.0
H1.75	1.75	1s^1.75	250.0
H_AE	1		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	2s^1.9999 2p^0.001	247.951
Be_sv	4	1s² 2s^1.9999 2p^0.001	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	3s^1.999 3p^0.001	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 4d^0.001 5s^0.999	122.21
Rb_sv	9	4s² 4p⁶ 4d^0.001 5s^0.999	220.215
Sr_sv	10	4s² 4p⁶ 4d^0.001 5s^1.999	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 5d^0.001 6s^1.999	186.981
La	11	4f^0.0001 5s² 5p⁶ 5d^0.9999 6s²	219.044
La_s	9	4f^0.0001 5p⁶ 5d^0.9999 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	5f^0.0001 6s² 6p⁶ 6d^0.9999 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

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of PBE potentials
H	1	1s¹	250.0
H.25	0.25	1s^0.25	250.0
H.33	0.33	1s^0.33	250.0
H.42	0.42	1s^0.42	250.0
H.5	0.5	1s^0.5	250.0
H.58	0.58	1s^0.58	250.0
H.66	0.66	1s^0.66	250.0
H.75	0.75	1s^0.75	250.0
H1.25	1.25	1s^1.25	250.0
H1.33	1.33	1s^1.33	250.0
H1.5	1.5	1s^1.5	250.0
H1.66	1.66	1s^1.66	250.0
H1.75	1.75	1s^1.75	250.0
H_AE	1		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	2s^1.99 2p^0.01	247.543
Be_sv	4	1s² 2s^1.99 2p^0.01	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 4d^0.001 5s^0.999	121.882
Rb_sv	9	4s² 4p⁶ 4d^0.001 5s^0.999	220.112
Sr_sv	10	4s² 4p⁶ 4d^0.001 5s^1.999	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 5d^0.01 6s^1.99	187.181
La	11	4f^0.0001 5s² 5p⁶ 5d^0.9999 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

GW potentials

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of LDA potentials
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	2s^1.9999 2p^0.001	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	4f^0.2 5s² 5p⁶ 5d^0.8 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

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of PBE potentials
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	2s^1.9999 2p^0.001	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	4f^0.2 5s² 5p⁶ 5d^0.8 6s²	313.688
Ce_GW	12	4f¹ 5s² 5p⁶ 5d¹ 6s²	304.625
Hf_sv_GW	12	5s² 5p⁶ 5d⁴	282.964
Ta_sv_GW	13	5s² 5p⁶ 5d⁵	286.008
W_sv_GW	14	5s² 5p⁶ 5d⁶	317.132
Re_sv_GW	15	5s² 5p⁶ 5d⁷	317.012
Os_sv_GW	16	5s² 5p⁶ 5d⁸	319.773
Ir_sv_GW	17	5s² 5p⁶ 5d⁹	319.843
Pt_GW	10	5d⁹ 6s¹	248.716
Pt_sv_GW	18	5s² 5p⁶ 5d¹⁰	323.669
Au_GW	11	5d¹⁰ 6s¹	248.344
Au_sv_GW	19	5s² 5p⁶ 5d¹¹	306.658
Hg_sv_GW	20	5s² 5p⁶ 5d¹⁰ 6s²	312.028
Tl_d_GW	15	5s² 5d¹⁰ 6s² 6p¹	237.053
Tl_sv_GW	21	5s² 5p⁶ 5d¹⁰ 6s² 6p¹	316.583
Pb_d_GW	16	5s² 5d¹⁰ 6s² 6p²	237.809
Pb_sv_GW	22	5s² 5p⁶ 5d¹⁰ 6s² 6p²	317.193
Bi_GW	5	6s² 6p³	146.53
Bi_d_GW	17	5s² 5d¹⁰ 6s² 6p³	261.876
Bi_sv_GW	23	5s² 5p⁶ 5d¹⁰ 6s² 6p³	323.513
Po_d_GW	18	5s² 5d¹⁰ 6s² 6p⁴	267.847
Po_sv_GW	24	5s² 5p⁶ 5d¹⁰ 6s² 6p⁴	326.618
At_d_GW	17	5d¹⁰ 6s² 6p⁵	266.251
At_sv_GW	25	5s² 5p⁶ 5d¹⁰ 6s² 6p⁵	328.529
Rn_d_GW	18	5d¹⁰ 6s² 6p⁶	268.495
Rn_sv_GW	26	5s² 5p⁶ 5d¹⁰ 6s² 6p⁶	331.173

potpaw.52

PBE and LDA PAW datasets version 52, including early GW variety (snapshot 19-04-2012). When read by VASP these files yield identical results as the files distributed in 2012. The POTCAR files, however, differ from previous versions:

the TITLE string is set to the directory in which the POTCAR file reside for: B_GW Br_GW Cd_GW Cd_pv_GW Cd_sv_GW F_GW_new Ge_GW H_AE Ne_GW_soft O_GW_new Pb_d_GW.
For PBE GW the TITLE string has been updated from PAW to PAW_PBE.
HASH key added to all POTCAR files.

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

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of LDA potentials
H	1	1s¹	250.0
H.25	0.25	1s^0.25	250.0
H.33	0.33	1s^0.33	250.0
H.42	0.42	1s^0.42	250.0
H.5	0.5	1s^0.5	250.0
H.58	0.58	1s^0.58	250.0
H.66	0.66	1s^0.66	250.0
H.75	0.75	1s^0.75	250.0
H1.25	1.25	1s^1.25	250.0
H1.33	1.33	1s^1.33	250.0
H1.5	1.5	1s^1.5	250.0
H1.66	1.66	1s^1.66	250.0
H1.75	1.75	1s^1.75	250.0
H_AE	1		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	2s^1.9999 2p^0.001	247.951
Be_sv	4	1s² 2s^1.9999 2p^0.001	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	3s^1.999 3p^0.001	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 4d^0.001 5s^0.999	122.21
Rb_sv	9	4s² 4p⁶ 4d^0.001 5s^0.999	220.215
Sr_sv	10	4s² 4p⁶ 4d^0.001 5s^1.999	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 5d^0.001 6s^1.999	186.981
La	11	4f^0.0001 5s² 5p⁶ 5d^0.9999 6s²	219.044
La_s	9	4f^0.0001 5p⁶ 5d^0.9999 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	5f^0.0001 6s² 6p⁶ 6d^0.9999 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

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of PBE potentials
H	1	1s¹	250.0
H.25	0.25	1s^0.25	250.0
H.33	0.33	1s^0.33	250.0
H.42	0.42	1s^0.42	250.0
H.5	0.5	1s^0.5	250.0
H.58	0.58	1s^0.58	250.0
H.66	0.66	1s^0.66	250.0
H.75	0.75	1s^0.75	250.0
H1.25	1.25	1s^1.25	457.521
H1.33	1.33	1s^1.33	250.0
H1.5	1.5	1s^1.5	250.0
H1.66	1.66	1s^1.66	250.0
H1.75	1.75	1s^1.75	250.0
H_AE	1		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	2s^1.99 2p^0.01	247.543
Be_sv	4	1s² 2s^1.99 2p^0.01	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 4d^0.001 5s^0.999	121.882
Rb_sv	9	4s² 4p⁶ 4d^0.001 5s^0.999	220.112
Sr_sv	10	4s² 4p⁶ 4d^0.001 5s^1.999	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 5d^0.01 6s^1.99	187.181
La	11	4f^0.0001 5s² 5p⁶ 5d^0.9999 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

GW potentials

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of LDA potentials
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	2s^1.9999 2p^0.001	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

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of PBE potentials
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	2s^1.9999 2p^0.001	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).

Standard potentials

Potential name	Number of valence electrons	ENAMX [eV]
List of LDA potentials
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

Potential name	Number of valence electrons	ENAMX [eV]
List of PW91 potentials
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

Potential name	Number of valence electrons	ENAMX [eV]
List of PBE potentials
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

GW potentials

Potential name	Number of valence electrons	ENAMX [eV]
List of LDA potentials
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

Potential name	Number of valence electrons	ENAMX [eV]
List of PBE potentials
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).

Potential name	Number of valence electrons	ENAMX [eV]
List of LDA potentials
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

Potential name	Number of valence electrons	ENAMX [eV]
List of PW91 potentials
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

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.

Suffix	Explanation	Example
_s	This 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.
_h	This 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.
_pv	Semicore 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.
_sv	Semicore 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
_d	Semicore 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 _3	Pseudopotentials 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.
_AE	These 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.
_GW	These 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

[bloechl:prb:94b-1] P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).

[kresse:prb:99-2] I. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).

[bosoni:natphysrev:2023-3] 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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	==References==		==References==

			[[Category:Pseudopotentials]][[Category:Calculation setup]][[Category:Input files]]