Thanks a lot Prof Artacho..I will now work very hard to learn the fatband..
On Mon, Apr 27, 2015 at 1:02 PM, Emilio Artacho wrote:
> fatbands gives you that kind of information
>
> E
>
> On Apr 27, 2015, at 9:24 AM, Suman Chowdhury wrote:
>
> My question is, is it possible to identify the bands
fatbands gives you that kind of information
E
On Apr 27, 2015, at 9:24 AM, Suman Chowdhury wrote:
> My question is, is it possible to identify the bands arising out due to
> transition of electron from a particular orbital..Suppose I want to identify
> the bands due to the pi bonded p_z orbita
My question is, is it possible to identify the bands arising out due to
transition of electron from a particular orbital..Suppose I want to
identify the bands due to the pi bonded p_z orbital of graphene. Is it
possible in siesta..
On Mon, Apr 27, 2015 at 12:41 PM, Emilio Artacho wrote:
> Not su
Not sure what you mean, maybe you are talking about the
utility fatbands in the Util directory?
Emilio
On Apr 27, 2015, at 8:25 AM, Suman Chowdhury wrote:
> I am not talking about partial DOS...I want to know about partial band
> structure...I know how to calculate partial DOS by using fmpdos.
I am not talking about partial DOS...I want to know about partial band
structure...I know how to calculate partial DOS by using fmpdos.f...
On Mon, Apr 27, 2015 at 11:42 AM, wrote:
> Yes. It is easy to be done, thanks to Andrei Postnikov's utility fmpdos.f.
> You have to use as input the .PD
Yes. It is easy to be done, thanks to Andrei Postnikov's utility fmpdos.f.
You have to use as input the .PDOS output file of SIESTA and another
file where you include details on which partial DOS you want (atom and/or
orbitals).
> Dear User
> As we all know partial density of states can be ca
Dear User
As we all know partial density of states can be calculated easily by using
SIESTA...But in many papers I have seen partial band structure that is
which band is due to which orbital...is there any way to do that in SIESTA..
--
*Senior research fellow Dept. of Physics, University of Ca
