[Wien] NOSE thermostat (NaN & EFG - Error)

[Maurizio Mattesini]

Dear Peter


for some reason I've not received (in my mail account) these e-mails
from the wien mailing list, and that's why I sent again my e-mail. I'm
sorry for that!


I know that Fe is magnetic and that k-points should be increased...my
try was just the 1st-test MD run with wien2k, and wanted to be sure
that the easiest case was working properly...


Best regards

Maurizio Mattesini



*I don't quite understand why you send the same mail again ?*

*I guess I answered to you (the mailing list) and explained all
the "errors" you made for such a MD calculation.*

*http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-January/022270.html
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-January/022270.html>

*


*If these errors persist in a "good" calculation too, I'm willing to
look into it.*
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