[Pw_forum] Question on chdens and Xcrysden

Federico Iori iori.federico at unimore.it
Thu Mar 29 10:32:12 CEST 2007

'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)

 prefix = 'scf'
 outdir = '${DIR_SCRATCH}'
 filplot= '${DIR_SCRATCH}PSI2.0${STATE}'
 kpoint = 1
 kband = ${STATE}
STATE = number of orbital I want to plot....

next plot part:

  nfile=1 ,
  filepp(1)='PSI2.0${STATE}' ,
  weight(1)=1.0 ,
  iflag=3 ,
  output_format=5 ,
  x0= 0.0 0.0 0.0 ,

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 

Have I been too unclear?

Nevertheless, thanks in advance!

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

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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