Available pseudopotentials

Pseudopotentials stored in POTCAR files are available for all elements in the periodic table from the VASP Portal. These are mostly Projector augmented wave (PAW) pseudopotentials. All distributed pseudopotentials have been generated by G. Kresse. The PAW potentials have been created following the recipes discussed in ^[1], whereas the PAW method has been first suggested and used by Peter Blöchl ^[2]. Therefore, if you use any of the supplied PAW potentials, you should include these two references.

Except for the 1st-row elements, all PAW potentials are designed to work reliably and accurately at an energy cutoff of roughly 250 eV. This is a key aspect of making the calculation computationally cheap. The default energy cutoff is set by the ENMAX tag in the POTCAR file.

Why VASP recommends PAW potentials

Generally, the PAW potentials are more accurate than ultra-soft pseudopotentials (US-PP). There are two reasons for this: First, the radial cutoffs (core radii) are smaller than the radii used for US-PP. Second, the PAW potentials reconstruct the exact valence wavefunction with all nodes in the core region. Since the core radii of the PAW potentials are smaller, the required energy cutoffs and basis sets are also larger. If such high precision is not required, the older US-PP can be used in principle, but it is discouraged. This is because the energy cutoffs have not changed appreciably for C, N, and O. Thus, the increase in the basis-set size will usually be small so that calculations for compounds that include any of these elements are not more expensive with PAW than with US-PP. We also list old US-PP potentials here, but those files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. metaGGA)

We list all pseudopotentials available from the VASP Portal that are mostly optimized for the treatment of occupied states, and unoccupied states close to the Fermi level. We advise to use the latest set of potentials, potpaw.64 unless there is a specific reason to use another set.

Mind: You can also download the LDA & PBE, 5.2 & 5.4 (original univie release version) potential set from the portal. Those potentials are equivalent to the potpaw.52 and potpaw.54 sets, other than some TITLE strings and missing hash keys. Thus they are not listed explicitly here. Use them only if you need them if you need absolutely identical files.

Available pseudopotential sets

We list all pseudopotentials available from the VASP Portal for each potential set. They are split between those that are intendet for treatment of mostly occupied states, and those that are also optimized for the treatment of unoccupied states far above the Fermi level. The latter ones are the pseudopotential with an _GW suffix. We advise to use the latest set of potentials, potpaw.64 unless there is a specific reason to use another set.

potpaw.64 (latest)

Updated potentials with respect to the potpaw.54 set:

Li_GW, He_GW: improved accuracy
C_GW_new, N_GW_new, O_GW_new, F_GW_new: more balanced overall
C_h, N_h O_h, F_h: improved accuracy for HF calculation (errors below 0.5 kcal)
N_s_GW: improved accuracy
Rn Rn_d_GW, Rn_sv_GW: mass updated to 220
Ba_sv_GW, Cs_sv, Cs_sv_GW, Cu_sv_GW, Hf_sv_GW: improved accuracy/ ghoststate issues
Dy, Er, Eu, Gd, Ho, Nd, Pm, Pr, Sm, Tb, Tm, Yb: lanthanides updated

Newly added potentials:

H_GW_new, B_GW_new, B_h_GW, C_s_GW
Dy_h, Er_h, Eu_h, Gd_h, Ho_h, Nd_h, Pm_h, Pr_h, Sm_h, Tb_h, Tm_h, Yb_h

For calculations involving mainly occupied states

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of PBE potentials
H	1	$1s^{1}$	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	$1s^{1}$	1000.0
H_h	1	$1s^{1}$	700.0
H_s	1	$1s^{1}$	200.0
He	2	$1s^{2}$	478.896
He_AE	2	$1s^{2}$	2135.871
Li	1	$2s^{1}$	140.0
Li_sv	3	$1s^{2} 2s^{1}$	499.034
Be	2	$2s^{1.99} 2p^{0.01}$	247.543
Be_sv	4	$1s^{2} 2s^{1.99} 2p^{0.01}$	308.768
B	3	$2s^{2} 2p^{1}$	318.614
B_h	3	$2s^{2} 2p^{1}$	700.0
B_s	3	$2s^{2} 2p^{1}$	269.245
C	4	$2s^{2} 2p^{2}$	400.0
C_h	4	$2s^{2} 2p^{2}$	741.689
C_s	4	$2s^{2} 2p^{2}$	273.911
N	5	$2s^{2} 2p^{3}$	400.0
N_h	5	$2s^{2} 2p^{3}$	755.582
N_s	5	$2s^{2} 2p^{3}$	279.692
O	6	$2s^{2} 2p^{4}$	400.0
O_h	6	$2s^{2} 2p^{4}$	765.519
O_s	6	$2s^{2} 2p^{4}$	282.853
F	7	$2s^{2} 2p^{5}$	400.0
F_h	7	$2s^{2} 2p^{5}$	772.626
F_s	7	$2s^{2} 2p^{5}$	289.837
Ne	8	$2s^{2} 2p^{6}$	343.606
Na	1	$3s^{1}$	101.968
Na_pv	7	$2p^{6} 3s^{1}$	259.561
Na_sv	9	$2s^{2} 2p^{6} 3s^{1}$	645.64
Mg	2	$3s^{2}$	200.0
Mg_pv	8	$2p^{6} 3s^{2}$	403.929
Mg_sv	10	$2s^{2} 2p^{6} 3s^{2}$	495.223
Al	3	$3s^{2} 3p^{1}$	240.3
Si	4	$3s^{2} 3p^{2}$	245.345
P	5	$3s^{2} 3p^{3}$	255.04
P_h	5	$3s^{2} 3p^{3}$	390.202
S	6	$3s^{2} 3p^{4}$	258.689
S_h	6	$3s^{2} 3p^{4}$	402.436
Cl	7	$3s^{2} 3p^{5}$	262.472
Cl_h	7	$3s^{2} 3p^{5}$	409.136
Ar	8	$3s^{2} 3p^{6}$	266.408
K_pv	7	$3p^{6} 4s^{1}$	116.731
K_sv	9	$3s^{2} 3p^{6} 4s^{1}$	259.264
Ca_pv	8	$3p^{6} 4s^{2}$	119.559
Ca_sv	10	$3s^{2} 3p^{6} 4s^{2}$	266.622
Sc	3	$3d^{2} 4s^{1}$	154.763
Sc_sv	11	$3s^{2} 3p^{6} 3d^{2} 4s^{1}$	222.66
Ti	4	$3d^{3} 4s^{1}$	178.33
Ti_pv	10	$3p^{6} 3d^{3} 4s^{1}$	222.335
Ti_sv	12	$3s^{2} 3p^{6} 3d^{3} 4s^{1}$	274.61
V	5	$3d^{4} 4s^{1}$	192.543
V_pv	11	$3p^{6} 3d^{4} 4s^{1}$	263.673
V_sv	13	$3s^{2} 3p^{6} 3d^{4} 4s^{1}$	263.673
Cr	6	$3d^{5} 4s^{1}$	227.08
Cr_pv	12	$3p^{6} 3d^{5} 4s^{1}$	265.681
Cr_sv	14	$3s^{2} 3p^{6} 3d^{5} 4s^{1}$	395.471
Mn	7	$3d^{6} 4s^{1}$	269.864
Mn_pv	13	$3p^{6} 3d^{6} 4s^{1}$	269.864
Mn_sv	15	$3s^{2} 3p^{6} 3d^{6} 4s^{1}$	387.187
Fe	8	$3d^{7} 4s^{1}$	267.882
Fe_pv	14	$3p^{6} 3d^{7} 4s^{1}$	293.238
Fe_sv	16	$3s^{2} 3p^{6} 3d^{7} 4s^{1}$	390.558
Co	9	$3d^{8} 4s^{1}$	267.968
Co_pv	15	$3p^{6} 3d^{8} 4s^{1}$	271.042
Co_sv	17	$3s^{2} 3p^{6} 3d^{8} 4s^{1}$	390.362
Ni	10	$3d^{9} 4s^{1}$	269.532
Ni_pv	16	$3p^{6} 3d^{9} 4s^{1}$	367.986
Cu	11	$3d^{10} 4s^{1}$	295.446
Cu_pv	17	$3p^{6} 3d^{10} 4s^{1}$	368.648
Zn	12	$3d^{10} 4s^{2}$	276.723
Ga	3	$4s^{2} 4p^{1}$	134.678
Ga_d	13	$3d^{10} 4s^{2} 4p^{1}$	282.691
Ga_h	13	$3d^{10} 4s^{2} 4p^{1}$	404.601
Ge	4	$4s^{2} 4p^{2}$	173.807
Ge_d	14	$3d^{10} 4s^{2} 4p^{2}$	310.294
Ge_h	14	$3d^{10} 4s^{2} 4p^{2}$	410.425
As	5	$4s^{2} 4p^{3}$	208.702
As_d	15	$3d^{10} 4s^{2} 4p^{3}$	288.651
Se	6	$4s^{2} 4p^{4}$	211.555
Br	7	$4s^{2} 4p^{5}$	216.285
Kr	8	$4s^{2} 4p^{6}$	185.331
Rb_pv	7	$4p^{6} 4d^{0.001} 5s^{0.999}$	121.882
Rb_sv	9	$4s^{2} 4p^{6} 4d^{0.001} 5s^{0.999}$	220.112
Sr_sv	10	$4s^{2} 4p^{6} 4d^{0.001} 5s^{1.999}$	229.353
Y_sv	11	$4s^{2} 4p^{6} 4d^{2} 5s^{1}$	202.626
Zr_sv	12	$4s^{2} 4p^{6} 4d^{3} 5s^{1}$	229.898
Nb_pv	11	$4p^{6} 4d^{4} 5s^{1}$	208.608
Nb_sv	13	$4s^{2} 4p^{6} 4d^{4} 5s^{1}$	293.235
Mo	6	$4d^{5} 5s^{1}$	224.584
Mo_pv	12	$4p^{6} 4d^{5} 5s^{1}$	224.584
Mo_sv	14	$4s^{2} 4p^{6} 4d^{5} 5s^{1}$	242.676
Tc	7	$4d^{6} 5s^{1}$	228.694
Tc_pv	13	$4p^{6} 4d^{6} 5s^{1}$	263.523
Tc_sv	15	$4s^{2} 4p^{6} 4d^{6} 5s^{1}$	318.703
Ru	8	$4d^{7} 5s^{1}$	213.271
Ru_pv	14	$4p^{6} 4d^{7} 5s^{1}$	240.049
Ru_sv	16	$4s^{2} 4p^{6} 4d^{7} 5s^{1}$	318.855
Rh	9	$4d^{8} 5s^{1}$	228.996
Rh_pv	15	$4p^{6} 4d^{8} 5s^{1}$	247.408
Pd	10	$4d^{9} 5s^{1}$	250.925
Pd_pv	16	$4p^{6} 4d^{9} 5s^{1}$	250.925
Ag	11	$4d^{10} 5s^{1}$	249.844
Ag_pv	17	$4p^{6} 4d^{10} 5s^{1}$	297.865
Cd	12	$4d^{10} 5s^{2}$	274.336
In	3	$5s^{2} 5p^{1}$	95.934
In_d	13	$4d^{10} 5s^{2} 5p^{1}$	239.211
Sn	4	$5s^{2} 5p^{2}$	103.236
Sn_d	14	$4d^{10} 5s^{2} 5p^{2}$	241.083
Sb	5	$5s^{2} 5p^{3}$	172.069
Te	6	$5s^{2} 5p^{4}$	174.982
I	7	$5s^{2} 5p^{5}$	175.647
Xe	8	$5s^{2} 5p^{6}$	153.118
Cs_sv	9	$5s^{2} 5p^{6} 6s^{1}$	220.318
Ba_sv	10	$5s^{2} 5p^{6} 5d^{0.01} 6s^{1.99}$	187.181
La	11	$4f^{0.0001} 5s^{2} 5p^{6} 5d^{0.9999} 6s^{2}$	219.292
La_s	9	$5p^{6} 5d^{1} 6s^{2}$	136.53
Ce	12	$4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}$	273.042
Ce_3	11	$5s^{2} 5p^{6} 5d^{1} 6s^{2}$	176.506
Ce_h	12	$4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}$	299.9
Pr	13	$4f^{2.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	337.25
Pr_3	11	$5s^{2} 5p^{6} 5d^{1} 6s^{2}$	181.719
Pr_h	13	$4f^{2.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	400.742
Nd	14	$4f^{3.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	338.34
Nd_3	11	$5s^{2} 5p^{6} 5d^{1} 6s^{2}$	182.619
Nd_h	14	$4f^{3.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	402.016
Pm	15	$4f^{4.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	340.358
Pm_3	11	$5s^{2} 5p^{6} 5d^{1} 6s^{2}$	176.959
Pm_h	15	$4f^{4.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	404.406
Sm	16	$4f^{5.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	341.177
Sm_3	11	$5s^{2} 5p^{6} 5d^{1} 6s^{2}$	177.087
Sm_h	16	$4f^{5.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	405.382
Eu	17	$4f^{6.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	344.705
Eu_2	8	$5p^{6} 6s^{2}$	99.328
Eu_3	9	$5p^{6} 5d^{1} 6s^{2}$	129.057
Eu_h	17	$4f^{6.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	403.212
Gd	18	$4f^{7.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	342.859
Gd_3	9	$5p^{6} 5d^{1} 6s^{2}$	154.332
Gd_h	18	$4f^{7.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	407.403
Tb	19	$4f^{8.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	340.855
Tb_3	9	$5p^{6} 5d^{1} 6s^{2}$	155.613
Tb_h	19	$4f^{8.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	405.043
Dy	20	$4f^{9.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	341.547
Dy_3	9	$5p^{6} 5d^{1} 6s^{2}$	155.713
Dy_h	20	$4f^{9.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	405.886
Ho	21	$4f^{10.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	343.845
Ho_3	9	$5p^{6} 5d^{1} 6s^{2}$	154.137
Ho_h	21	$4f^{10.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	415.91
Er	22	$4f^{11.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	346.295
Er_2	8	$5p^{6} 6s^{2}$	119.75
Er_3	9	$5p^{6} 5d^{1} 6s^{2}$	155.037
Er_h	22	$4f^{11.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	429.583
Tm	23	$4f^{12.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	344.206
Tm_3	9	$5p^{6} 5d^{1} 6s^{2}$	149.221
Tm_h	23	$4f^{12.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	419.812
Yb	24	$4f^{13.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	344.312
Yb_2	8	$5p^{6} 6s^{2}$	112.578
Yb_3	9	$5p^{6} 5d^{1} 6s^{2}$	188.359
Yb_h	24	$4f^{13.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	409.285
Lu	25	$4f^{14} 5s^{2} 5p^{6} 5d^{1} 6s^{2}$	255.695
Lu_3	9	$5p^{6} 5d^{1} 6s^{2}$	154.992
Hf	4	$5d^{3} 6s^{1}$	220.334
Hf_pv	10	$5p^{6} 5d^{3} 6s^{1}$	220.334
Hf_sv	12	$5s^{2} 5p^{6} 5d^{4}$	237.444
Ta	5	$5d^{4} 6s^{1}$	223.667
Ta_pv	11	$5p^{6} 5d^{4} 6s^{1}$	223.667
W	6	$5d^{5} 6s^{1}$	223.057
W_sv	14	$5s^{2} 5p^{6} 5d^{5} 6s^{1}$	223.057
Re	7	$5d^{6} 6s^{1}$	226.216
Re_pv	13	$5p^{6} 5d^{6} 6s^{1}$	226.216
Os	8	$5d^{7} 6s^{1}$	228.022
Os_pv	14	$5p^{6} 5d^{7} 6s^{1}$	228.022
Ir	9	$5d^{8} 6s^{1}$	210.864
Pt	10	$5d^{9} 6s^{1}$	230.283
Pt_pv	16	$5p^{6} 5d^{9} 6s^{1}$	294.607
Au	11	$5d^{10} 6s^{1}$	229.943
Hg	12	$5d^{10} 6s^{2}$	233.204
Tl	3	$6s^{2} 6p^{1}$	90.14
Tl_d	13	$5d^{10} 6s^{2} 6p^{1}$	237.053
Pb	4	$6s^{2} 6p^{2}$	97.973
Pb_d	14	$5d^{10} 6s^{2} 6p^{2}$	237.835
Bi	5	$6s^{2} 6p^{3}$	105.037
Bi_d	15	$5d^{10} 6s^{2} 6p^{3}$	242.839
Po	6	$6s^{2} 6p^{4}$	159.707
Po_d	16	$5d^{10} 6s^{2} 6p^{4}$	264.565
At	7	$6s^{2} 6p^{5}$	161.43
Rn	8	$6s^{2} 6p^{6}$	151.497
Fr_sv	9	$6s^{2} 6p^{6} 7s^{1}$	214.54
Ra_sv	10	$6s^{2} 6p^{6} 7s^{2}$	237.367
Ac	11	$6s^{2} 6p^{6} 6d^{1} 7s^{2}$	172.351
Th	12	$5f^{1} 6s^{2} 6p^{6} 6d^{1} 7s^{2}$	247.306
Th_s	10	$5f^{1} 6p^{6} 6d^{1} 7s^{2}$	169.363
Pa	13	$5f^{1} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	252.193
Pa_s	11	$5f^{1} 6p^{6} 6d^{2} 7s^{2}$	193.466
U	14	$5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	252.502
U_s	14	$5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	209.23
Np	15	$5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	254.26
Np_s	15	$5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	207.713
Pu	16	$5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	254.353
Pu_s	16	$5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	207.83
Am	17	$5f^{5} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	255.875
Cm	18	$5f^{6} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	257.953
Cf	20	$5f^{8} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	414.614

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of LDA potentials
H	1	$1s^{1}$	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	$1s^{1}$	1000.0
H_h	1	$1s^{1}$	700.0
H_s	1	$1s^{1}$	200.0
He	2	$1s^{2}$	477.779
Li	1	$2s^{1}$	140.0
Li_sv	3	$1s^{2} 2s^{1}$	498.387
Be	2	$2s^{1.9999} 2p^{0.001}$	247.951
Be_sv	4	$1s^{2} 2s^{1.9999} 2p^{0.001}$	308.45
B	3	$2s^{2} 2p^{1}$	318.762
B_h	3	$2s^{2} 2p^{1}$	700.0
B_s	3	$2s^{2} 2p^{1}$	269.251
C	4	$2s^{2} 2p^{2}$	400.0
C_h	4	$2s^{2} 2p^{2}$	742.464
C_s	4	$2s^{2} 2p^{2}$	273.704
N	5	$2s^{2} 2p^{3}$	400.0
N_h	5	$2s^{2} 2p^{3}$	755.833
N_s	5	$2s^{2} 2p^{3}$	279.424
O	6	$2s^{2} 2p^{4}$	400.0
O_h	6	$2s^{2} 2p^{4}$	765.442
O_s	6	$2s^{2} 2p^{4}$	282.604
F	7	$2s^{2} 2p^{5}$	400.0
F_h	7	$2s^{2} 2p^{5}$	772.351
F_s	7	$2s^{2} 2p^{5}$	289.647
Ne	8	$2s^{2} 2p^{6}$	343.403
Na	1	$3s^{1}$	101.956
Na_pv	7	$2p^{6} 3s^{1}$	259.494
Na_sv	9	$2s^{2} 2p^{6} 3s^{1}$	644.874
Mg	2	$3s^{1.999} 3p^{0.001}$	200.0
Mg_pv	8	$2p^{6} 3s^{2}$	403.538
Mg_sv	10	$2s^{2} 2p^{6} 3s^{2}$	473.54
Al	3	$3s^{2} 3p^{1}$	240.957
Si	4	$3s^{2} 3p^{2}$	245.704
P	5	$3s^{2} 3p^{3}$	255.155
P_h	5	$3s^{2} 3p^{3}$	390.903
S	6	$3s^{2} 3p^{4}$	258.602
S_h	6	$3s^{2} 3p^{4}$	402.84
Cl	7	$3s^{2} 3p^{5}$	262.25
Cl_h	7	$3s^{2} 3p^{5}$	409.272
Ar	8	$3s^{2} 3p^{6}$	266.101
K_pv	7	$3p^{6} 4s^{1}$	116.596
K_sv	9	$3s^{2} 3p^{6} 4s^{1}$	259.279
Ca_pv	8	$3p^{6} 4s^{2}$	119.552
Ca_sv	10	$3s^{2} 3p^{6} 4s^{2}$	266.727
Sc	3	$3d^{2} 4s^{1}$	155.006
Sc_sv	11	$3s^{2} 3p^{6} 3d^{2} 4s^{1}$	222.7
Ti	4	$3d^{3} 4s^{1}$	178.52
Ti_pv	10	$3p^{6} 3d^{3} 4s^{1}$	222.435
Ti_sv	12	$3s^{2} 3p^{6} 3d^{3} 4s^{1}$	274.719
V	5	$3d^{4} 4s^{1}$	192.706
V_pv	11	$3p^{6} 3d^{4} 4s^{1}$	263.722
V_sv	13	$3s^{2} 3p^{6} 3d^{4} 4s^{1}$	263.722
Cr	6	$3d^{5} 4s^{1}$	227.202
Cr_pv	12	$3p^{6} 3d^{5} 4s^{1}$	265.753
Cr_sv	14	$3s^{2} 3p^{6} 3d^{5} 4s^{1}$	395.443
Mn	7	$3d^{6} 4s^{1}$	269.944
Mn_pv	13	$3p^{6} 3d^{6} 4s^{1}$	269.944
Mn_sv	15	$3s^{2} 3p^{6} 3d^{6} 4s^{1}$	387.112
Fe	8	$3d^{7} 4s^{1}$	267.969
Fe_pv	14	$3p^{6} 3d^{7} 4s^{1}$	293.303
Fe_sv	16	$3s^{2} 3p^{6} 3d^{7} 4s^{1}$	390.513
Co	9	$3d^{8} 4s^{1}$	268.056
Co_pv	15	$3p^{6} 3d^{8} 4s^{1}$	270.871
Co_sv	17	$3s^{2} 3p^{6} 3d^{8} 4s^{1}$	390.343
Ni	10	$3d^{9} 4s^{1}$	269.618
Ni_pv	16	$3p^{6} 3d^{9} 4s^{1}$	367.726
Cu	11	$3d^{10} 4s^{1}$	295.521
Cu_pv	17	$3p^{6} 3d^{10} 4s^{1}$	368.406
Zn	12	$3d^{10} 4s^{2}$	276.847
Ga	3	$4s^{2} 4p^{1}$	134.8
Ga_d	13	$3d^{10} 4s^{2} 4p^{1}$	282.829
Ga_h	13	$3d^{10} 4s^{2} 4p^{1}$	404.723
Ge	4	$4s^{2} 4p^{2}$	173.969
Ge_d	14	$3d^{10} 4s^{2} 4p^{2}$	310.448
Ge_h	14	$3d^{10} 4s^{2} 4p^{2}$	410.604
As	5	$4s^{2} 4p^{3}$	208.87
As_d	15	$3d^{10} 4s^{2} 4p^{3}$	288.762
Se	6	$4s^{2} 4p^{4}$	211.602
Br	7	$4s^{2} 4p^{5}$	216.224
Kr	8	$4s^{2} 4p^{6}$	185.392
Rb_pv	7	$4p^{6} 4d^{0.001} 5s^{0.999}$	122.21
Rb_sv	9	$4s^{2} 4p^{6} 4d^{0.001} 5s^{0.999}$	220.215
Sr_sv	10	$4s^{2} 4p^{6} 4d^{0.001} 5s^{1.999}$	226.327
Y_sv	11	$4s^{2} 4p^{6} 4d^{2} 5s^{1}$	202.554
Zr_sv	12	$4s^{2} 4p^{6} 4d^{3} 5s^{1}$	230.037
Nb_pv	11	$4p^{6} 4d^{4} 5s^{1}$	207.263
Nb_sv	13	$4s^{2} 4p^{6} 4d^{4} 5s^{1}$	293.304
Mo	6	$4d^{5} 5s^{1}$	224.535
Mo_pv	12	$4p^{6} 4d^{5} 5s^{1}$	224.535
Mo_sv	14	$4s^{2} 4p^{6} 4d^{5} 5s^{1}$	236.514
Tc	7	$4d^{6} 5s^{1}$	228.636
Tc_pv	13	$4p^{6} 4d^{6} 5s^{1}$	263.345
Tc_sv	15	$4s^{2} 4p^{6} 4d^{6} 5s^{1}$	318.479
Ru	8	$4d^{7} 5s^{1}$	213.221
Ru_pv	14	$4p^{6} 4d^{7} 5s^{1}$	239.907
Ru_sv	16	$4s^{2} 4p^{6} 4d^{7} 5s^{1}$	318.687
Rh	9	$4d^{8} 5s^{1}$	228.926
Rh_pv	15	$4p^{6} 4d^{8} 5s^{1}$	247.321
Pd	10	$4d^{9} 5s^{1}$	250.832
Pd_pv	16	$4p^{6} 4d^{9} 5s^{1}$	250.832
Ag	11	$4d^{10} 5s^{1}$	249.752
Ag_pv	17	$4p^{6} 4d^{10} 5s^{1}$	297.68
Cd	12	$4d^{10} 5s^{2}$	274.265
In	3	$5s^{2} 5p^{1}$	96.062
In_d	13	$4d^{10} 5s^{2} 5p^{1}$	239.196
Sn	4	$5s^{2} 5p^{2}$	103.318
Sn_d	14	$4d^{10} 5s^{2} 5p^{2}$	241.107
Sb	5	$5s^{2} 5p^{3}$	172.301
Te	6	$5s^{2} 5p^{4}$	175.144
I	7	$5s^{2} 5p^{5}$	175.712
Xe	8	$5s^{2} 5p^{6}$	153.021
Cs_sv	9	$5s^{2} 5p^{6} 6s^{1}$	220.727
Ba_sv	10	$5s^{2} 5p^{6} 5d^{0.001} 6s^{1.999}$	186.981
La	11	$4f^{0.0001} 5s^{2} 5p^{6} 5d^{0.9999} 6s^{2}$	219.044
La_s	9	$4f^{0.0001} 5p^{6} 5d^{0.9999} 6s^{2}$	136.594
Ce	12	$4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}$	273.088
Ce_h	12	$4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}$	299.927
Hf	4	$5d^{3} 6s^{1}$	220.431
Hf_pv	10	$5p^{6} 5d^{3} 6s^{1}$	220.431
Hf_sv	12	$5s^{2} 5p^{6} 5d^{4}$	237.414
Ta	5	$5d^{4} 6s^{1}$	223.759
Ta_pv	11	$5p^{6} 5d^{4} 6s^{1}$	223.759
W	6	$5d^{5} 6s^{1}$	223.126
W_sv	14	$5s^{2} 5p^{6} 5d^{5} 6s^{1}$	223.126
Re	7	$5d^{6} 6s^{1}$	226.25
Re_pv	13	$5p^{6} 5d^{6} 6s^{1}$	226.25
Os	8	$5d^{7} 6s^{1}$	228.023
Os_pv	14	$5p^{6} 5d^{7} 6s^{1}$	228.023
Ir	9	$5d^{8} 6s^{1}$	210.837
Pt	10	$5d^{9} 6s^{1}$	230.228
Pt_pv	16	$5p^{6} 5d^{9} 6s^{1}$	294.53
Au	11	$5d^{10} 6s^{1}$	229.869
Hg	12	$5d^{10} 6s^{2}$	233.142
Tl	3	$6s^{2} 6p^{1}$	90.239
Tl_d	13	$5d^{10} 6s^{2} 6p^{1}$	237.001
Pb	4	$6s^{2} 6p^{2}$	98.039
Pb_d	14	$5d^{10} 6s^{2} 6p^{2}$	237.817
Bi	5	$6s^{2} 6p^{3}$	105.071
Bi_d	15	$5d^{10} 6s^{2} 6p^{3}$	242.856
Po	6	$6s^{2} 6p^{4}$	159.801
Po_d	16	$5d^{10} 6s^{2} 6p^{4}$	264.606
At	7	$6s^{2} 6p^{5}$	161.481
Rn	8	$6s^{2} 6p^{6}$	151.461
Fr_sv	9	$6s^{2} 6p^{6} 7s^{1}$	214.489
Ra_sv	10	$6s^{2} 6p^{6} 7s^{2}$	237.216
Ac	11	$5f^{0.0001} 6s^{2} 6p^{6} 6d^{0.9999} 7s^{2}$	170.048
Th	12	$5f^{1} 6s^{2} 6p^{6} 6d^{1} 7s^{2}$	247.389
Th_s	10	$5f^{1} 6p^{6} 6d^{1} 7s^{2}$	169.575
Pa	13	$5f^{1} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	252.31
Pa_s	11	$5f^{1} 6p^{6} 6d^{2} 7s^{2}$	193.642
U	14	$5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	252.603
U_s	14	$5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	209.218
Np	15	$5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	254.349
Np_s	15	$5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	213.932
Pu	16	$5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	254.436
Pu_s	16	$5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	211.493
Am	17	$5f^{5} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	255.953
Cm	18	$5f^{6} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	258.027

For calculations involving unoccupied states

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of PBE potentials
H	1	$1s^{1}$	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	$1s^{1}$	1000.0
H_h	1	$1s^{1}$	700.0
H_s	1	$1s^{1}$	200.0
He	2	$1s^{2}$	478.896
He_AE	2	$1s^{2}$	2135.871
Li	1	$2s^{1}$	140.0
Li_sv	3	$1s^{2} 2s^{1}$	499.034
Be	2	$2s^{1.99} 2p^{0.01}$	247.543
Be_sv	4	$1s^{2} 2s^{1.99} 2p^{0.01}$	308.768
B	3	$2s^{2} 2p^{1}$	318.614
B_h	3	$2s^{2} 2p^{1}$	700.0
B_s	3	$2s^{2} 2p^{1}$	269.245
C	4	$2s^{2} 2p^{2}$	400.0
C_h	4	$2s^{2} 2p^{2}$	741.689
C_s	4	$2s^{2} 2p^{2}$	273.911
N	5	$2s^{2} 2p^{3}$	400.0
N_h	5	$2s^{2} 2p^{3}$	755.582
N_s	5	$2s^{2} 2p^{3}$	279.692
O	6	$2s^{2} 2p^{4}$	400.0
O_h	6	$2s^{2} 2p^{4}$	765.519
O_s	6	$2s^{2} 2p^{4}$	282.853
F	7	$2s^{2} 2p^{5}$	400.0
F_h	7	$2s^{2} 2p^{5}$	772.626
F_s	7	$2s^{2} 2p^{5}$	289.837
Ne	8	$2s^{2} 2p^{6}$	343.606
Na	1	$3s^{1}$	101.968
Na_pv	7	$2p^{6} 3s^{1}$	259.561
Na_sv	9	$2s^{2} 2p^{6} 3s^{1}$	645.64
Mg	2	$3s^{2}$	200.0
Mg_pv	8	$2p^{6} 3s^{2}$	403.929
Mg_sv	10	$2s^{2} 2p^{6} 3s^{2}$	495.223
Al	3	$3s^{2} 3p^{1}$	240.3
Si	4	$3s^{2} 3p^{2}$	245.345
P	5	$3s^{2} 3p^{3}$	255.04
P_h	5	$3s^{2} 3p^{3}$	390.202
S	6	$3s^{2} 3p^{4}$	258.689
S_h	6	$3s^{2} 3p^{4}$	402.436
Cl	7	$3s^{2} 3p^{5}$	262.472
Cl_h	7	$3s^{2} 3p^{5}$	409.136
Ar	8	$3s^{2} 3p^{6}$	266.408
K_pv	7	$3p^{6} 4s^{1}$	116.731
K_sv	9	$3s^{2} 3p^{6} 4s^{1}$	259.264
Ca_pv	8	$3p^{6} 4s^{2}$	119.559
Ca_sv	10	$3s^{2} 3p^{6} 4s^{2}$	266.622
Sc	3	$3d^{2} 4s^{1}$	154.763
Sc_sv	11	$3s^{2} 3p^{6} 3d^{2} 4s^{1}$	222.66
Ti	4	$3d^{3} 4s^{1}$	178.33
Ti_pv	10	$3p^{6} 3d^{3} 4s^{1}$	222.335
Ti_sv	12	$3s^{2} 3p^{6} 3d^{3} 4s^{1}$	274.61
V	5	$3d^{4} 4s^{1}$	192.543
V_pv	11	$3p^{6} 3d^{4} 4s^{1}$	263.673
V_sv	13	$3s^{2} 3p^{6} 3d^{4} 4s^{1}$	263.673
Cr	6	$3d^{5} 4s^{1}$	227.08
Cr_pv	12	$3p^{6} 3d^{5} 4s^{1}$	265.681
Cr_sv	14	$3s^{2} 3p^{6} 3d^{5} 4s^{1}$	395.471
Mn	7	$3d^{6} 4s^{1}$	269.864
Mn_pv	13	$3p^{6} 3d^{6} 4s^{1}$	269.864
Mn_sv	15	$3s^{2} 3p^{6} 3d^{6} 4s^{1}$	387.187
Fe	8	$3d^{7} 4s^{1}$	267.882
Fe_pv	14	$3p^{6} 3d^{7} 4s^{1}$	293.238
Fe_sv	16	$3s^{2} 3p^{6} 3d^{7} 4s^{1}$	390.558
Co	9	$3d^{8} 4s^{1}$	267.968
Co_pv	15	$3p^{6} 3d^{8} 4s^{1}$	271.042
Co_sv	17	$3s^{2} 3p^{6} 3d^{8} 4s^{1}$	390.362
Ni	10	$3d^{9} 4s^{1}$	269.532
Ni_pv	16	$3p^{6} 3d^{9} 4s^{1}$	367.986
Cu	11	$3d^{10} 4s^{1}$	295.446
Cu_pv	17	$3p^{6} 3d^{10} 4s^{1}$	368.648
Zn	12	$3d^{10} 4s^{2}$	276.723
Ga	3	$4s^{2} 4p^{1}$	134.678
Ga_d	13	$3d^{10} 4s^{2} 4p^{1}$	282.691
Ga_h	13	$3d^{10} 4s^{2} 4p^{1}$	404.601
Ge	4	$4s^{2} 4p^{2}$	173.807
Ge_d	14	$3d^{10} 4s^{2} 4p^{2}$	310.294
Ge_h	14	$3d^{10} 4s^{2} 4p^{2}$	410.425
As	5	$4s^{2} 4p^{3}$	208.702
As_d	15	$3d^{10} 4s^{2} 4p^{3}$	288.651
Se	6	$4s^{2} 4p^{4}$	211.555
Br	7	$4s^{2} 4p^{5}$	216.285
Kr	8	$4s^{2} 4p^{6}$	185.331
Rb_pv	7	$4p^{6} 4d^{0.001} 5s^{0.999}$	121.882
Rb_sv	9	$4s^{2} 4p^{6} 4d^{0.001} 5s^{0.999}$	220.112
Sr_sv	10	$4s^{2} 4p^{6} 4d^{0.001} 5s^{1.999}$	229.353
Y_sv	11	$4s^{2} 4p^{6} 4d^{2} 5s^{1}$	202.626
Zr_sv	12	$4s^{2} 4p^{6} 4d^{3} 5s^{1}$	229.898
Nb_pv	11	$4p^{6} 4d^{4} 5s^{1}$	208.608
Nb_sv	13	$4s^{2} 4p^{6} 4d^{4} 5s^{1}$	293.235
Mo	6	$4d^{5} 5s^{1}$	224.584
Mo_pv	12	$4p^{6} 4d^{5} 5s^{1}$	224.584
Mo_sv	14	$4s^{2} 4p^{6} 4d^{5} 5s^{1}$	242.676
Tc	7	$4d^{6} 5s^{1}$	228.694
Tc_pv	13	$4p^{6} 4d^{6} 5s^{1}$	263.523
Tc_sv	15	$4s^{2} 4p^{6} 4d^{6} 5s^{1}$	318.703
Ru	8	$4d^{7} 5s^{1}$	213.271
Ru_pv	14	$4p^{6} 4d^{7} 5s^{1}$	240.049
Ru_sv	16	$4s^{2} 4p^{6} 4d^{7} 5s^{1}$	318.855
Rh	9	$4d^{8} 5s^{1}$	228.996
Rh_pv	15	$4p^{6} 4d^{8} 5s^{1}$	247.408
Pd	10	$4d^{9} 5s^{1}$	250.925
Pd_pv	16	$4p^{6} 4d^{9} 5s^{1}$	250.925
Ag	11	$4d^{10} 5s^{1}$	249.844
Ag_pv	17	$4p^{6} 4d^{10} 5s^{1}$	297.865
Cd	12	$4d^{10} 5s^{2}$	274.336
In	3	$5s^{2} 5p^{1}$	95.934
In_d	13	$4d^{10} 5s^{2} 5p^{1}$	239.211
Sn	4	$5s^{2} 5p^{2}$	103.236
Sn_d	14	$4d^{10} 5s^{2} 5p^{2}$	241.083
Sb	5	$5s^{2} 5p^{3}$	172.069
Te	6	$5s^{2} 5p^{4}$	174.982
I	7	$5s^{2} 5p^{5}$	175.647
Xe	8	$5s^{2} 5p^{6}$	153.118
Cs_sv	9	$5s^{2} 5p^{6} 6s^{1}$	220.318
Ba_sv	10	$5s^{2} 5p^{6} 5d^{0.01} 6s^{1.99}$	187.181
La	11	$4f^{0.0001} 5s^{2} 5p^{6} 5d^{0.9999} 6s^{2}$	219.292
La_s	9	$5p^{6} 5d^{1} 6s^{2}$	136.53
Ce	12	$4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}$	273.042
Ce_3	11	$5s^{2} 5p^{6} 5d^{1} 6s^{2}$	176.506
Ce_h	12	$4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}$	299.9
Pr	13	$4f^{2.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	337.25
Pr_3	11	$5s^{2} 5p^{6} 5d^{1} 6s^{2}$	181.719
Pr_h	13	$4f^{2.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	400.742
Nd	14	$4f^{3.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	338.34
Nd_3	11	$5s^{2} 5p^{6} 5d^{1} 6s^{2}$	182.619
Nd_h	14	$4f^{3.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	402.016
Pm	15	$4f^{4.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	340.358
Pm_3	11	$5s^{2} 5p^{6} 5d^{1} 6s^{2}$	176.959
Pm_h	15	$4f^{4.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	404.406
Sm	16	$4f^{5.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	341.177
Sm_3	11	$5s^{2} 5p^{6} 5d^{1} 6s^{2}$	177.087
Sm_h	16	$4f^{5.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	405.382
Eu	17	$4f^{6.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	344.705
Eu_2	8	$5p^{6} 6s^{2}$	99.328
Eu_3	9	$5p^{6} 5d^{1} 6s^{2}$	129.057
Eu_h	17	$4f^{6.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	403.212
Gd	18	$4f^{7.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	342.859
Gd_3	9	$5p^{6} 5d^{1} 6s^{2}$	154.332
Gd_h	18	$4f^{7.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	407.403
Tb	19	$4f^{8.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	340.855
Tb_3	9	$5p^{6} 5d^{1} 6s^{2}$	155.613
Tb_h	19	$4f^{8.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	405.043
Dy	20	$4f^{9.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	341.547
Dy_3	9	$5p^{6} 5d^{1} 6s^{2}$	155.713
Dy_h	20	$4f^{9.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	405.886
Ho	21	$4f^{10.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	343.845
Ho_3	9	$5p^{6} 5d^{1} 6s^{2}$	154.137
Ho_h	21	$4f^{10.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	415.91
Er	22	$4f^{11.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	346.295
Er_2	8	$5p^{6} 6s^{2}$	119.75
Er_3	9	$5p^{6} 5d^{1} 6s^{2}$	155.037
Er_h	22	$4f^{11.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	429.583
Tm	23	$4f^{12.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	344.206
Tm_3	9	$5p^{6} 5d^{1} 6s^{2}$	149.221
Tm_h	23	$4f^{12.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	419.812
Yb	24	$4f^{13.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	344.312
Yb_2	8	$5p^{6} 6s^{2}$	112.578
Yb_3	9	$5p^{6} 5d^{1} 6s^{2}$	188.359
Yb_h	24	$4f^{13.5} 5s^{2} 5p^{6} 5d^{0.5} 6s^{2}$	409.285
Lu	25	$4f^{14} 5s^{2} 5p^{6} 5d^{1} 6s^{2}$	255.695
Lu_3	9	$5p^{6} 5d^{1} 6s^{2}$	154.992
Hf	4	$5d^{3} 6s^{1}$	220.334
Hf_pv	10	$5p^{6} 5d^{3} 6s^{1}$	220.334
Hf_sv	12	$5s^{2} 5p^{6} 5d^{4}$	237.444
Ta	5	$5d^{4} 6s^{1}$	223.667
Ta_pv	11	$5p^{6} 5d^{4} 6s^{1}$	223.667
W	6	$5d^{5} 6s^{1}$	223.057
W_sv	14	$5s^{2} 5p^{6} 5d^{5} 6s^{1}$	223.057
Re	7	$5d^{6} 6s^{1}$	226.216
Re_pv	13	$5p^{6} 5d^{6} 6s^{1}$	226.216
Os	8	$5d^{7} 6s^{1}$	228.022
Os_pv	14	$5p^{6} 5d^{7} 6s^{1}$	228.022
Ir	9	$5d^{8} 6s^{1}$	210.864
Pt	10	$5d^{9} 6s^{1}$	230.283
Pt_pv	16	$5p^{6} 5d^{9} 6s^{1}$	294.607
Au	11	$5d^{10} 6s^{1}$	229.943
Hg	12	$5d^{10} 6s^{2}$	233.204
Tl	3	$6s^{2} 6p^{1}$	90.14
Tl_d	13	$5d^{10} 6s^{2} 6p^{1}$	237.053
Pb	4	$6s^{2} 6p^{2}$	97.973
Pb_d	14	$5d^{10} 6s^{2} 6p^{2}$	237.835
Bi	5	$6s^{2} 6p^{3}$	105.037
Bi_d	15	$5d^{10} 6s^{2} 6p^{3}$	242.839
Po	6	$6s^{2} 6p^{4}$	159.707
Po_d	16	$5d^{10} 6s^{2} 6p^{4}$	264.565
At	7	$6s^{2} 6p^{5}$	161.43
Rn	8	$6s^{2} 6p^{6}$	151.497
Fr_sv	9	$6s^{2} 6p^{6} 7s^{1}$	214.54
Ra_sv	10	$6s^{2} 6p^{6} 7s^{2}$	237.367
Ac	11	$6s^{2} 6p^{6} 6d^{1} 7s^{2}$	172.351
Th	12	$5f^{1} 6s^{2} 6p^{6} 6d^{1} 7s^{2}$	247.306
Th_s	10	$5f^{1} 6p^{6} 6d^{1} 7s^{2}$	169.363
Pa	13	$5f^{1} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	252.193
Pa_s	11	$5f^{1} 6p^{6} 6d^{2} 7s^{2}$	193.466
U	14	$5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	252.502
U_s	14	$5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	209.23
Np	15	$5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	254.26
Np_s	15	$5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	207.713
Pu	16	$5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	254.353
Pu_s	16	$5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	207.83
Am	17	$5f^{5} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	255.875
Cm	18	$5f^{6} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	257.953
Cf	20	$5f^{8} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	414.614

Potential name	Number of valence electrons	Valence electron configuration	ENAMX [eV]
List of LDA potentials
H	1	$1s^{1}$	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	$1s^{1}$	1000.0
H_h	1	$1s^{1}$	700.0
H_s	1	$1s^{1}$	200.0
He	2	$1s^{2}$	477.779
Li	1	$2s^{1}$	140.0
Li_sv	3	$1s^{2} 2s^{1}$	498.387
Be	2	$2s^{1.9999} 2p^{0.001}$	247.951
Be_sv	4	$1s^{2} 2s^{1.9999} 2p^{0.001}$	308.45
B	3	$2s^{2} 2p^{1}$	318.762
B_h	3	$2s^{2} 2p^{1}$	700.0
B_s	3	$2s^{2} 2p^{1}$	269.251
C	4	$2s^{2} 2p^{2}$	400.0
C_h	4	$2s^{2} 2p^{2}$	742.464
C_s	4	$2s^{2} 2p^{2}$	273.704
N	5	$2s^{2} 2p^{3}$	400.0
N_h	5	$2s^{2} 2p^{3}$	755.833
N_s	5	$2s^{2} 2p^{3}$	279.424
O	6	$2s^{2} 2p^{4}$	400.0
O_h	6	$2s^{2} 2p^{4}$	765.442
O_s	6	$2s^{2} 2p^{4}$	282.604
F	7	$2s^{2} 2p^{5}$	400.0
F_h	7	$2s^{2} 2p^{5}$	772.351
F_s	7	$2s^{2} 2p^{5}$	289.647
Ne	8	$2s^{2} 2p^{6}$	343.403
Na	1	$3s^{1}$	101.956
Na_pv	7	$2p^{6} 3s^{1}$	259.494
Na_sv	9	$2s^{2} 2p^{6} 3s^{1}$	644.874
Mg	2	$3s^{1.999} 3p^{0.001}$	200.0
Mg_pv	8	$2p^{6} 3s^{2}$	403.538
Mg_sv	10	$2s^{2} 2p^{6} 3s^{2}$	473.54
Al	3	$3s^{2} 3p^{1}$	240.957
Si	4	$3s^{2} 3p^{2}$	245.704
P	5	$3s^{2} 3p^{3}$	255.155
P_h	5	$3s^{2} 3p^{3}$	390.903
S	6	$3s^{2} 3p^{4}$	258.602
S_h	6	$3s^{2} 3p^{4}$	402.84
Cl	7	$3s^{2} 3p^{5}$	262.25
Cl_h	7	$3s^{2} 3p^{5}$	409.272
Ar	8	$3s^{2} 3p^{6}$	266.101
K_pv	7	$3p^{6} 4s^{1}$	116.596
K_sv	9	$3s^{2} 3p^{6} 4s^{1}$	259.279
Ca_pv	8	$3p^{6} 4s^{2}$	119.552
Ca_sv	10	$3s^{2} 3p^{6} 4s^{2}$	266.727
Sc	3	$3d^{2} 4s^{1}$	155.006
Sc_sv	11	$3s^{2} 3p^{6} 3d^{2} 4s^{1}$	222.7
Ti	4	$3d^{3} 4s^{1}$	178.52
Ti_pv	10	$3p^{6} 3d^{3} 4s^{1}$	222.435
Ti_sv	12	$3s^{2} 3p^{6} 3d^{3} 4s^{1}$	274.719
V	5	$3d^{4} 4s^{1}$	192.706
V_pv	11	$3p^{6} 3d^{4} 4s^{1}$	263.722
V_sv	13	$3s^{2} 3p^{6} 3d^{4} 4s^{1}$	263.722
Cr	6	$3d^{5} 4s^{1}$	227.202
Cr_pv	12	$3p^{6} 3d^{5} 4s^{1}$	265.753
Cr_sv	14	$3s^{2} 3p^{6} 3d^{5} 4s^{1}$	395.443
Mn	7	$3d^{6} 4s^{1}$	269.944
Mn_pv	13	$3p^{6} 3d^{6} 4s^{1}$	269.944
Mn_sv	15	$3s^{2} 3p^{6} 3d^{6} 4s^{1}$	387.112
Fe	8	$3d^{7} 4s^{1}$	267.969
Fe_pv	14	$3p^{6} 3d^{7} 4s^{1}$	293.303
Fe_sv	16	$3s^{2} 3p^{6} 3d^{7} 4s^{1}$	390.513
Co	9	$3d^{8} 4s^{1}$	268.056
Co_pv	15	$3p^{6} 3d^{8} 4s^{1}$	270.871
Co_sv	17	$3s^{2} 3p^{6} 3d^{8} 4s^{1}$	390.343
Ni	10	$3d^{9} 4s^{1}$	269.618
Ni_pv	16	$3p^{6} 3d^{9} 4s^{1}$	367.726
Cu	11	$3d^{10} 4s^{1}$	295.521
Cu_pv	17	$3p^{6} 3d^{10} 4s^{1}$	368.406
Zn	12	$3d^{10} 4s^{2}$	276.847
Ga	3	$4s^{2} 4p^{1}$	134.8
Ga_d	13	$3d^{10} 4s^{2} 4p^{1}$	282.829
Ga_h	13	$3d^{10} 4s^{2} 4p^{1}$	404.723
Ge	4	$4s^{2} 4p^{2}$	173.969
Ge_d	14	$3d^{10} 4s^{2} 4p^{2}$	310.448
Ge_h	14	$3d^{10} 4s^{2} 4p^{2}$	410.604
As	5	$4s^{2} 4p^{3}$	208.87
As_d	15	$3d^{10} 4s^{2} 4p^{3}$	288.762
Se	6	$4s^{2} 4p^{4}$	211.602
Br	7	$4s^{2} 4p^{5}$	216.224
Kr	8	$4s^{2} 4p^{6}$	185.392
Rb_pv	7	$4p^{6} 4d^{0.001} 5s^{0.999}$	122.21
Rb_sv	9	$4s^{2} 4p^{6} 4d^{0.001} 5s^{0.999}$	220.215
Sr_sv	10	$4s^{2} 4p^{6} 4d^{0.001} 5s^{1.999}$	226.327
Y_sv	11	$4s^{2} 4p^{6} 4d^{2} 5s^{1}$	202.554
Zr_sv	12	$4s^{2} 4p^{6} 4d^{3} 5s^{1}$	230.037
Nb_pv	11	$4p^{6} 4d^{4} 5s^{1}$	207.263
Nb_sv	13	$4s^{2} 4p^{6} 4d^{4} 5s^{1}$	293.304
Mo	6	$4d^{5} 5s^{1}$	224.535
Mo_pv	12	$4p^{6} 4d^{5} 5s^{1}$	224.535
Mo_sv	14	$4s^{2} 4p^{6} 4d^{5} 5s^{1}$	236.514
Tc	7	$4d^{6} 5s^{1}$	228.636
Tc_pv	13	$4p^{6} 4d^{6} 5s^{1}$	263.345
Tc_sv	15	$4s^{2} 4p^{6} 4d^{6} 5s^{1}$	318.479
Ru	8	$4d^{7} 5s^{1}$	213.221
Ru_pv	14	$4p^{6} 4d^{7} 5s^{1}$	239.907
Ru_sv	16	$4s^{2} 4p^{6} 4d^{7} 5s^{1}$	318.687
Rh	9	$4d^{8} 5s^{1}$	228.926
Rh_pv	15	$4p^{6} 4d^{8} 5s^{1}$	247.321
Pd	10	$4d^{9} 5s^{1}$	250.832
Pd_pv	16	$4p^{6} 4d^{9} 5s^{1}$	250.832
Ag	11	$4d^{10} 5s^{1}$	249.752
Ag_pv	17	$4p^{6} 4d^{10} 5s^{1}$	297.68
Cd	12	$4d^{10} 5s^{2}$	274.265
In	3	$5s^{2} 5p^{1}$	96.062
In_d	13	$4d^{10} 5s^{2} 5p^{1}$	239.196
Sn	4	$5s^{2} 5p^{2}$	103.318
Sn_d	14	$4d^{10} 5s^{2} 5p^{2}$	241.107
Sb	5	$5s^{2} 5p^{3}$	172.301
Te	6	$5s^{2} 5p^{4}$	175.144
I	7	$5s^{2} 5p^{5}$	175.712
Xe	8	$5s^{2} 5p^{6}$	153.021
Cs_sv	9	$5s^{2} 5p^{6} 6s^{1}$	220.727
Ba_sv	10	$5s^{2} 5p^{6} 5d^{0.001} 6s^{1.999}$	186.981
La	11	$4f^{0.0001} 5s^{2} 5p^{6} 5d^{0.9999} 6s^{2}$	219.044
La_s	9	$4f^{0.0001} 5p^{6} 5d^{0.9999} 6s^{2}$	136.594
Ce	12	$4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}$	273.088
Ce_h	12	$4f^{1} 5s^{2} 5p^{6} 5d^{1} 6s^{2}$	299.927
Hf	4	$5d^{3} 6s^{1}$	220.431
Hf_pv	10	$5p^{6} 5d^{3} 6s^{1}$	220.431
Hf_sv	12	$5s^{2} 5p^{6} 5d^{4}$	237.414
Ta	5	$5d^{4} 6s^{1}$	223.759
Ta_pv	11	$5p^{6} 5d^{4} 6s^{1}$	223.759
W	6	$5d^{5} 6s^{1}$	223.126
W_sv	14	$5s^{2} 5p^{6} 5d^{5} 6s^{1}$	223.126
Re	7	$5d^{6} 6s^{1}$	226.25
Re_pv	13	$5p^{6} 5d^{6} 6s^{1}$	226.25
Os	8	$5d^{7} 6s^{1}$	228.023
Os_pv	14	$5p^{6} 5d^{7} 6s^{1}$	228.023
Ir	9	$5d^{8} 6s^{1}$	210.837
Pt	10	$5d^{9} 6s^{1}$	230.228
Pt_pv	16	$5p^{6} 5d^{9} 6s^{1}$	294.53
Au	11	$5d^{10} 6s^{1}$	229.869
Hg	12	$5d^{10} 6s^{2}$	233.142
Tl	3	$6s^{2} 6p^{1}$	90.239
Tl_d	13	$5d^{10} 6s^{2} 6p^{1}$	237.001
Pb	4	$6s^{2} 6p^{2}$	98.039
Pb_d	14	$5d^{10} 6s^{2} 6p^{2}$	237.817
Bi	5	$6s^{2} 6p^{3}$	105.071
Bi_d	15	$5d^{10} 6s^{2} 6p^{3}$	242.856
Po	6	$6s^{2} 6p^{4}$	159.801
Po_d	16	$5d^{10} 6s^{2} 6p^{4}$	264.606
At	7	$6s^{2} 6p^{5}$	161.481
Rn	8	$6s^{2} 6p^{6}$	151.461
Fr_sv	9	$6s^{2} 6p^{6} 7s^{1}$	214.489
Ra_sv	10	$6s^{2} 6p^{6} 7s^{2}$	237.216
Ac	11	$5f^{0.0001} 6s^{2} 6p^{6} 6d^{0.9999} 7s^{2}$	170.048
Th	12	$5f^{1} 6s^{2} 6p^{6} 6d^{1} 7s^{2}$	247.389
Th_s	10	$5f^{1} 6p^{6} 6d^{1} 7s^{2}$	169.575
Pa	13	$5f^{1} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	252.31
Pa_s	11	$5f^{1} 6p^{6} 6d^{2} 7s^{2}$	193.642
U	14	$5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	252.603
U_s	14	$5f^{2} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	209.218
Np	15	$5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	254.349
Np_s	15	$5f^{3} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	213.932
Pu	16	$5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	254.436
Pu_s	16	$5f^{4} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	211.493
Am	17	$5f^{5} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	255.953
Cm	18	$5f^{6} 6s^{2} 6p^{6} 6d^{2} 7s^{2}$	258.027

potpaw.54

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

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

For calculations involving mainly occupied states

List of PBE potentials

List of LDA potentials

For calculations involving unoccupied states

List of PBE potentials.

List of LDA potentials.

potpaw.52

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

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

For calculations involving mainly occupied states

List of PBE potentials

List of LDA potentials

For calculations involving unoccupied states

List of PBE potentials.

List of LDA potentials.

LDA (2010), PW91 (2006) and PBE (2010) PAW potentials

The LDA, PW91 and PBE PAW datasets (snapshot: 05-05-2010, 19-09-2006 and 06-05-2010, respectively). These files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. METAGGA).

For calculations involving mainly occupied states

List of PBE potentials

List of PW91 potentials

List of LDA potentials

For calculations involving unoccupied states

List of PBE potentials.

List of LDA potentials.

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 PW91 potentials.

List of LDA potentials

Related tags and sections

Category:Pseudopotentials, POTCAR, Theory:Pseudopotential_basics, Projector-augmented-wave_formalism, Construction:Choosing_pseudopotentials

References

[kresse:prb:99-1] I. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).

[bloechl:prb:94b-2] P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).

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