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conquest/pseudo-and-pao/GTH_PBE_PCC
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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
..
Al_q3 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
C_q4 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
F_q7 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
O_q6 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
S_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
README.md Added input files for partial core corrections 2024-07-24 15:28:20 +01:00

README.md

This directory contains GTH/HGH pseudopotentials for the PBE XC functional with partial core corrections (also known as non-linear core corrections) 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), Theor. Chem. Acc. 114, 145 (2005) and J. Chem. Phys. 138, 104109 (2013)).

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.