Parameter disagreement  [SOLVED]

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Parameter disagreement

Postby woffermans » Tue Nov 06, 2018 10:31 am

Dear ABINIT friends,

In the log file of a geometry optimisation calculation, I noticed the following WARNING:

--- !WARNING
src_file: pspatm.F90
src_line: 402
message: |
Pseudopotential file pspxc= -101130,
not equal to input ixc= 11.
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.
...

My pseudopotential file was downloaded from abinit.org:

https://www.abinit.org/ATOMICDATA/046-p ... BE-JTH.xml

What is going on?
woffermans
 
Posts: 10
Joined: Fri Jun 01, 2018 8:22 am

Re: Parameter disagreement

Postby ebousquet » Thu Nov 15, 2018 1:10 pm

Dear Willem,
This is because you used an ixc in the input file that does not correspond to the one of the pseudo. In this case it does not matter since the ixc=11 is internall PBE of Abinit and ixc=-101130 is PBE from libxc, and so they are the same Exc functional.
You can also do not specify the ixc in the input, it will be read from the Pseudo directly such that you are sure to have the same.
Best wishes,
Eric
ebousquet
 
Posts: 174
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: Parameter disagreement  [SOLVED]

Postby woffermans » Thu Nov 15, 2018 1:55 pm

Dear Eric,

Thnx for the clarification. It certainly helps.

The following link explains the nomenclature of the cryptic ixc = 11 and ixc = -101130 notation:
https://docs.abinit.org/variables/basic/#ixc

I feel guilty for not checking this out before I submitted the topic.
woffermans
 
Posts: 10
Joined: Fri Jun 01, 2018 8:22 am


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