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conquest/pseudo-and-pao/GTH_LDA
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David Bowler 7baa3fb325 Updated LDA and PBE_PCC inputs 
Mainly just changing to use equal energies for cutoffs but
one or two tweaks also
 		2024-11-06 17:53:46 +00:00
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Ag_q1 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ag_q11 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ag_q19 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Al_q3 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ar_q8 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
As_q5 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Au_q1 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Au_q11 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Au_q19 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
B_q3 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ba_q2 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ba_q10 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Be_q2 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Be_q4 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Bi_q5 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Br_q7 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
C_q4 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ca_q2 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ca_q10 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Cd_q2 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Cd_q12 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Cl_q7 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Co_q9 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Co_q17 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Cr_q6 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Cr_q14 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Cs_q1 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Cs_q9 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Cu_q1 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Cu_q11 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Cu_q19 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
DO_NOT_USE_Ta_q5 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
F_q7 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Fe_q8 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Fe_q16 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ga_q3 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ga_q13 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ge_q4 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
H_q1 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
He_q2 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Hf_q12 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Hg_q2 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Hg_q12 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
I_q7 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
In_q3 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
In_q13 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ir_q9 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ir_q17 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
K_q1 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
K_q9 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Kr_q8 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
La_q11 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Li_q1 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Li_q3 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Mg_q2 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Mg_q10 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Mn_q7 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Mn_q15 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Mo_q6 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Mo_q14 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
N_q5 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Na_q1 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Na_q9 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Nb_q5 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Nb_q13 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ne_q8 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ni_q10 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ni_q18 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
O_q6 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Os_q8 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Os_q16 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
P_q5 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Pb_q4 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Pd_q10 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Pd_q18 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Po_q6 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Pt_q10 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Pt_q18 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Rb_q1 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Rb_q9 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Re_q7 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Re_q15 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Rh_q9 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Rh_q17 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Rn_q8 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ru_q8 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ru_q16 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
S_q6 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Sb_q5 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Sc_q3 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Sc_q11 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Se_q6 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Si_q4 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Sn_q4 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Sr_q2 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Sr_q10 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ta_q13 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Tc_q7 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Tc_q15 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Te_q6 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ti_q4 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Ti_q12 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Tl_q3 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Tl_q13 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
V_q5 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
V_q13 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
W_q6 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
W_q14 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Xe_q8 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Y_q3 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Y_q11 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Zn_q2 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Zn_q12 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Zn_q20 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Zr_q4 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
Zr_q12 Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
README.md Tweak to note that Ba_q2 and Ta_q5 should not be used 2024-07-24 15:35:05 +01:00

README.md

This directory contains GTH/HGH pseudopotentials for the LDA 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.

Please note that at present you should not use the Ba_q2 or Ta_q5 directories (the PAO solver does not converge for these two configurations).