[Re:01] what the output file can give as an information???

Posted on : January 17, 2015 (Sat) 03:39:48

by Hitoshi GOMI

Hi Bibicha,

Because I do not know everything about it, please read "3.2 Output File" section of the manual and the output file itself.
ttp://kkr.phys.sci.osaka-u.ac.jp/pdf/akaikkr.pdf

Basically, the output file is arranged as follows:
* Calculation settings
* Imformations about bulk crystal
* Imformations about each components

For go calculation, you can find following properties in the output file:
* total energy
* spin and orbital moment
* density of states at the Fermi level
* core and valence charge
* hyperfine field

dos and spc calculations give you the infomations about (total and partial) density of states and band structure, respectively.

Hitoshi