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
density plot
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samaneh
- Posts: 165
- Joined: Tue Jan 21, 2014 9:03 am
density plot
S. Ataei, PhD student at University of Tehran, Iran.
-
samaneh
- Posts: 165
- Joined: Tue Jan 21, 2014 9:03 am
Re: density plot
I attached the files.
Thanks
Thanks
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S. Ataei, PhD student at University of Tehran, Iran.
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Daniele Varsano
- Posts: 4213
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: density plot
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
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/
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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samaneh
- Posts: 165
- Joined: Tue Jan 21, 2014 9:03 am
Re: density plot
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
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.
-
Daniele Varsano
- Posts: 4213
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: density plot
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
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/
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/