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Recommended GW PAW potentials for vasp.5.2

The recommended 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 (O$ _2$, CO, N$ _2$, F$ _2$, P$ _2$, S$ _2$, Cl$ _2$), 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
Currently $ f$ potentials are missing, and we suggest to use the default potentials, however, the accuracy might not be on par with those for other elements.


next up previous contents index
Next: 1st row elements Up: The PAW potentials Previous: Recommended PAW potentials for   Contents   Index
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at