[Re:03] Queries about the parameter file

Posted on : August 04, 2016 (Thu) 13:05:18

by Administrator

The steps to plot DOS is the following:
1) Perform self-consistent calculations ("go" mode). The the potential data will be stored in the file you specify in your input.
2) Calculate DOS by specifying "dos" instead of "go". It might be better to increase "bzqlty" valued to get a better quality of the plot. The potential file should be the same you used for the "go" mode. The output of the calculation must be redirected to another file. This can be done
specx < in/xxxx > out/xxxx
Here "in/xxxx" is the name of your input file and the file you store the DOS data
is out/xxxx (an arbitrary name).
3) Plot DOS using the command "gpd", which will be created by "make gpd":
gpd out/xxxx
Of course, your terminal should be prepared so that it works as an X terminal.

KKR administrator