[Pw_forum] charge density output format from pp.x

[Eric Germaneau]

I think this format is very similar to the electron density map file 
xplor format 
<http://www.pasteur.fr/recherche/unites/Binfs/xplor/manual/node312.html#SECTION001530000000000000000> 
or that one 
<http://cdnetworks-kr-1.dl.sourceforge.net/project/discus/Manuals/kupl_man.pdf> 
page 22.
I may have routines to read those files somewhere.
Give me some time to get them and I will send them to you by tomorrow if 
I find them.
Yours,


                Eric.




On 04/06/2011 10:36 AM, Tone Kokalj wrote:
> On Mon, 2011-04-04 at 16:25 -0300, jorge.gallardo at cab.cnea.gov.ar wrote:
>>> you can extract the charge density (with pp.x) in a number of different
>>> formats. For the relation between indices and positions in real space:
>>> http://www.quantum-espresso.org/user_guide/node23.html
>>>
>> thank you for you response.
>>
>> I tried to do something like that, but I cannot understand the content of
>> the file "al.rho.dat". I suppose that the density is in the big block of 6
>> numerical columns "DATAGRID_3D_UNKNOWN", but, How is ordered that block? ,
>> In what order should I read it?.
> I would suggest you follow the hint of Paolo, nevertheless, here is the
> order of how the datagrid is written:
>
> write(*,*) (((value(ix,iy,iz),ix=1,nx),iy=1,ny),iz=1,nz)
>
> for more specs, see:
> http://www.xcrysden.org/doc/XSF.html
>
> Regards, Tone
>

-- 
/Be the change you wish to see in the world
/ --- Mahatma Gandhi ---

Dr. Éric Germaneau <mailto:germaneau at gucas.ac.cn>

College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China

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