[CP2K-user] About XC functionals available

[iva...@gmail.com]

Dear CP2K community,

I attach the test.png file where I have tested different XC functionals of 
my interest in a table format. I have tried CP2K versions from 6.1 to 8.1. 
Questions:

1) Functional with directives LDA_C_HL, LDA_C_PZ, LDA_C_WIGNER, GGA_C_AM05, 
GGA_X_AM05 and GGA_X_RPBE do not seem to be recognised for version 7.1 and 
6.1, but they work well for 8.1. Is this correct? If not, what I am doing 
wrong? The only two XC subroutines I have found in the src folder for 
version 8.1 related to the above functionals is wigner_slater_functional 
(for WIGNER defined in src/atom_utils.F, created in 2008) and (for PZ, in 
src/xc/xc_perdew_zunger.F, created in 2004). So I wonder why LDA_C_WIGNER 
nor LDA_C_PZ are recognised for versions 6.1 and 7.1.
2) This is related to 1), somehow. Apart from WIGNER, PZ, PBE, REVPBE and 
PBESOL, I cannot find the subroutines that correspond to the other 
functionals using *grep*. Could you please instruct me how/where to find 
the relevant subroutines?
3) Shall one use PADE potentials for HL, PZ and Wigner? 
4) Shall one use PBE potentials for AM05, RPEB, PBESOL?
5) Regarding AM05: if I want to use this functional, shall I specify both 
GGA_C_AM05 and GGA_X_AM05 together as follows?

&XC
  &XC_FUNCTIONAL
     &GGA_X_AM05
     &END GGA_X_AM05
     &GGA_C_AM05
     &END GGA_C_AM05
  &END XC_FUNCTIONAL
&END XC

6) For LDA_C_HL, “_C_” refers that the HL only proposed a correlation term, 
and used the Slater functional for the exchange part (from the paper Hedin 
and Lundquist wrote). Does LDA_C_HL (and the rest LDA_C_ of the table) 
include the exchange part already? Or one also need to include directive 
LDA_X (Slater exchange) in the input file? I mean, shall LDA_X block below 
be defined or not?

&XC
  &XC_FUNCTIONAL
*     &LDA_X *
*     &END LDA_X*
     &LDA_C_HL
     &END LDA_C_HL
  &END XC_FUNCTIONAL
&END XC

Thanks a lot in advance for your help with these questions


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