[Wien] plot isodensity contours

[Javad Hashemifar]

Dear Amel Bouhadi,
The charge density on every arbitrary plane can be calculated by using lapw5
and the results will be saved in case.rho. so you can easily calculate
separately the charge density of both systems and the separate case.rho will be
ontained. ny using origin you can draw each file or the difference betwen them
separately.
But if you want to use rhoplot to do it, by using some tricks it may be
possible. By using the switch SUB in case.in5 the difference density (so called
spin density) of the files case.clmvalup and case.clmvaldn will be claculeted.
hence by editing the file lapw5.def you can change the case.clmvalup to the
LiFePO4.clmval and the case.clmvaldn to the FePO4.clmval and then by running
"lapw5 lapw5.def" (with switch SUB in case.in5) the difference electron density
between these two systems will be calculated easily and will be saved in
case.rho. then by using rhoplot (or any other interested graphic software like
origin) the isodensity countor plots can be calculated.
however to can do it, the two systems, most probably, should have the same LM
expansion of the charge density (I am not sure).
Best regards,
Javad Hashemifar

--- bouhadi amel <bouhadi_amel at yahoo.fr> wrote:
> Dear wien users
> I am a beginer with wien2k, I calculated separately the electron densities of
> LiFePO4 and FePO4. But my goal is to visualize the isodensity contours of the
> difference between LiFePO4 and FePO4, in case where I use : (1) RHOPLOT
> program  or/and (2) ORIGIN program or others.
>  
> Thank you in advance
>  
> A. Bouhadi
> 
> 		
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Javad Hashemifar                                      phone : ++49-30-8413 4804
Permanent : Physics Department, Isfahan University of Technology, Isfahan, Iran
Current : Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin, Germany
e-mails:  hashemi at fhi-berlin.mpg.de          &          hashemifar at ph.iut.ac.ir
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