[ase-users] Error in openmx calculations

Reza Behjatmanesh-Ardakani reza.b.m.a at gmail.com
Mon Jan 27 19:37:23 CET 2020


Hi,
I used the last stable version of ASE (3.19.0). It start openmx3.8
calculation but save output as openmx.log. After some calculations, ase is
looking for openmx.out which doesn't present:

FileNotFoundError: [Errno 2] No such file or directory:
'/home/reza/TS/openmx.out'

Please change default name of output to "openmx.out" in the ASE source code.

Thanks
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