Pseudopotential file pspxc not equal to input ixc [SOLVED]
Posted: Wed Mar 25, 2020 1:48 pm
Hi
I was doing some simple test with ABINIT8.10.3 and using the ONCVPSP-PW-PDv0.4 pseudo potentials
https://github.com/abinit/pseudo_dojo/t ... jo/pseudos
And in my calculation, the code says that
--- !WARNING
src_file: m_pspini.F90
src_line: 1088
message: |
Pseudopotential file pspxc= -1012,
not equal to input ixc= 7.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action: check psp design or input file.
Assume experienced user. Execution will continue.
This message i got is normal and i know it was causing by different XC functional in the psp and the calculation.
But there are two questions.
1,What's the XC functional type with index -1012 ? I can't find any index or information for it on the variable page.
2,In order to find the XC functional. I find the .out format with the psp file, and it says
functional part 1 Slater exchange
functional part 2 Perdew & Wang
in this situation, how can i determined what ixc should i use for the calculation?
Can anyone help?
Cheers
Andy
I was doing some simple test with ABINIT8.10.3 and using the ONCVPSP-PW-PDv0.4 pseudo potentials
https://github.com/abinit/pseudo_dojo/t ... jo/pseudos
And in my calculation, the code says that
--- !WARNING
src_file: m_pspini.F90
src_line: 1088
message: |
Pseudopotential file pspxc= -1012,
not equal to input ixc= 7.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action: check psp design or input file.
Assume experienced user. Execution will continue.
This message i got is normal and i know it was causing by different XC functional in the psp and the calculation.
But there are two questions.
1,What's the XC functional type with index -1012 ? I can't find any index or information for it on the variable page.
2,In order to find the XC functional. I find the .out format with the psp file, and it says
functional part 1 Slater exchange
functional part 2 Perdew & Wang
in this situation, how can i determined what ixc should i use for the calculation?
Can anyone help?
Cheers
Andy