Surface density of states

Posted on : June 23, 2018 (Sat) 03:29:43

by Noushin Omidvar

I'm a newbie in using this package and maybe my question is too trivial. But I want to know how one can calculate the local density of state using this package. Mainly I am concerned about applying it for the surface studies of binary alloys rather than bulk.
I would really appreciate it if you can help me with that.

[Re:03] Surface density of states

Posted on : June 26, 2018 (Tue) 02:51:22

by Noushin Omidvar

One more question, by the way, I want to know if all the energies in the output files are in Ry?

Thanks,
Noushin

[Re:02] Surface density of states

Posted on : June 26, 2018 (Tue) 02:48:45

by Noushin Omidvar

Thanks for your quick response.

Well, What I am specifically looking for is the site-specific density of state. Like determining a specific layer of atoms in the input file to have DOS only for them.

Noushin.

[Re:01] Surface density of states

Posted on : June 23, 2018 (Sat) 09:37:54

by Administrator

Dear Omidvar,

you can get the local density of state as well as the total dos using the "dos" instead of "go" as the first key of your input. You will obtain all the dos data as numerical data that you can plot using any kind of plotting software (the total dos can be plotted using "gpd" routine provided along with the package).

For such usages are described in detail in the document contained in "Band structure calculation using KKR-Green's function method" in this web site.

Best regards,

KKR administrator