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).

Recommended potentials for DFT calculations

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

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