[Pw_forum] Question on chdens and Xcrysden

[Jin Zhang]

Dear Iori,

I am not familiar with your problem. But I have plotted Wannier functions
using xCrysden's surf grid. You may want to check xCrysden's website for the
format of 3D data grid. Once you get it, editing xsf itself is pretty
trivial and straight forward.

Good luck!
Jin Zhang
On 3/29/07, Federico Iori <iori.federico at unimore.it> wrote:
>
> 'Morning to everybody!
>
> I have some trouble about the postprocessing in pp.x, and maybe some of
> you could give me some nice idea about:
>
> I use to calculate |PSI|2 for some of the state(of interest!) of my
> system, so HOMO, HOMO-1, LUMO etc...
> with pp.x
> and next to  plot them again with pp.x in order to achieve the right
> input format for Xcrysden.
> I do this for each separate state I calculate with pp.x (here the input
> file, that works!..):
>
> first step (pp.x @ pw_3.2)
>
> &inputpp
> prefix = 'scf'
> outdir = '${DIR_SCRATCH}'
> filplot= '${DIR_SCRATCH}PSI2.0${STATE}'
> plot_num=7
> kpoint = 1
> kband = ${STATE}
> /
> STATE = number of orbital I want to plot....
>
> next plot part:
>
> &inputpp
> /
> &plot
> nfile=1 ,
> filepp(1)='PSI2.0${STATE}' ,
> weight(1)=1.0 ,
> iflag=3 ,
> output_format=5 ,
> x0= 0.0 0.0 0.0 ,
> fileout='./PSI2_0${STATE}.xsf'
> /
>
> finally my question:
>
> instead having for each state one corresponding file.xf ("HOMO.xsf" and
> "LUMO.xsf" for example) and  to plot HOMO and LUMO separately for the
> same system with Xcrysden, is there the possibility to obtain only one
> file.xsf in order to plot the HOMO and LUMO on the same structure with
> Xcrysden??
>
> Have I been too unclear?
>
> Nevertheless, thanks in advance!
> cheers!
>
>
> --
> Federico Iori - PhD Student -
>
> INFM-S3 and Dipartimento di Fisica
> Università degli Studi di Modena e Reggio Emilia
> via Campi, 213/A - 41100 Modena - Italia
> www.s3.infm.it
> www.fisica.unimo.it
>
> phone: +39 59 2055283
> #1 fax n°:  +39 059 37 47 94
> #2 fax n°:  +39 059 205 5651
> email: iori.federico at unimore.it
>
>
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-- 
MSc
Dept. of Physics, Peking University
Beijing, 100871, P.R.China
Phone: 86-10-62768590
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