[Re:03] How to Use

Posted on : September 28, 2014 (Sun) 23:59:10

by Hitoshi GOMI

Hi Yamamoto,

> I think that it is used to do a lattice parameter relaxation!!
Why do you think so?

At least, there is a statement that "ngo" is "何もしない" in japanese manual.
(Note that "何もしない" means "do nothing" in japanese.)

KKR-Green関数法によるバンド計算(in japanese)
ttp://kkr.phys.sci.osaka-u.ac.jp/pdf/akaikkr_j.pdf

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The most stable structure can be found from the total energy.
Please refer to the "fe_latt" file in the "in" directory and page 17-18 of the following slide.

KKR GREEN'S FUNCTION METHOD MACHIKANEYAMA2000 (AKAIKKR) KKR Hands-On
ttp://www.slideshare.net/cms_initiative/akai-kkr-handson2

Hitoshi