Available PAW potentials

PAW potentials for all elements in the periodic table are available. With the exception of the 1st row elements, all PAW potentials were generated to work reliably and accurately at an energy cutoff of roughly 250 eV (the default energy cutoff is read as ENMAX in the POTCAR file). The distributed PAW potentials have been generated by G. Kresse following the recipes discussed in , whereas the PAW method has been first suggested and used by Peter Blöchl . If you use any of the supplied PAW potentials you should include these two references.

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 pseudopotentials, and 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 somewhat larger. If such a high precision is not required, the older US-PP can be used. In practice, however, the increase in the basis set size will be usually small, since the energy cutoffs have not changed appreciably for C, N and O, so that calculations for model structures that include any of these elements are not more expensive with PAW than with US-PP.

For some elements several PAW versions exist. The standard version has generally no extension. An extension _h implies that the potential is harder than the standard potential and hence requires a greater energy cutoff. The extension _s means that the potential is softer than the standard version. The extensions _pv and _sv imply that the $p$ and $s$ semi-core states are treated as valence states (i.e. for V_pv the $3p$ states are treated as valence states, and for V_sv the $3s$ and $3p$ states are treated as valence states). PAW files with an extension _d, treat the $d$ semi core states as valence states (for Ga_d the $3d$ states are treated as valence states).

In the following we will present the available PAW potentials. All distributed potentials have been tested using standard DFT-"benchmark" runs (see the data_base file in the released tar files). We strongly recommend to use the potentials only in VASP.5.4 or higher.

Recommended potentials are always reported in bold face.

The corresponding distribution directory of the potential is created by adding underscores between the elemental name and the extensions "_", e.g Li sv becomes Li_sv. All reported potentials are for PBE calculations. The reported cutoffs might differ slightly for LDA potentials.

Recommended potentials for DFT calculations

The following table lists the standard PAW potentials for VASP.

Important Note: If dimers with short bonds are present in the compound (O₂, CO, N₂, F₂, P₂, S₂, Cl₂), we recommend to use the _h potentials. Specifically, C_h, O_h, N_h, F_h, P_h, S_h, Cl_h.

Element (and appendix)	default cutoff ENMAX (eV)	valency
H	250	1
H_AE	1000	1
H_h	700	1
H_s	200	1
He	479	2
Li	140	1
Li_sv	499	3
Be	248	2
Be_sv	309	4
B	319	3
B_h	700	3
B_s	269	3
C	400	4
C_h	700	4
C_s	274	4
N	400	5
N_h	700	5
N_s	280	5
O	400	6
O_h	700	6
O_s	283	6
F	400	7
F_h	700	7
F_s	290	7
Ne	344	8
Na	102	1
Na_pv	260	7
Na_sv	646	9
Mg	126	2
Mg_pv	404	8
Mg_sv	495	10
Al	240	3
Si	245	4
P	255	5
P_h	390	5
S	259	6
S_h	402	6
Cl	262	7
Cl_h	409	7
Ar	266	8
K_pv	117	7
K_sv	259	9
Ca_pv	120	8
Ca_sv	267	10
Sc	155	3
Sc_sv	223	11
Ti	178	4
Ti_pv	222	10
Ti_sv	275	12
V	193	5
V_pv	264	11
V_sv	264	13
Cr	227	6
Cr_pv	266	12
Cr_sv	395	14
Mn	270	7
Mn_pv	270	13
Mn_sv	387	15
Fe	268	8
Fe_pv	293	14
Fe_sv	391	16
Co	268	9
Co_pv	271	15
Co_sv	390	17
Ni	270	10
Ni_pv	368	16
Cu	295	11
Cu_pv	369	17
Zn	277	12
Ga	135	3
Ga_d	283	13
Ga_h	405	13
Ge	174	4
Ge_d	310	14
Ge_h	410	14
As	209	5
As_d	289	15
Se	212	6
Br	216	7
Kr	185	8
Rb_pv	122	7
Rb_sv	220	9
Sr_sv	229	10
Y_sv	203	11
Zr_sv	230	12
Nb_pv	209	11
Nb_sv	293	13
Mo	225	6
Mo_pv	225	12
Mo_sv	243	14
Tc	229	7
Tc_pv	264	13
Tc_sv	319	15
Ru	213	8
Ru_pv	240	14
Ru_sv	319	16
Rh	229	9
Rh_pv	247	15
Pd	251	10
Pd_pv	251	16
Ag	250	11
Ag_pv	298	17
Cd	274	12
In	96	3
In_d	239	13
Sn	103	4
Sn_d	241	14
Sb	172	5
Te	175	6
I	176	7
Xe	153	8
Cs_sv	220	9
Ba_sv	187	10
La	219	11
La_s	137	9
Ce	273	12
Ce_h	300	12
Ce_3	177	11
Pr	273	13
Pr_3	182	11
Nd	253	14
Nd_3	183	11
Pm	259	15
Pm_3	177	11
Sm	258	16
Sm_3	177	11
Eu	250	17
Eu_2	99	8
Eu_3	129	9
Gd	256	18
Gd_3	154	9
Tb	265	19
Tb_3	156	9
Dy	255	20
Dy_3	156	9
Ho	257	21
Ho_3	154	9
Er_2	120	8
Er_3	155	9
Er	298	22
Tm	257	23
Tm_3	149	9
Yb	253	24
Yb_2	113	8
Lu	256	25
Lu_3	155	9
Hf	220	4
Hf_pv	220	10
Hf_sv	237	12
Ta	224	5
Ta_pv	224	11
W	223	6
W_pv	223	12
Re	226	7
Re_pv	226	13
Os	228	8
Os_pv	228	14
Ir	211	9
Pt	230	10
Pt_pv	295	16
Au	230	11
Hg	233	12
Tl	90	3
Tl_d	237	13
Pb	98	4
Pb_d	238	14
Bi	105	5
Bi_d	243	15
Po	160	6
Po_d	265	16
At	161	7
At_d	266	17
Rn	152	8
Fr_sv	215	9
Ra_sv	237	10
Ac	172	11
Th	247	12
Th_s	169	10
Pa	252	13
Pa_s	193	11
U	253	14
U_s	209	14
Np	254	15
Np_s	208	15
Pu	254	16
Pu_s	208	16
Am	256	17
Cm	258	18

Hydrogen like potentials are supplied for a valency between 0.25 and 1.75 as listed in the table below:

Element (and appendix)	default cutoff ENMAX (eV)	valency
H .25	250	0.2500
H .33	250	0.3300
H .42	250	0.4200
H .5	250	0.5000
H .58	250	0.5800
H .66	250	0.6600
H .75	250	0.7500
H 1.25	250	1.2500
H 1.33	250	1.3300
H 1.5	250	1.5000
H 1.66	250	1.6600
H 1.75	250	1.7500

Recommended potentials for GW/RPA calculations

The available GW potentials are listed in the Table below. As documented in the data_base file released with the PAW potentials, for density functional calculations, the GW potentials yield virtually identical results as the standard potentials, and it is safe to assume that one can use the GW potentials instead of standard LDA/GGA potentials for groundstate calculations without deteriorating the results. In fact, we believe the GW potentials are generally at least as good as the DFT standard potentials, but might be much better for excited state properties.

In general, the GW potentials yield much better scattering properties at high energies well above the Fermi-level (typically up to 10-20 Ry above the vacuum level). This is believed to be important for GW and RPA calculations.

Important Note: If dimers with short bonds are present in the compound (O₂, CO, N₂, F₂, P₂, S₂, Cl₂), we recommend to use the _h potentials. Specifically, C_GW_h, O_GW_h, N_GW_h, F_GW_h.

Element (and appendix)	default cutoff ENMAX (eV)	valency
H_GW	300	1
H_h_GW	700	1
He_GW	405	2
Li_sv_GW	434	3
Li_GW	112	1
Li_AE_GW	434	3
Be_sv_GW	537	4
Be_GW	248	2
B_GW	319	3
C_GW	414	4
C_GW_new	414	4
C_h_GW	741	4
N_GW	421	5
N_GW_new	421	5
N_h_GW	755	5
N_s_GW	296	5
O_GW	415	6
O_GW_new	434	6
O_h_GW	765	6
O_s_GW	335	6
F_GW	488	7
F_GW_new	488	7
F_h_GW	848	7
Ne_GW	432	8
Ne_s_GW	318	8
Na_sv_GW	372	9
Mg_sv_GW	430	10
Mg_GW	126	2
Mg_pv_GW	404	8
Al_GW	240	3
Al_sv_GW	411	11
Si_GW	245	4
Si_GW_new	245	4
Si_sv_GW	548	12
P_GW	255	5
S_GW	259	6
Cl_GW	262	7
Ar_GW	290	8
K_sv_GW	249	9
Ca_sv_GW	281	10
Sc_sv_GW	378	11
Ti_sv_GW	383	12
V_sv_GW	382	13
Cr_sv_GW	384	14
Mn_sv_GW	384	15
Mn_GW	278	7
Fe_sv_GW	387	16
Fe_GW	321	8
Co_sv_GW	387	17
Co_GW	323	9
Ni_sv_GW	389	18
Ni_GW	357	10
Cu_sv_GW	467	19
Cu_GW	417	11
Zn_sv_GW	401	20
Zn_GW	328	12
Ga_d_GW	404	13
Ga_GW	135	3
Ga_sv_GW	404	21
Ge_d_GW	375	14
Ge_sv_GW	410	22
Ge_GW	174	4
As_GW	209	5
As_sv_GW	415	23
Se_GW	212	6
Se_sv_GW	469	24
Br_GW	216	7
Br_sv_GW	475	25
Kr_GW	252	8
Rb_sv_GW	221	9
Sr_sv_GW	225	10
Y_sv_GW	339	11
Zr_sv_GW	346	12
Nb_sv_GW	353	13
Mo_sv_GW	344	14
Tc_sv_GW	351	15
Ru_sv_GW	348	16
Rh_sv_GW	351	17
Rh_GW	247	9
Pd_sv_GW	356	18
Pd_GW	251	10
Ag_sv_GW	354	19
Ag_GW	250	11
Cd_sv_GW	361	20
Cd_GW	254	12
In_d_GW	279	13
In_sv_GW	366	21
Sn_d_GW	260	14
Sn_sv_GW	368	22
Sb_d_GW	263	15
Sb_sv_GW	372	23
Sb_GW	172	5
Te_GW	175	6
Te_sv_GW	376	24
I_GW	176	7
I_sv_GW	381	25
Xe_GW	180	8
Xe_sv_GW	400	26
Cs_sv_GW	198	9
Ba_sv_GW	238	10
La_GW	313	11
Ce_GW	305	12
Hf_sv_GW	283	12
Ta_sv_GW	286	13
W_sv_GW	317	14
Re_sv_GW	317	15
Os_sv_GW	320	16
Ir_sv_GW	320	17
Pt_sv_GW	324	18
Pt_GW	249	10
Au_sv_GW	306	19
Au_GW	248	11
Hg_sv_GW	312	20
Tl_d_GW	237	15
Tl sv GW	316	21
Pb_d_GW	238	16
Pb_sv_GW	317	22
Bi_d_GW	261	17
Bi_GW	147	5
Bi_sv_GW	323	23
Po_d_GW	267	18
Po_sv_GW	326	24
At_d_GW	266	17
At_sv_GW	328	25
Rn_d_GW	268	18
Rn_sv_GW	331	26

Further recommendations for the potentials

In the following we further explanation the potentials for very important element groups.

1st row elements

Element (and appendix)	default cutoff ENMAX (eV)
B	319	3
B_h	700	3
B_s	269	3
C	400	4
C_h	700	4
C_s	274	4
N	400	5
N_h	700	5
N_s	280	5
O	400	6
O_h	700	6
O_s	283	6
F	400	7
F_h	700	7
F_s	290	7
Ne	344	8

For the 1st row elements three PAW versions exist. For most purposes the standard versions should be used. They yield reliable results for cutoffs between 325 and 400 eV, where 370-400 eV are required to accurately predict vibrational properties, but binding geometries and energy differences are well reproduced at 325 eV. The typical bond length errors for first row dimers (N₂, CO, O₂) are about 1% (compared to more accurate DFT calculations, not experiment). The hard pseudopotentials _h give results that are essentially identical to the best DFT calculations presently available (FLAPW, or Gaussian with huge basis sets). The soft potentials are optimised to work around 250-280 eV. They yield very reliable description for most oxides, such as V_xO_y, TiO₂, CeO₂, but fail to describe some structural details in zeolites (i.e. cell parameters, and volume).

For HF and hybrid tpye calculations, we strictly recommend the use of the standard, standard GW, or of the hard potentials. For instance, the O_s potential can cause unacceptably large error even in transition metal oxides, even though the potential works reliable at the PBE level.

Alkali and alkali-earth elements (simple metals)

For Li (and Be), a standard potential and a potential that treats the 1s shell as valence states are available (Li_sv, Be_sv). For many applications one should use the _sv potential since their transferability is much improved compared to the standard potentials.

For the other alkali and alkali-earth elements the semi-core s and p states should be treated as valence states as well. For lighter elements (Na-Ca) it is usually sufficient to treat the the 2p and 3p states, respectively, as valence states (_pv), whereas for Rb-Sr the 4s, 4p and 5s, 5p states, respectively, must be treated as valence states (_sv). The standard potentials are listed below (default energy cutoffs are specified as well but might vary from one release to the other):

Element (and appendix)	default cutoff ENMAX (eV)	valency
H	250	1
H_h	700	1
Li	140	1
Li_sv	499	3
Na	102	1
Na_pv	260	7
Na_sv	646	9
K_pv	117	7
K_sv	259	9
Rb_pv	122	7
Rb_sv	220	9
Cs_sv	220	9
Be	248	2
Be_sv	309	4
Mg	126	2
Mg_pv	404	8
Mg_sv	495	10
Ca_pv	120	8
Ca_sv	267	10
Sr_sv	229	10
Ba_sv	187	10

Contrary to the common believe, these elements are exceedingly difficult to pseudize in particular in combination with strongly electronegative elements (F) errors can be larger then usual. The present potentials are very precise, and should offer a very reliable description. For X_pv potentials the semicore p states are treated as valence (2p in Na and Mg, 3p in K and Ca etc.). For X_sv potentials, the semicore s states are treated as valence (1s in Li and Be, 2s in Na etc.)

d-elements

The same applies to d-elements as for the alkali and earth-alkali metals: the semi-core p states and possibly the semi-core s states should be treated as valence states. In most cases, however, reliable results can be obtained even if the semi core states are kept frozen. As a rule of thumb the p states should be treated as valence states, if their eigenenergy $\epsilon$ lies above 3 Ry.

Element (and appendix)	default cutoff ENMAX (eV)	valency
Sc	155	3
Sc_sv	223	11
Fe	268	8
Fe_pv	293	14
Fe_sv	391	16
Y_sv	203	11
Ru	213	8
Ru_pv	240	14
Ru_sv	319	16
Os	228	8
Os_pv	228	14
Ti	178	4
Ti_pv	222	10
Ti_sv	275	12
Co	268	9
Co_pv	271	15
Co_sv	390	17
Zr_sv	230	12
Rh	229	9
Rh_pv	247	15
Hf	220	4
Hf_pv	220	10
Ir	211	9
V	193	5
V_pv	264	11
V_sv	264	13
Ni	270	10
Ni_pv	368	16
Nb_pv	209	11
Nb_sv	293	13
Pd	251	10
Pd_pv	251	16
Ta	224	5
Ta_pv	224	11
Pt	230	10
Pt_pv	295	16
Cr	227	6
Cr_pv	266	12
Cr_sv	395	14
Cu	295	11
Cu_pv	369	17
Mo	225	6
Mo_pv	225	12
Mo_sv	243	14
Ag	250	11
Ag_pv	298	17
W	223	6
W_pv	223	12
Au	230	11
Mn	270	7
Mn_pv	270	13
Mn_sv	387	15
Zn	277	12
Tc	229	7
Tc_pv	264	13
Tc_sv	319	15
Cd	274	12
Re	226	7
Re_pv	226	13
Hg	233	12

For X_pv potentials, the semi core p states are treated as valence, whereas for X_sv pseudopotentials, the semi core s states are treated as valence. X_pv potentials are required for early transition metals, but one can freeze the semi-core p states for late transition metals (in particular noble metals).

When to switch from X_pv potentials to the X potentials depends on the required accuracy and the row for the 3d elements, even the Ti, V and Cr potentials give reasonable results, but should be used with uttermost care. 4d elements are most problematic, and I advice to use the X_pv potentials up to Tc_pv. For 5d elements the 5p states are rather strongly localized (below 3 Ry), since the 4f shell becomes filled. One can use the standard potentials starting from Hf, but we recommend to perform test calculations. For some elements, X_sv potential are available (e.g. Nb_sv, Mo_sv, Hf_sv). These potential usually have very similar cutoffs as the _pv potentials, and can be used as well. For HF type and hybrid functional calculations, we strongly recommend the use of the _sv and _pv potentials whenever possible.

p-elements including first row

Element (and appendix)	default cutoff ENMAX (eV)	valency
B_h	700	3
B	319	3
B_s	269	3
Al	240	3
Ga	135	3
Ga_d	283	13
Ga_h	405	13
In	96	3
In_d	239	13
Tl	90	3
Tl_d	237	13
C_h	700	4
C	400	4
C_s	274	4
Si	245	4
Ge	174	4
Ge_d	310	14
Ge_h	410	14
Sn	103	4
Sn_d	241	14
Pb	98	4
Pb_d	238	14
N_h	700	5
N	400	5
N_s	280	5
P	255	5
P_h	390	5
As	209	5
As d	289	15
Sb	172	5
Bi	105	5
Bi_d	243	15
O_h	700	6
O	400	6
O_s	283	6
S	259	6
S_h	402	6
Se	212	6
Te	175	6
Po	160	6
Po_d	265	16
F_h	700	7
F	400	7
F_s	290	7
Cl	262	7
Cl_h	409	7
Br	216	7
I	176	7
At	161	7
At_d	266	17
Ne	344	8
Ar	266	8
Kr	185	8
Xe	153	8
Rn	152	8

For Ga, Ge, In, Sn, Tl-At the lower lying d states should treated as valence states (_d potential). For these elements, alternative potentials that treat the d states as core states are available as well, but should be used with great care.

f-elements

Due to self-interaction errors, f-electrons are not handled well by presently available density functionals. In particular, partially filled f states are often incorrectly described, leading to large errors for Pr-Eu and Tb-Yb where the error increases in the middle (Gd is handled reasonably well, since 7 electrons occupy the majority f shell). These errors are DFT and not VASP related. Particularly problematic is the description of the transition from an itinerant (band-like) behavior observed at the beginning of each period to localized states towards the end of the period. For the 4f elements, this transition occurs already in La and Ce, whereas the transition sets in for Pu and Am for the 5f elements. A routine way to cope with the inabilities of present DFT functionals to describe the localized 4f electrons is to place the 4f electrons in the core. Such potentials are available and described below. Furthermore, PAW potentials in which the f states are treated as valence states are available, but these potentials are not expected to work reliable when the f electrons are localized. Expertise using hybrid functionals or an LDA+U like treatment are not particularly large, but hybrid functionals should improve the description, if the f electrons are localized, although the most likely fail of the f electrons for band-like (itinerant) states.

Element (and appendix)	default cutoff ENMAX (eV)	valency
La	219	11
Ac	172	11
Ce	273	12
Tb	264	19
Th	247	12
Th_s	169	10
Pr	272	13
Dy	255	20
Pa	252	13
Pa_s	193	11
Nd	253	14
Ho	257	21
U	252	14
U_s	209	14
Pm	258	15
Er	298	22
Np	254	15
Np_s	207	15
Sm	257	16
Tm	257	23
Pu	254	16
Pu_s	207	16
Eu	249	17
Yb	253	24
Am	255	17
Gd	256	18
Lu	255	25

For some elements soft versions (_s) are available, as well. The semi-core p states are always treated as valence states, whereas the semi-core s states are treated as valence states only in the standard potentials. For most applications (oxides, sulfides), the standard version should be used, since the soft versions might result in s ghoststates close to the Fermi-level (e.g. Ce_s in ceria). For calculations on inter-metallic compounds the soft versions are, however, sufficiently accurate.

In addition, special GGA potential are supplied for Ce-Lu, in which f electrons are kept frozen in the core (standard model for the treatment of localised f electrons). The number of f electrons in the core equals the total number of valence electrons minus the formal valency. For instance: according to the periodic table Sm has a total of 8 valence electrons (6f electrons and 2s electrons). In most compounds Sm, however, adopts a valency of 3, hence 5f electrons are placed in the core, when the pseudopotential is generated (the corresponding potential can be found in the directory Sm_3). The formal valency n is indicted by _n, where n is either 3 or 2. Ce_3 is for instance a Ce potential for trivalent Ce (for tetravalent Ce the standard potential should be used).

Element (and appendix)	default cutoff ENMAX (eV)	valency
Ce_3	176	11
Tb_3	155	9
Pr_3	181	11
Dy_3	155	9
Nd_3	182	11
Ho_3	154	9
Pm_3	176	11
Er_3	155	9
Er_2	119	8
Sm_3	177	11
Tm_3	149	9
Eu_3	129	9
Eu_2	99	8
Yb_2	113	8
Gd_3	154	9
Lu_3	154	9

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