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# Available PAW potentials

Projector augmented wave (PAW) potentials are available for all elements in the periodic table from the VASP Portal. These are pseudopotentials for the PAW method and are stored in POTCAR files. 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]. Therefore, if you use any of the supplied PAW potentials, you should include these two references.

Except for the 1st-row elements, all PAW potentials are designed to work reliably and accurately at an energy cutoff of roughly 250 eV. This is a key aspect of making the calculation computationally cheap. The default energy cutoff is set by the ENMAX tag in the POTCAR file. 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-PP. 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 larger. If such high precision is not required, the older US-PP can be used in principle, but it is discouraged. This is because the energy cutoffs have not changed appreciably for C, N, and O. Thus, the increase in the basis-set size will usually be small so that calculations for compounds 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 no extension. The 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 ${\displaystyle p}$ and ${\displaystyle s}$ semi-core states are treated as valence states (i.e. for V_pv the ${\displaystyle 3p}$ states are treated as valence states, and for V_sv the ${\displaystyle 3s}$ and ${\displaystyle 3p}$ states are treated as valence states). PAW files with an extension _d, treat the ${\displaystyle d}$ semi core states as valence states (for Ga_d the ${\displaystyle 3d}$ states are treated as valence states).

The valence configuration underlying each PAW potential can be inferred from the ZVAL tag and the table written below Atomic configuration in the POTCAR file. The table lists first the core states and then the valence states. Hence, the final rows those occupancies add up to ZVAL comprise the valence configuration. Note that this can differ from the ground-state configuration in vacuum and that the rows are not ordered by energy. For instance, for Gd_3 strongly localized, semi-core ${\displaystyle f}$ electrons are treated as core states despite being higher in energy than other 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 using the POTCAR-files version 5.4 that is available as a download on the VASP Portal. The currently distributed POTCAR files of version 5.4 possess a unique SHA hash. The POTCAR-files version 5.2 is also quite popular and has been used in the Materials Project. Differences between version 5.4 and 5.2 are usually small and limited to few elements/POTCAR files. Each POTCAR file of version 5.2 that is presently available on the VASP Portal also possesses a unique SHA hash, and they have been slightly edited in the text part of the headers, which is irrelevant to VASP calculations. If strict compatibility is required to the versions previously available at the univie server, one can also download the versions "VASP release PAW POTCAR files: LDA & PBE, 5.2 & 5.4 (original univie release version)".

Below, recommended potentials are reported in boldface.

All reported potentials are for PBE calculations. Therefore, the reported energy cutoffs might differ slightly for LDA potentials and different releases.

## Recommended potentials for DFT calculations

The following table lists the 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. Note that the listed default energy cutoffs might slightly change between different releases as noted above.

In version 5.4, W_sv has replaced the potential W_pv, and the At_d POTCAR file is no longer available because the potential leads to fairly large errors in the lattice constants.

 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 773 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 Yb_3 188 9 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_sv 223 14 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 Rn 151 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. Further potentials might become available, and the list is not always up to date. Mind that the POTCAR files restrict the number of digits for the valency (typically 2, at most 3 digits). That is, using three H.33 potentials does not yield 0.99 electrons and not 1.00 electron. This can cause hole- or electron-like states that are undesirable. The solution is to slightly adjust the NELECT tag in the INCAR file.

 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. For DFT calculations, the GW potentials yield virtually identical results as the PAW potentials recommended for DFT calculations above. That is, one can use the GW potentials instead of the potentials discussed above for DFT calculations without deteriorating the results. In fact, we have evidence from comparison with all-electron calculations that the GW potentials are slightly superior even for DFT calculations. They are certainly superior for excited-state properties, GW calculations, random phase approximation (RPA) calculations, and in general for any explicitly correlated wave function calculation (MP2, coupled-cluster).

In general, the GW potentials yield much better scattering properties at high energies well above the Fermi level, i.e., typically up to 10-20 Ry above the vacuum level.

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 313 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 309 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

The C_GW_new, N_GW_new, O_GW_new, and F_GW_new POTCAR files, use the f-pseudopotential as local potential and possess d-projectors. In contrast, the C_GW, N_GW, O_GW, and F_GW POTCAR files use the d-pseudopotential as local potential and possess no d-projectors. Calculations usually converge faster with respect to the energy cutoff ENMAX using the C_GW, N_GW, O_GW, and G_GW potentials. Whether the new potentials possess a precision advantage over the old potentials is not entirely clear. In theory, they should be more precise for correlated wavefunction calculations. However, in practice, the improvements seem modest and often do not justify the greater computational load.

## Further recommendations regarding PAW potentials

In the following, we further explain the potentials for element groups.

### 1st row elements

 Element (and appendix) default cutoff ENMAX (eV) 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 773 7 F_s 290 7 Ne 344 8

For the 1st row elements, three PAW versions exist. For most purposes, the standard version of PAW potentials is most appropriate. They yield reliable results for energy cutoffs between 325 and 400 eV, where 370-400 eV are required to predict vibrational properties accurately. Binding geometries and energy differences are already 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. The hard pseudopotentials _h give results that are essentially identical to the best DFT calculations presently available (FLAPW, or Gaussian with very large basis sets). The soft potentials are optimized to work around 250-280 eV. They yield reliable description for most oxides, such as VxOy, TiO2, CeO2, but fail to describe some structural details in zeolites, i.e., cell parameters, and volume.

For Hartree-Fock (HF) and hybrid functional calculations, we strictly recommend using the standard, standard GW, or hard potentials. For instance, the O_s potential can cause unacceptably large errors even in transition metal oxides. Generally, the soft potentials are less transferable from one exchange-correlation functional to another and often fail when the exact exchange needs to be calculated.

### Alkali and alkali-earth elements (simple metals)

For Li (and Be), a standard potential and a potential that treats the ${\displaystyle 1s}$ shell as valence states are available (Li_sv, Be_sv). One should use the _sv potentials for many applications since their transferability is much higher than the standard potentials.

For the other alkali and alkali-earth elements, the semi-core ${\displaystyle s}$ and ${\displaystyle p}$ states should be treated as valence states as well. For lighter elements (Na-Ca) it is usually sufficient to treat the ${\displaystyle 2p}$ and ${\displaystyle 3p}$ states as valence states (_pv), respectively. For Rb-Sr the ${\displaystyle 4s}$, ${\displaystyle 4p}$, and ${\displaystyle 5s}$, ${\displaystyle 5p}$ states, respectively, must be treated as valence states (_sv). The standard potentials are listed below. The 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 499 3 Na 102 1 Na_pv 260 7 Na_sv 646 9 K_pv 117 7 K_sv 259 9 Rb_pv 122 7 Rb_sv 220 9 Cs_sv 220 9 Be 248 2 Be_sv 309 4 Mg 200 2 Mg_pv 404 8 Mg_sv 495 10 Ca_pv 120 8 Ca_sv 267 10 Sr_sv 229 10 Ba_sv 187 10

Contrary to the common belief, these elements are exceedingly difficult to pseudize in particular in combination with strongly electronegative elements (F) errors can be larger than usual. The present potentials are very precise and should offer a very reliable description. For X_pv potentials the semi-core ${\displaystyle p}$ states are treated as valence, e.g., ${\displaystyle 2p}$ in Na and Mg, ${\displaystyle 3p}$ in K and Ca, etc. For X_sv potentials, the semi-core ${\displaystyle s}$ states are treated as valence, e.g., ${\displaystyle 1s}$ in Li and Be, ${\displaystyle 2s}$ in Na, etc.

### d elements

The same applies to ${\displaystyle d}$ elements as for the alkali and earth-alkali metals: the semi-core ${\displaystyle p}$ states and possibly the semi-core ${\displaystyle s}$ 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 ${\displaystyle p}$ states should be treated as valence states, if their eigenenergy ${\displaystyle \epsilon }$ lies above 3 Ry.

 Element (and appendix) default cutoff ENMAX (eV) valency Sc 155 3 Sc_sv 223 11 Fe 268 8 Fe_pv 293 14 Fe_sv 391 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 275 12 Co 268 9 Co_pv 271 15 Co_sv 390 17 Zr_sv 230 12 Rh 229 9 Rh_pv 247 15 Hf 220 4 Hf_pv 220 10 Ir 211 9 V 193 5 V_pv 264 11 V_sv 264 13 Ni 270 10 Ni_pv 368 16 Nb_pv 209 11 Nb_sv 293 13 Pd 251 10 Pd_pv 251 16 Ta 224 5 Ta_pv 224 11 Pt 230 10 Pt_pv 295 16 Cr 227 6 Cr_pv 266 12 Cr_sv 395 14 Cu 295 11 Cu_pv 369 17 Mo 225 6 Mo_pv 225 12 Mo_sv 243 14 Ag 250 11 Ag_pv 298 17 W 223 6 W_sv 223 14 Au 230 11 Mn 270 7 Mn_pv 270 13 Mn_sv 387 15 Zn 277 12 Tc 229 7 Tc_pv 264 13 Tc_sv 319 15 Cd 274 12 Re 226 7 Re_pv 226 13 Hg 233 12

For X_pv potentials, the semi core ${\displaystyle p}$ states are treated as valence, whereas for X_sv pseudopotentials, the semi-core ${\displaystyle s}$ states are treated as valence. X_pv potentials are required for early transition metals, but one can freeze the semi-core ${\displaystyle p}$ states for late transition metals; particularly for noble metals.

When to switch from X_pv potentials to the X potentials depends on the required accuracy and the row for the ${\displaystyle 3d}$ elements, even the Ti, V, and Cr potentials give reasonable results but should be used with uttermost care. ${\displaystyle 4d}$ elements are most problematic, and I advice to use the X_pv potentials up to Tc_pv. For ${\displaystyle 5d}$ elements the ${\displaystyle 5p}$ states are rather strongly localized (below 3 Ry), since the ${\displaystyle 4f}$ shell becomes filled. One can use the standard potentials starting from Hf, but we recommend performing test calculations. For some elements, X_sv potential are available (e.g. Nb_sv, Mo_sv, Hf_sv). These potentials usually have very similar energy cutoffs as the _pv potentials and can also be used. For HF-type and hybrid functional calculations, we strongly recommend using 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 319 3 B_s 269 3 Al 240 3 Ga 135 3 Ga_d 283 13 Ga_h 405 13 In 96 3 In_d 239 13 Tl 90 3 Tl_d 237 13 C_h 700 4 C 400 4 C_s 274 4 Si 245 4 Ge 174 4 Ge_d 310 14 Ge_h 410 14 Sn 103 4 Sn_d 241 14 Pb 98 4 Pb_d 238 14 N_h 700 5 N 400 5 N_s 280 5 P 255 5 P_h 390 5 As 209 5 As_d 289 15 Sb 172 5 Bi 105 5 Bi_d 243 15 O_h 700 6 O 400 6 O_s 283 6 S 259 6 S_h 402 6 Se 212 6 Te 175 6 Po 160 6 Po_d 265 16 F_h 773 7 F 400 7 F_s 290 7 Cl 262 7 Cl_h 409 7 Br 216 7 I 176 7 At 161 7 Ne 344 8 Ar 266 8 Kr 185 8 Xe 153 8 Rn 152 8

For Ga, Ge, In, Sn, Tl-At, the lower-lying ${\displaystyle d}$ states should be treated as valence states (_d potential). For these elements, alternative potentials that treat the ${\displaystyle d}$ states as core states are also available but should be used with great care.

### f elements

Due to self-interaction errors, ${\displaystyle f}$ electrons are not handled well by the presently available density functionals. In particular, partially filled ${\displaystyle f}$ states are often incorrectly described. For instance, all ${\displaystyle f}$ states are pinned at the Fermi-level, leading to large overbinding for Pr-Eu and Tb-Yb. The errors are largest at quarter, and three-quarter filling, e.g., Gd is handled reasonably well since 7 electrons occupy the majority ${\displaystyle f}$ 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 ${\displaystyle 4f}$ elements, this transition occurs already in La and Ce, whereas the transition sets in for Pu and Am for the ${\displaystyle 5f}$ elements. A routine way to cope with the inabilities of present DFT functionals to describe the localized ${\displaystyle 4f}$ electrons is to place the ${\displaystyle 4f}$ electrons in the core. Such potentials are available and described below; however, they are expected to fail to describe magnetic properties arising ${\displaystyle f}$ orbitals. Furthermore, PAW potentials in which the ${\displaystyle f}$ states are treated as valence states are available, but these potentials are expected to fail to describe electronic properties when ${\displaystyle f}$ electrons are localized. In this case, one might treat electronic correlation effects more carefully, e.g., by employing hybrid functionals or introduce on-site Coulomb interaction.

 Element (and appendix) default cutoff ENMAX (eV) valency La 219 11 Ac 172 11 Ce 273 12 Tb 265 19 Th 247 12 Th_s 169 10 Pr 273 13 Dy 255 20 Pa 252 13 Pa_s 193 11 Nd 253 14 Ho 257 21 U 253 14 U_s 209 14 Pm 259 15 Er 298 22 Np 254 15 Np_s 208 15 Sm 258 16 Tm 257 23 Pu 254 16 Pu_s 208 16 Eu 250 17 Yb 253 24 Am 256 17 Gd 256 18 Lu 256 25

For some elements, soft versions (_s) are available as well. The semi-core ${\displaystyle p}$ states are always treated as valence states, whereas the semi-core ${\displaystyle s}$ 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 ${\displaystyle s}$ ghost-states close to the Fermi-level (e.g., Ce_s in ceria). For calculations on intermetallic compounds, the soft versions are, however, expected to be sufficiently accurate.

In addition, special GGA potentials are supplied for Ce-Lu, in which ${\displaystyle f}$ electrons are kept frozen in the core, which is an attempt to treat the localized nature of ${\displaystyle f}$ 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, i.e., 6 ${\displaystyle f}$ electrons and 2 ${\displaystyle s}$ electrons. In most compounds, Sm adopts a valency of 3; hence 5 ${\displaystyle f}$ 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) valency Ce_3 177 11 Tb_3 156 9 Pr_3 182 11 Dy_3 156 9 Nd_3 184 11 Ho_3 154 9 Pm_3 177 11 Er_3 155 9 Er_2 120 8 Sm_3 177 11 Tm_3 149 9 Eu_3 129 9 Eu_2 99 8 Yb_3 188 9 Yb_2 113 8 Gd_3 154 9 Lu_3 155 9