The same applies to elements: the semi-core states and possibly the semi-core 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 states should be treated as valence states, if their eigenenergy lies above Ry. In summary, we recommend to use the following potentials:

Sc | 154 | Ti | 178 | V | 192 | Cr | 227 | Mn | 269 |

Ti_pv | 222 | V_pv | 263 | Cr_pv |
265 | Mn_pv |
269 | ||

Sc_sv |
222 | Ti_sv |
274 | V_sv |
263 | Cr_sv | 395 | Mn_sv | 387 |
---|---|---|---|---|---|---|---|---|---|

Fe |
267 | Co |
267 | Ni |
269 | Cu |
290 | Zn |
276 |

Fe_pv | 293 | Co_pv | 271 | Ni_pv | 367 | Cu_pv | 368 | ||

Fe_sv | 390 | Co_sv | 390 | ||||||

Mo | 224 | Tc | 228 | ||||||

Nb_pv | 207 | Mo_pv | 224 | Tc_pv |
263 | ||||

Y_sv |
203 | Zr_sv |
229 | Nb_sv |
293 | Mo_sv |
242 | Tc_sv | 318 |

Ru | 213 | Rh | 228 | Pd |
250 | Ag |
249 | Cd |
274 |

Ru_pv |
240 | Rh_pv |
250 | Pd_pv | 250 | ||||

Hf | 220 | Ta | 223 | W | 223 | Re |
226 | ||

Hf_pv |
220 | Ta_pv |
223 | W_pv |
223 | Re_pv | 226 | ||

Os |
228 | Ir |
210 | Pt |
230 | Au |
229 | Hg |
233 |

Os_pv | 228 | Pt_pv | 294 |

General comments:

- For X_pv pseudopotentials, the semi core states are treated as valence,
whereas for X_sv pseudopotentials, the semi core states are treated as valence.
- X_pv potentials are required for early transition metals, but one can
freeze the semi-core states for late transition metals (in particular noble metals).
- When to switch from X_pv potentials to the X potentials depends on the
required accuracy and the row
- for the elements, even the Ti, V and Cr potentials give reasonable results, but should be used with uttermost care.
- elements are most problematic, and I advice to use the X_pv potentials up to Tc_pv.
- elements: states are rather strongly localized (below 3 Ry), since the shell becomes filled. One can use the standard potentials starting from Hf, but we recommend to perform test calculations.

- For some elements, additional X_sv potential are available but not listed in the table (e.g. Nb_sv, Mo_sv, Hf_sv). These potential usually have very similar cutoffs as the _pv potentials, and can be used as well. For HF type and hybrid functional calculations, we strongly recommend the use of the _sv and _pv potentials whenever possible.