density plot

Run-time issues concerning Yambo that are not covered in the above forums.

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samaneh
Posts: 165
Joined: Tue Jan 21, 2014 9:03 am

density plot

Post by samaneh » Tue Sep 23, 2014 11:40 am

Hello Daniele,
I plot 2D density using xcrysden but
it is not right it shows just the primitive cell!!!
Thanks for your help.
S.Ataei, University of Tehran
S. Ataei, PhD student at University of Tehran, Iran.

samaneh
Posts: 165
Joined: Tue Jan 21, 2014 9:03 am

Re: density plot

Post by samaneh » Tue Sep 23, 2014 11:41 am

I attached the files.
Thanks
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S. Ataei, PhD student at University of Tehran, Iran.

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Daniele Varsano
Posts: 2097
Joined: Tue Mar 17, 2009 2:23 pm
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Re: density plot

Post by Daniele Varsano » Tue Sep 23, 2014 12:33 pm

Dear Smaneh,
the density is periodic. So you can replicate it. You can either uses software that do the job (xcrysden should do it), or use the quantum-espresso tool as it is exactly the same density that comes from the quantum espresso calculation.
NB> please submit your post in the appropriate section, there is a forum dedicated to ypp.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

samaneh
Posts: 165
Joined: Tue Jan 21, 2014 9:03 am

Re: density plot

Post by samaneh » Tue Sep 23, 2014 3:13 pm

Dear Daniele,
Thanks but I think you did not understand what I mean!!!
I mean that it plots the primitivecell just like the plotting the
QE inputfile and it does not plot charge density?1!!!
Best
S. Ataei
S. Ataei, PhD student at University of Tehran, Iran.

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Daniele Varsano
Posts: 2097
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: density plot

Post by Daniele Varsano » Tue Sep 23, 2014 3:21 pm

Dear Samaneh,
charge density is there, in the file you post.
In order to plot it please follow the documentation of the xcrysden software.
Here is for 2d data:
http://www.xcrysden.org/doc/density.html
I do not have xcrysden installed, so I do not know if there are other problem.


Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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