[Pw_forum] charge density

[Axel Kohlmeyer]

On Fri, 18 Jul 2008, penghua wrote:

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PH> Thanks Vega Lew
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dear peng hua,

PH>  But the key point is which xy and corresponding z is in these 
PH> dates? Can I get an xmgr format as plot band in this example which 
PH> is easy to draw in Origin?

the key point is that _you_ should read the documentation.
the output file type is listed in the input and you can see
from the documentation of pp.x that the file you are (needlessly) 
quoting is written for the plotrho.x tool of QE. so if you want 
to see what that format contains, you have to look at what that 
specific tool reads.

the code that reads the data in starts at line 43 and with a little 
bit of common sense one can see that you have a 56 by 40 2d-mesh 
the first 56 numbers are the "x" values, the next 40 number the 
"y" values of the mesh and then the respective z data in lines 
along the x axis.

now all you have to do is to either teach Origin how to read this
(obviously nobody here seems to care much about origin), use 
a different output format that is more suitable, add a format
readable for origin to pp.x or use a different tool. 

the best thing about open source software is that you _can_ tweak
it any which way to need. but particularly if you want support
for some proprietary commercial software tool, your request may
not be met with a lot of enthusiasm and you may _have_ to do the 
tweaking yourself. ;)

if you do that, please don't forget to send in your tweaks, so 
that others can benefit from your efforts in the same way as 
you are currently benefitting from the everybody else's work.

cheers,
   axel.

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PH> ÔÚ2008-07-18£¬"vega lew" <vegalew at hotmail.com> дµÀ£º
PH> To draw a 2-D graph the only data needed is a group of XYZ.
PH> find xy and corresponding z,import it, and plot it. That's all
PH> 
PH> ....................
PH> 
PH> I really appreciate your help.
PH> 
PH> Sincerely yours
PH> 
PH> PengHua
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PH> 22Ôª³¬Öµ·¹Ãæ,8.5ÕÛ´¿Õä±ÈÈø,±Øʤլ¼±ËÍÍøÉϵã²ÍÓŻݶà
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PH> Explore the seven wonders of the world Learn more!

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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If you make something idiot-proof, the universe creates a better idiot.