[Pw_forum] Activate properties option in xcrysden to check structural parameters

[Madhurya Chandel]

Respected Sir,

Thanks for your reply. I was following this instruction (
http://www.xcrysden.org/doc/crystal.html#__toc__24 ) to check my structural
and other details (mainly lattice parameter and band structure) via
properties option.
I have optimised my structure using pw.x command with vc-relax calculation
and then open that structure in xcrysden. After that I tried to check the
other details but that properties option inactive.
You are right about
 : Where it is stated that the properties menu is meant solely for CRYSTAL
GUI. (It can only be used with an output of a calculation with the
CRYSTAL program).
After your comment I realised.

 I checked in pp.x file, there mainly we can calculate charge density
related properties.
So can you please help me?

Thanking you

With regards
Madhurya

On Fri, Sep 29, 2017 at 7:00 PM, Matic Poberznik <matic.poberznik at gmail.com>
wrote:

> Dear Madhurya,
>
> > Respected Users
> >
> > How to activate properties option in xcrysden to check the structural
> > parameters?
> > I check on xcrysden user guide but somehow that's not working.
>
> The menu descriptions are available here:
>
> http://www.xcrysden.org/doc/menus.html#__toc__61
>
> Where it is stated that the properties menu is meant solely for CRYSTAL
> GUI. (It can only be used with an output of a calculation with the
> CRYSTAL program).
>
> Various properties calculated with QE can be written in an xsf format
> (set variable output_format to either 3 or 5 in the &PLOT namelist of
> pp.x) and then opened in xcrysden via Tools -> Data Grid. Hope this helps
>
> Best Regards,
>
> Matic Poberznik
> --
> Matic Poberznik
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
>



-- 

*Madhurya Chandel*

*Research Scholar *

*Department of Chemistry *

*BITS PILANI, GOA campus*

*+91-7507546773*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170929/8fea8f8a/attachment.html>