Necessary files could not be found in OLP_dir
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Hello.
When I use openmx to calculate the overlap matrix of the predicted material, the openmx.out file is not generated, but there are output files.
when in the inference step, it occur error as follow:
assert os.path.exists(os.path.join(OLP_dir, 'openmx.out')), "Necessary files could not be found in OLP_dir"
AssertionError: Necessary files could not be found in OLP_dir.
How can I solve it?
Thank you.
@yifei-zx
Please check if you have the latest version of overlap only OpenMX installed (https://github.com/mzjb/overlap-only-OpenMX). If not, please upgrade to the latest version. If you already have the latest version, please send me all output files from overlap only OpenMX except for the *.h5 file.
This problem was solved after I updated overlap only OpenMX to 3.9.9.
Thank you for your answer