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LCAO
Date: 2013/07/11 14:55
Name: zahra

Dear all

I want to calculate LCAO coefficients for a bulk system.

I don't know how can I determinate number of states in each k point or energy range that LCAO coefficients is written.
. The number of k points is determinate by MO.Nkpoint keyword and num.LUMOs and num.HOMOs keywords are related
to HOMO and LUMO states are output in a Gaussian cube format and I don't need them.


Best regards
Zahra
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Re: LCAO ( No.1 )
Date: 2013/07/11 17:48
Name: T. Ozaki

Hi,

How to get the LCAO coefficients can be found at
http://www.openmx-square.org/openmx_man3.7/node80.html

Regards,

TO
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