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 |