Available PAW potentials

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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 [1], whereas the PAW method has been first suggested and used by Peter Blöchl [2]. 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 and semi-core states are treated as valence states (i.e. for V_pv the states are treated as valence states, and for V_sv the and states are treated as valence states). PAW files with an extension _d, treat the semi core states as valence states (for Ga_d the 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

References