I want to calculate the energy barrier of a hopping oxygen atom on a ZrO2(111) surface. The initial and final configurations have been optimized. When I do the string calculation, a strange error occurs.
Code: Select all
--- !ERROR
src_file: m_paw_tools.F90
src_line: 211
mpi_rank: 0
message: |
PAW COMPENSATION DENSITIES ARE OVERLAPPING !!!!
There are 4 pairs of overlapping atoms.
The maximum overlap percentage is obtained for the atoms 55 and 58.
| Distance between atoms 55 and 58 is : 3.29921
| PAW radius of the sphere around atom 55 is: 2.50000
| PAW radius of the sphere around atom 58 is: 1.41465
| This leads to a (voluminal) overlap ratio of 0.93 %
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)
...
abi_abort: decision taken to exit ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 14.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
The version of ABINIT I used is 8.10.1. The PAW potential is JTH-v1.1 PBE table from https://www.abinit.org/psp-tables. In addition, the input file ZrO2surf.in, log file log (renamed log.out for uploading), out file ZrO2surf.out and file file (renamed cZrO2_s.in for uploading) have been attached in order to reproduce this problem.
It is noted that I find some related topic:
1. viewtopic.php?f=8&t=3974&p=12054&hilit=string+calculation#p12054
I regenerate the PAW file. However, this problem isn't solved by this method.
2. viewtopic.php?f=8&t=3986&p=12328#p12328
The pawovlp value has been increased to 25 as suggested Eric. The calculation is running.
Has anyone else ever encountered such an issue? Any comments would be most appreciated.