[Wien] weird error files in scf iterations

Fred Nastos nastos at physics.utoronto.ca
Thu Dec 9 01:50:11 CET 2004


> I observed weird error files during scf iterations. I ran a complex
> parallel calculation with 48 k-vectors. I found the error file for the
> running step xx was 4k, instead of empty, saying "ERROR in xx". This was

This is normal behaviour.  The files are created when the program
starts, and if the program exits cleanly it will remove the contents
of the error file.  If the program unexpectedly aborts, then the error
message is left, and sometimes it contains useful information.

> true for  every step in scf, such as lapw0, lapw1_#, lapw2_# (where # was
> the #th k-vector), core, mixer, sumpara. However, after xx was done, this
> 4k file became empty. After the whole scf was done, all error files were
> empty. I also verified it using the TiC example. Is this a normal behavior
> of scf? Did anyone observe it before?
> Thanks
>
> Shu Miao
>
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