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

[Madhurya Chandel]

Respected Sir,

After following your instruction (In short it involves an scf calculation,
followed by a "bands" calculation where the desired k-path is specified),
bands.x is then used to extract the information from outdir and plotband.x
(or another plotting program) can then be used to plot the bands along the
selected path.)
 Still, I am getting some problem. it's not able to read complete k point.
I have  given 498 k point in my input file but while plotting its taking
only 35 Kpoint ( &plot_rap nbnd_rap= 245, nks_rap=  35 /).
 I am attaching the plot also.

One more doubt how to select deltaE value during band structure calculation?
what are the factors that affect the band structure calculation?


Thanking you

Madhurya

BITS GOA


On Fri, Sep 29, 2017 at 8:02 PM, Matic Poberznik <matic.poberznik at gmail.com>
wrote:

> Dear Madhurya,
>
>
> > 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.
>
> There is no capability in xcrysden for analyzing band structure (apart
> from the graphical k-path selection tool) the tools described on the
> link you provided use the CRYSTAL program as far as I know.
>
> How to plot bands with QE is demonstrated and described in example01 of
> pw.x. In short it involves an scf calculation, followed by a "bands"
> calculation where the desired k-path is specified), bands.x is then used
> to extract the information from outdir and plotband.x (or another
> plotting program) can then be used to plot the bands along the selected
> path. The density of states can be calculated with dos.x.
>
> To compare the cell parameters before and after vc-relax calculation I
> usually use qe-src/PW/tools/pwo2xsf.sh;
>
> pwo2xsf.sh -ic vc-relax.out > initial-cell.xsf
> pwo2xsf.sh -oc vc-relax.out > optimized-cell.xsf
>
> Or just check the output of the pw.x calculation.  Without knowing the
> specifics of what you are looking for this is the best I can do.
>
> Best Regards,
>
> Matic
> --
> Matic Poberznik
> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
>



-- 

*Madhurya Chandel*

*Research Scholar *

*Department of Chemistry *

*BITS PILANI, GOA campus*

*+91-7507546773*
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