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yambo-code / yambo

This is the official GPL repository of the yambo code
http://www.yambo-code.eu/
GNU General Public License v2.0
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NaN in ns.kb_pp_pwscf_fragment_! #62

Closed sangallidavide closed 7 months ago

sangallidavide commented 7 months ago

From TianxiangQian:

I have finished the GW calculation. The log and report are attached in this email. But I meet the NaN problem again on my HPC. I find where NaN from. It is in the ns.kb_pp_pwscf_fragment_1 like this. image I have renamed ns.kb_pp_pwscf_fragment* (do not use them).

sangallidavide commented 7 months ago

The value of the G=0 and k=0 term of the pp_kbd variable is never used. So no problem if it is a NaNf