Appendix B¶
GNCPP¶
Warning
This page is under construction
STATE uses genelized normconserving pseudopotentials (GNCPPs), which are normconserving (NC), ultrasoft (US), or mixed normconserving/ultrasoft (NC/US) pseudopotentials. GNCPPs have been generated using an in-house code developed by Yoshitada Morikawa. Note that the mixed NC/US scheme in GNCPP is independent and was used before the publication by Stokbro [Phys. Rev. B 53, 6869 (1996)].
Periodic table¶
| H | He | ||||||||||||||||
| Li | Be | B | C | N | O | F | Ne | ||||||||||
| Na | Mg | Al | Si | P | S | Cl | Ar | ||||||||||
| K | Ca | Sc | Ti | V | Cr | Mn | Fe | Co | Ni | Cu | Zn | Ga | Ge | As | Se | Br | Kr |
| Rb | Sr | Y | Zr | Nb | Mo | Tc | Ru | Rh | Pd | Ag | Cd | In | Sn | Sb | Te | I | Xe |
| Cs | Ba | La | Hf | Ta | W | Re | Os | Ir | Pt | Au | Hg | Tl | Pb | Bi | Po | At | Rn |
List of GNCPPs¶
Below, a list of the pseudopotentials is given (as of April 7th 2022) with the type and target cutoff wave vectors (GMAX and GMAXP) for the wave functions and augmented charge. It is safe to use slightly larger cutoff wave vectors than those listed below.
The list is tentative and shoul be polished (obsolete ones or those exhibiting ghotst states can be included), and the list itself as well as the pseudopotentials must be updated with more information (and may be with new naming convention).
| Potential | Type | PCC | lmax | target GMAX | target GMAXP |
|---|---|---|---|---|---|
| H_lda1 | US/NC | No | 2 | 5.3 | 18.0 |
| H_lda1TM | NC | No | 2 | 5.3 | 18.0 |
| H_lda3 | US/NC | No | 2 | 4.8 | 13.5 |
| H_lda4 | US/NC | No | 2 | 4.4 | 13.5 |
| H_lda5 | US/NC | No | 2 | 3.9 | 13.5 |
| H_lda6TM | NC | No | 2 | 4.8 | 13.5 |
| H_lda7TM | NC | No | 2 | 4.8 | 13.5 |
| H_pbe1 | US/NC | No | 2 | 5.3 | 18.0 |
| H_pbe1TM | NC | No | 2 | 5.3 | 18.0 |
| He_lda1TM | NC | No | 2 | 4.8 | 13.5 |
| Li_lda1TM | NC | Yes | 2 | 5.0 | 18.0 |
| Li_pbe1TM | NC | Yes | 2 | 5.0 | 18.0 |
| Be_pbe1TM | NC | No | 2 | 5.0 | 18.0 |
| B_lda3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| B_pbe3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| B_rpbe3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| C_lda1 | US/NC | Yes | 2 | 5.0 | 18.0 |
| C_lda2_TM | NC | Yes | 2 | 5.0 | 18.0 |
| C_lda3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| C_pbe1 | US/NC | Yes | 2 | 5.0 | 18.0 |
| C_pbe1_1sHole | US/NC | Yes | 2 | 5.0 | 18.0 |
| C_pbe2_TM | NC | Yes | 2 | 5.0 | 18.0 |
| C_pbe3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| C_pbe4 | US/NC | Yes | 2 | 4.4 | 13.5 |
| C_pbe6TM | NC | Yes | 2 | 5.0 | 18.0 |
| C_pbe7TM | NC | No | 2 | 5.0 | 18.0 |
| C_pbe8TM | NC | Yes | 2 | 5.0 | 18.0 |
| C_pw3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| C_rpbe1 | US/NC | Yes | 2 | 5.0 | 18.0 |
| C_rpbe3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| N_lda3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| N_pbe1 | US/NC | Yes | 2 | 5.3 | 18.0 |
| N_pbe3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| N_pbe4_TM | NC | Yes | 2 | 5.3 | 18.0 |
| N_pbe5_TM | NC | Yes | 2 | 5.3 | 50.0 |
| N_rpbe3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| O_lda2_TM | NC | Yes | 2 | 5.3 | 18.0 |
| O_lda3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| O_pbe1 | US/NC | Yes | 2 | 5.3 | 18.0 |
| O_pbe1_1sHole | US/NC | Yes | 2 | 5.3 | 18.0 |
| O_pbe1_Test | US/NC | Yes | 2 | 5.3 | 18.0 |
| O_pbe2_TM | NC | Yes | 2 | 5.3 | 18.0 |
| O_pbe3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| O_pbe6TM | NC | Yes | 2 | 5.3 | 18.0 |
| O_pbe7TM | NC | No | 2 | 5.3 | 18.0 |
| O_revpbe1 | US/NC | Yes | 2 | 5.3 | 18.0 |
| O_revpbe3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| O_rpbe1 | US/NC | Yes | 2 | 5.3 | 18.0 |
| O_rpbe3 | US/NC | Yes | 2 | 4.8 | 13.5 |
| F_lda3 | US/NC | No | 2 | 4.9 | 14.0 |
| F_pbe1 | US/NC | Yes | 2 | 5.3 | 18.0 |
| F_pbe2 | US/NC | No | 2 | 5.3 | 18.0 |
| F_pbe3 | US/NC | No | 2 | 4.9 | 14.0 |
| F_pbe4TM | NC | Yes | 2 | 5.3 | 18.0 |
| Ne_pbe1TM | NC | No | 2 | 5.3 | 18.0 |
| Na_lda1 | US/NC | Yes | 2 | 3.6 | 9.5 |
| Na_pbe1 | US/NC | Yes | 2 | 3.6 | 9.5 |
| Na_pbe2 | NC | Yes | 2 | 3.6 | 9.5 |
| Mg_pbe1 | US/NC | Yes | 2 | 4.8 | 13.0 |
| Mg_pbe2 | NC | Yes | 2 | 4.1 | 13.0 |
| Al_pbe1 | NC | No | 2 | 2.8 | 6.7 |
| Al_pbe2 | NC | No | 2 | 2.8 | 6.7 |
| Si_lda1 | NC | No | 2 | 2.8 | 6.7 |
| Si_lda1_pcc | NC | Yes | 2 | 2.8 | 16.0 |
| Si_pbe1 | NC | No | 2 | 2.8 | 6.7 |
| Si_pbe1_h1s | NC | No | 2 | 2.8 | 6.7 |
| Si_pbe1_h2p | NC | No | 2 | 2.8 | 6.7 |
| Si_pbe1_pcc | NC | Yes | 2 | 2.8 | 16.0 |
| Si_pbe2 | NC | No | 2 | 2.8 | 6.7 |
| Si_pbe3 | NC | No | 2 | 2.8 | 6.7 |
| P_lda1 | NC | Yes | 2 | 2.8 | 12.0 |
| P_pbe1 | NC | Yes | 2 | 2.8 | 12.0 |
| S_lda1 | NC | No | 2 | 2.8 | 6.7 |
| S_pbe1 | NC | No | 2 | 2.8 | 6.7 |
| S_pbe1_h1s | NC | No | 2 | 2.8 | 6.7 |
| S_pbe1_h2p | NC | No | 2 | 2.8 | 6.7 |
| S_pbe1_pcc | NC | Yes | 2 | 2.8 | 16.0 |
| Cl_pbe1 | NC | No | 2 | 2.8 | 6.7 |
| Ar_pbe1TM | NC | No | 2 | 2.8 | 6.7 |
| Ar_revpbe1TM | NC | No | 2 | 2.8 | 6.7 |
| Ar_rpbe1TM | NC | No | 2 | 2.8 | 6.7 |
| K_lda1 | NC | No | 2 | 4.5 | 9.0 |
| K_pbe1 | NC | No | 2 | 4.5 | 9.0 |
| Ca_pbe1 | US/NC | Yes | 2 | 4.6 | 12.0 |
| Ca_pbe2 | US/NC | Yes | 2 | 4.6 | 12.0 |
| Ti_pbe1 | US/NC | Yes | 2 | 4.6 | 17.0 |
| Ti_pbe3 | US/NC | Yes | 2 | 4.6 | 12.0 |
| Ti_pbe4 | US/NC | Yes | 2 | 4.6 | 12.0 |
| Ti_pbe5 | US/NC | Yes | 2 | 4.6 | 12.0 |
| Ti_pbe6TM | NC | Yes | 2 | 4.6 | 12.0 |
| Mn_pbe3 | US | Yes | 2 | 4.4 | 18.0 |
| Fe_pbe3 | US | Yes | 2 | 4.2 | 18.0 |
| Co_pbe3 | US | Yes | 2 | 4.2 | 18.0 |
| Ni_lda4 | US | Yes | 2 | 4.9 | 18.0 |
| Ni_lda6_TM | NC | Yes | 2 | 4.9 | 18.0 |
| Ni_pbe1 | US | Yes | 2 | 4.9 | 18.0 |
| Ni_pbe2 | US | Yes | 2 | 4.9 | 18.0 |
| Ni_pbe3 | US | Yes | 2 | 4.9 | 18.0 |
| Ni_pbe4 | US | Yes | 2 | 4.9 | 18.0 |
| Ni_pbe5 | US | Yes | 2 | 4.9 | 18.0 |
| Ni_pbe7_TM | NC | Yes | 2 | 4.9 | 18.0 |
| Ni_pbe8 | US | Yes | 2 | 4.4 | 14.0 |
| Ni_rpbe4 | US | Yes | 2 | 4.9 | 18.0 |
| Cu_4s_pbe3 | US/NC | Yes | 2 | 4.1 | 13.0 |
| Cu_4s_pbe4 | US | Yes | 2 | 4.1 | 13.0 |
| Cu_lda3 | US | Yes | 2 | 4.1 | 13.0 |
| Cu_pbe1 | US | Yes | 2 | 4.9 | 18.0 |
| Cu_pbe3 | US | Yes | 2 | 4.1 | 13.0 |
| Cu_pbe6TM | NC | Yes | 2 | 4.1 | 13.0 |
| Cu_pw1 | US | Yes | 2 | 4.9 | 18.0 |
| Cu_pw3 | US | Yes | 2 | 4.1 | 13.0 |
| Cu_revpbe1 | US | Yes | 2 | 4.9 | 18.0 |
| Cu_rpbe1 | US | Yes | 2 | 4.9 | 18.0 |
| Cu_rpbe3 | US | Yes | 2 | 4.1 | 13.0 |
| Zn_pbe1 | US | Yes | 2 | 4.9 | 18.0 |
| Zn_pbe2 | US | Yes | 2 | 4.8 | 14.0 |
| Zn_pbe3 | US | Yes | 2 | 4.8 | 18.0 |
| Zn_pbe3_1 | US | Yes | 2 | 4.7 | 19.0 |
| Ga_pbe1 | NC | Yes | 2 | 4.3 | 9.8 |
| Ge_lda1 | NC | Yes | 2 | 4.3 | 9.8 |
| Ge_pbe1 | NC | Yes | 2 | 4.3 | 9.8 |
| As_pbe1 | NC | Yes | 2 | 4.3 | 13.0 |
| Se_pbe1 | NC | Yes | 2 | 4.3 | 13.0 |
| Br_pbe1 | NC | Yes | 2 | 4.3 | 9.8 |
| Sr_pbe1 | US/NC | Yes | 2 | 4.6 | 12.0 |
| Zr_pbe1 | US/NC | Yes | 3 | 4.6 | 12.0 |
| Nb_pbe1 | US/NC | Yes | 3 | 4.6 | 12.0 |
| Nb_pbe2 | US/NC | Yes | 3 | 4.9 | 13.5 |
| Nb_pbe3 | US/NC | Yes | 3 | 4.9 | 13.5 |
| Nb_pbe4 | US/NC | Yes | 3 | 4.9 | 13.5 |
| Nb_pbe5 | US/NC | Yes | 3 | 4.9 | 13.5 |
| Nb_pbe6 | US/NC | Yes | 3 | 4.8 | 13.5 |
| Nb_pbe7 | NC | Yes | 3 | 4.8 | 13.5 |
| Mo_lda1 | US/NC | Yes | 2 | 4.6 | 17.0 |
| Mo_pbe1 | US/NC | Yes | 2 | 4.6 | 17.0 |
| Mo_pbe2 | US/NC | Yes | 2 | 4.1 | 13.0 |
| Mo_pbe3 | US/NC | Yes | 3 | 4.6 | 12.0 |
| Ru_pbe1 | US/NC | Yes | 2 | 4.3 | 14.0 |
| Ru_pbe2 | US/NC | Yes | 2 | 4.4 | 14.0 |
| Ru_pbe3 | US/NC | Yes | 2 | 4.3 | 14.0 |
| Ru_pbe4 | US/NC | Yes | 2 | 4.3 | 14.0 |
| Ru_pbe5 | US/NC | Yes | 2 | 4.3 | 14.0 |
| Ru_pbe6 | US/NC | Yes | 2 | 4.3 | 14.0 |
| Rh_lda1 | US/NC | Yes | 2 | 4.3 | 14.0 |
| Rh_pbe1 | US/NC | Yes | 2 | 4.3 | 14.0 |
| Rh_revpbe1 | US/NC | Yes | 2 | 4.3 | 14.0 |
| Rh_rpbe1 | US/NC | Yes | 2 | 4.3 | 14.0 |
| Pd_pbe1 | US/NC | Yes | 2 | 4.9 | 18.0 |
| Pd_pbe2_4p | US | Yes | 2 | 4.9 | 18.0 |
| Pd_pbe3_4p | US | Yes | 2 | 4.4 | 13.0 |
| Pd_pbe4 | US/NC | Yes | 2 | 4.4 | 13.0 |
| Pd_rpbe4 | US/NC | Yes | 2 | 4.4 | 13.0 |
| Ag_lda3TM | NC | Yes | 2 | 4.3 | 17.0 |
| Ag_pbe1 | US/NC | Yes | 2 | 4.3 | 13.0 |
| Ag_pbe2 | NC | No | 2 | 5.0 | 18.0 |
| Ag_pbe3TM | NC | Yes | 2 | 4.3 | 17.0 |
| In_pbe1 | US/NC | Yes | 2 | 4.3 | 16.0 |
| In_pbe2 | US/NC | Yes | 2 | 4.3 | 13.0 |
| Te_pbe1 | US/NC | Yes | 3 | 4.8 | 14.0 |
| I_pbe1 | US/NC | Yes | 3 | 4.8 | 14.0 |
| Ba_pbe3 | NC | Yes | 2 | 4.6 | 18.0 |
| Hf_pbe2 | US/NC | Yes | 3 | 4.6 | 12.0 |
| Ta_pbe1 | NC | Yes | 3 | 4.0 | 9.0 |
| Ta_pbe2 | US/NC | Yes | 3 | 4.6 | 12.0 |
| W_pbe1 | NC | Yes | 3 | 4.0 | 9.0 |
| Re_pbe1 | NC | Yes | 3 | 4.0 | 9.0 |
| Os_pbe1s | US/NC | Yes | 3 | 4.3 | 12.0 |
| Ir_pbe1s | US/NC | Yes | 3 | 4.3 | 12.0 |
| Pt_lda1s | US/NC | Yes | 3 | 4.9 | 18.0 |
| Pt_pbe1 | US/NC | Yes | 3 | 4.9 | 18.0 |
| Pt_pbe1s | US/NC | Yes | 3 | 4.3 | 12.0 |
| Pt_rpbe1s | US/NC | Yes | 3 | 4.3 | 12.0 |
| Au_lda1 | US/NC | Yes | 3 | 4.9 | 18.0 |
| Au_lda1s | US/NC | Yes | 3 | 4.3 | 12.0 |
| Au_pbe1 | US/NC | Yes | 3 | 4.9 | 18.0 |
| Au_pbe1s | US/NC | Yes | 3 | 4.3 | 12.0 |
| Au_pbe2_TM | NC | Yes | 3 | 4.9 | 18.0 |
| Au_pbe3 | US/NC | Yes | 3 | 4.9 | 18.0 |
| Au_pbe4 | US/NC | Yes | 3 | 4.3 | 12.0 |
| Au_pbe6TM | NC | Yes | 3 | 4.9 | 18.0 |
| Au_pbe7TM | NC | No | 3 | 4.9 | 18.0 |
| Au_pbe8TM | NC | Yes | 3 | 4.9 | 18.0 |
| Pb_pbe1 | NC | Yes | 2 | 3.2 | 13.0 |
| Bi_pbe1 | NC | Yes | 2 | 3.2 | 13.0 |
| La_pbe1 | US/NC | Yes | 3 | 4.9 | 13.0 |
| La_pbe2 | US/NC | Yes | 3 | 4.8 | 13.0 |
| La_pbe3 | US/NC | Yes | 3 | 4.8 | 13.0 |
| La_pbe4 | US/NC | Yes | 3 | 4.8 | 13.0 |