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NEGF
Date: 2012/05/25 04:01
Name: Lida


Dear Openmx developers,

I have a question regarding NEGF calculations. I have used NEGF for different systems and it has worked perfectly. However, for a particular system (Bi based NW), the NEGF eigenvalue solver gives "nan" value for Mulliken population. The normal SCF calculation (Band eigenvalue solver) works fine for this system. I have changed temperature value and tried
different basis sets, but the problem is not solve. I will appreciate any advise to solve this problem.

Thanks in advance,
Lida
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Re: NEGF ( No.1 )
Date: 2012/07/21 09:31
Name: T.Ozaki

Hi,

If you still have the problem, could you post your input files?

Regards,

TO
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