[Wien] Quantum dot with Wien2k code

[mourad boujnah]

Dear Wien2k user's,

I am starting to test the quantum dot with Wien2k code.
firstly i generate the structure of GaN Quantum dot with supercell 2*2*2
and the vacum 500bohr in 3 direction.
Attached the struct file and the error that i have during scf calculation,
if you have an idea o help me and solve this problem.
Thanks in advance


SETFF1' - ifft too small in xcpot3
 'SETFF1' - 2*(KKK+1) LARGER THAN IFFT PARAMETERS IN
XCPOT3
 'SETFF1' - KKK=   0   0   1

 'SETFF1' - IIx=   0   0
1
 'SETFF1' - IFFT=  48****   2
-- 
Mourad BOUJNAH
PhD Student in laboratory of magnetism and physics of high energy
Faculty of Sciences in Rabat - Morocco
Tel: *+212 **677316706*
Email: *boujnah.mourad at gmail.com
**"Research is to see what everybody else has seen, and to think what
nobody else has thought"*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130806/34627261/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: qd.struct
Type: application/octet-stream
Size: 10630 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130806/34627261/attachment.dll>