[Wien] Quantum dot with Wien2k code

[Stefaan Cottenier]

> 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.

500 bohr is enormous...! Remember that vacuum is expensive in a LAPW 
code (and in a plane wave code as well). The basis functions are defined 
over all space, even if there are no atoms there. Your cell with vacuum 
will take about the same amount of calculation time as the same cell 
filled with atoms. With 500 bohr of vacuum, your cell is equivalent in 
size to one that contains 1 million (!) atoms -- larger than anyone ever 
tried with DFT. I hope you have the fastest supercomputer in the world ;-)

Either you have to use much less vacuum (at the price of introducing 
spurious interactions between the dots) or you switch to a code with a 
localized basis set, where vacuum is cheap.

Stefaan



> 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 <mailto:boujnah.mourad at gmail.com>
> _/"Research is to see what everybody else has seen, and to think what
> nobody else has thought"/
>
>
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