Hello
I run on 6.1-serial. My pw.x scf runs ok with small size systems 2 atoms, but
nothing happens when scaled to 4x4 or 32 atoms. I let it run for more than an
hour and don't expect that the calculation takes that long.
>From the troubleshooting in User Guide I see it might be a floating-point
>error causing endless NaNs - how to handle for such exceptions?
As I can't provide the error output, I am not sure what details you need to
troubleshoot, but let me know if something is missing
Cheers, Hud
Dept. Chemical Engineering
University of Wyoming
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