Again Again issue with pawovlp --- Somebody to take this up

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woffermans
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Joined: Fri Jun 01, 2018 8:22 am
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Again Again issue with pawovlp --- Somebody to take this up

Post by woffermans » Tue Dec 11, 2018 8:34 am

Dear ABINIT friends,

Once more I have an issue with pawovlp.

See the output of `grep pawovlp pd.in` and `tail -n25 pd.log` below:

$ grep pawovlp pd.in
pawovlp 6

$ tail -n25 pd.log
--- !ERROR
src_file: m_paw_tools.F90
src_line: 211
mpi_rank: 0
message: |
PAW COMPENSATION DENSITIES ARE OVERLAPPING !!!!
There are 14 pairs of overlapping atoms.
The maximum overlap percentage is obtained for the atoms 19 and 22.
| Distance between atoms 19 and 22 is : 3.40325
| PAW radius of the sphere around atom 19 is: 2.51232
| PAW radius of the sphere around atom 22 is: 1.41465
| This leads to a (voluminal) overlap ratio of 3.25 %
THIS IS DANGEROUS !, as PAW formalism assumes non-overlapping compensation densities.
...


--- !ERROR
src_file: m_paw_tools.F90
src_line: 223
mpi_rank: 0
message: |
Action: 1- decrease cutoff radius of PAW dataset
OR 2- ajust "pawovlp" input variable to allow overlap (risky)
...

The error message is not consistent with the parameter settings.

If nobody is taken this up, then it is useless to report it every time.

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