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	200	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	318	3
B_h	700	3
B_s	250	3
C	400	4
C_h	700	4
C_s	273	4
N	400	5
N_h	700	5
N_s	250	5
O	400	6
O_h	700	6
O_s	250	6
F	400	7
F_h	700	7
F_s	250	7
Ne	343	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	500	3
Na	100	1
Na_pv	260	7
Na_sv	700	9
K_pv	120	7
K_sv	260	9
Rb_pv	120	7
Rb_sv	220	9
Cs_sv	220	9
Be	300	2
Be_sv	308	4
Mg	210	2
Mg_pv	400	8
Mg_sv	495	10
Ca_pv	120	8
Ca_sv	270	10
Sr_sv	230	10
Ba_sv	190	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	154	3
Sc_sv	222	11
Fe	267	8
Fe_pv	293	14
Fe_sv	390	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	274	12
Co	267	9
Co_pv	271	15
Co_sv	390	17
Zr_sv	229	12
Rh	228	9
Rh_pv	250	15
Hf	220	4
Hf_pv	220	10
Ir	210	9
V	192	5
V_pv	263	11
V_sv	263	13
Ni	269	10
Ni_pv	367	16
Nb_pv	207	11
Nb_sv	293	13
Pd	250	10
Pd_pv	250	16
Ta	223	5
Ta_pv	223	11
Pt	230	10
Pt_pv	294	16
Cr	227	6
Cr_pv	265	12
Cr_sv	395	14
Cu	290	11
Cu_pv	368	17
Mo	224	6
Mo_pv	224	12
Mo_sv	242	14
Ag	249	11
Ag_pv	298	17
W	223	6
W_pv	223	12
Au	229	11
Mn	269	7
Mn_pv	269	13
Mn_sv	387	15
Zn	276	12
Tc	228	7
Tc_pv	263	13
Tc_sv	318	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	318	3
B_s	250	3
Al	240	3
Ga	134	3
Ga_d	282	13
Ga_h	404	13
In	95	3
In_d	239	13
Tl	90	3
Tl_d	237	13
C_h	700	4
C	400	4
C_s	273	4
Si	245	4
Ge	173	4
Ge_d	310	14
Ge_h	410	14
Sn	103	4
Sn_d	241	14
Pb	97	4
Pb_d	237	14
N_h	700	5
N	400	5
N_s	250	5
P	260	5
P_h	390	5
As	208	5
As d	289	15
Sb	172	5
Bi	105	5
Bi_d	242	15
O_h	700	6
O	400	6
O_s	250	6
S	260	6
S_h	402	6
Se	211	6
Te	174	6
Po	159	6
Po_d	264	16
F_h	700	7
F	400	7
F_s	250	7
Cl	260	7
Cl_h	409	7
Br	216	7
I	175	7
At	161	7
At_d	266	17
Ne	343	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)
La	219
Ac	172
Ce	273
Tb	264
Th	247
Th_s	169
Pr	272
Dy	255
Pa	252
Pa_s	193
Nd	253
Ho	257
U	252
U_s	209
Pm	258
Er	298
Np	254
Np_s	207
Sm	257
Tm	257
Pu	254
Pu_s	207
Eu	249
Yb	253
Am	255
Gd	256
Lu	255

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)
Ce_3	176
Tb_3	155
Pr_3	181
Dy_3	155
Nd_3	182
Ho_3	154
Pm_3	176
Er_3	155
Er_2	119
Sm_3	177
Tm_3	149
Eu_3	129
Eu_2	99
Yb_2	113
Gd_3	154
Lu_3	154

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