Parameter disagreement
Posted: Tue Nov 06, 2018 9:31 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?
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?