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conquest/pseudo-and-pao/GTH_PBE
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David Bowler efe04606e4 Updated GTH PBE inputs 
Mostly update to use equal energies for PAO radii plus one or
two small tweaks
 		2024-11-07 16:02:27 +00:00
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Ag_q11 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ag_q19 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Al_q3 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ar_q8 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
As_q5 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Au_q11 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Au_q19 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
B_q3 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ba_q10 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Be_q4 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Bi_q5 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Bi_q15 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Br_q7 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
C_q4 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ca_q10 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Cd_q12 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Cl_q7 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Co_q17 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Cr_q14 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Cs_q9 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Cu_q11 Updates to GTH PBE parameters 2024-07-24 15:16:17 +01:00
Cu_q19 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
F_q7 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Fe_q16 Changed Fe to use energies instead of radii for cutoffs 2024-09-11 11:10:36 +02:00
Ga_q3 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ga_q13 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ge_q4 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
H_q1 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
He_q2 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Hf_q12 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Hg_q12 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
I_q7 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
In_q3 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
In_q13 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ir_q9 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ir_q17 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
K_q9 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Kr_q8 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
La_q11 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Li_q3 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Mg_q2 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Mg_q10 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Mn_q15 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Mo_q14 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
N_q5 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Na_q1 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Na_q9 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Nb_q13 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ne_q8 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ni_q18 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
O_q6 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Os_q8 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Os_q16 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
P_q5 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Pb_q4 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Pb_q14 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Pd_q10 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Pd_q18 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Po_q6 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Pt_q10 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Pt_q18 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Rb_q9 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Re_q7 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Re_q15 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Rh_q9 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Rh_q17 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ru_q8 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ru_q16 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
S_q6 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Sb_q5 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Sc_q11 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Se_q6 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Si_q4 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Sn_q4 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Sr_q10 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ta_q5 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ta_q13 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Tc_q15 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Te_q6 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Ti_q12 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Tl_q3 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Tl_q13 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
V_q13 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
W_q6 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
W_q14 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Xe_q8 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Y_q11 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Zn_q12 Updates to GTH PBE parameters 2024-07-24 15:16:17 +01:00
Zn_q20 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
Zr_q12 Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
README.md Updates to GTH PBE parameters 2024-07-24 15:16:17 +01:00

README.md

This directory contains GTH/HGH pseudopotentials for the PBE XC functional based on the data distributed with CP2K (which in turn tabulates the results in Phys. Rev. B 54, 1703 (1996), Phys. Rev. B 58, 3641 (1998) and Theor. Chem. Acc. 114, 145 (2005)).

Note that these are not tested by the CONQUEST developers, and should be treated with care. In particular, PAO generation is at present in beta phase.