[xcrysden] Drawing of Different planes in a Unit cell Using XCRYSDEN?

[Gabriele Sclauzero]

Il giorno 21/lug/2010, alle ore 13.33, vicky singh ha scritto:

> Dear Prof. Sclauzero
Not yet Prof., if I'll ever become such :)


> sorry I could not understand the meaning of your statement
> 
> 'If you want other planes you must either rotate your system in the PWscf calculation or use the 2D plot mode of pp.x, which allows to select an arbitrary plane and uses FFT interpolation.'

I meant that you have to rewrite your pw input file (changing ibrav, celldm, nat, atomic positions... whatever needed), i.e. build a supercell such that the crystallographic direction you are interested in will coincide with one of the 3 cartesian axes.

GS

> 
> what is the meaning or rotation here. could you please explain.
> 
> with regards 
> vickysingh
> research student, Bangalore
> On Fri, Jul 16, 2010 at 1:33 PM, Gabriele Sclauzero <sclauzer at sissa.it> wrote:
> Dear Sonu,
>    as far as I know, from PWscf data in 3D format with xcrysden you can draw only planes perpendicular to one of the three crystal axis, hence planes corresponding to FFT planes. You have as many planes as the FFT planes corresponding to the basis set of your calculation (grep FFT in the pw.x output file). If you want other planes you must either rotate your system in the PWscf calculation or use the 2D plot mode of pp.x, which allows to select an arbitrary plane and uses FFT interpolation.
> 
> HTH
> 
> GS
> 
> 
> On 07/14/2010 07:48 AM, sonu kumar wrote:
>> Dear All,
>> 
>> 1).
>>     Is it possible to draw planes in a unit cell using    
>>     XCRYSDEN?
>> 
>> 2).
>>     How can i draw different  planes? 
>> 
>>  I am using Quantum Espresso with Xcrysden.
>> 
>> -- 
>> Sonu Kumar
>> 
>> Phd Student
>> Physics Department
>> Indian Institute of Technology 
>> Delhi-110016, India
>> web:-http://www.iitd.ac.in/
>> 
>> _______________________________________________
>> XCrySDen mailing list
>> XCrySDen at democritos.it
>> http://www.democritos.it/mailman/listinfo/xcrysden
>>   
> 
> 
> -- 
> 
> Gabriele Sclauzero, EPFL SB ITP CSEA
> PH H2 462, Station 3, CH-1015 Lausanne
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
> 
> 
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden


§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/xcrysden/attachments/20100721/1bb45de4/attachment.htm 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 1753 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/xcrysden/attachments/20100721/1bb45de4/attachment.bin