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Recommended PAW potentials for DFT calculations using vasp.5.2

The following table reports in bold face the recommended potentials for calculations using vasp.5.2. This list of potentials is fully compatible with the Medea user interface distributed by Materials Design (http://www.materialsdesign.com/) facilitating a simple migration between the standard VASP version and the Materials Design MedeA user interface.

More details on the potentials are reported in the follow up sections. All distributed potentials have been tested using standard DFT-"benchmark" runs (see the data_base file in the released tar files). In most cases, the potentials are literally identical to the previous releases, but all potentials have been recalculated using a new version of the PAW generation code to include additional information allowing for calculations using meta-GGA functionals. The present potentials can be used in VASP.4.6, but we strongly recommend to use them only in VASP.5.X, since some compatibility issues might emerge (specifically LDA+U results might differ substantially between vasp.5.2 and vasp.4.6 using these new potentials, since a different PAW sphere radius is used by both version for these new potentials).

The reported default cutoffs (in eV) are for the PBE potentials, and might differ slightly for LDA potentials. 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.

Important Note: If dimers with short bonds are present in the compound (O$ _2$, CO, N$ _2$, F$ _2$, P$ _2$, S$ _2$, Cl$ _2$), 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


next up previous contents index
Next: Recommended GW PAW potentials Up: The PAW potentials Previous: The PAW potentials   Contents   Index
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at