The ABINIT Users Mailing List ( CLOSED )

[Marek Veithen <Marek.Veithen@ulg.ac.be>]

Dear Wu,

it is absolutely possible to compute non-linear optical properties for 
hexagonal
systems. Please, send your input and pseudopotential files to my email
adress. I will try to fix your problem.

Best regards,
Marek

Wu Rongqin wrote:

> Dear all abinit developers
>
>  
>
> When I use abinit to calculate non-linear optics of ZnO in wurtzite 
> structure, the program stopped with following:
>
>  
>
> ioarr: data read from disk file t52o_DS4_DEN16
>
>  getkgrid : length of smallest supercell vector (bohr)=    9.769884E+00
>
>        Simple Lattice Grid
>
>  getkgrid : BUG -
>
>   The argument nkpt=     8, does not match
>
>   the number of k points generated by kptopt, kptrlatt, shiftk,
>
>   and the eventual symmetries, that is, nkpt=     4.
>
>   However, note that it might due to the user,
>
>   if nkpt is explicitely defined in the input file.
>
>   In this case, please check your input file.
>
>   Action : contact ABINIT group.
>
>  
>
> I checked the input files and found that everything is ok. So if it is 
> possible to calculate nonlinear optics for hexagonal system?
>
>  
>
>  
>
> Rongqin


--
Marek VEITHEN
Universite de Liege
Institut de Physique, Bat. B5
Allee du 6 aout, 17
B- 4000 Sart Tilman
BELGIUM
                                                                               
Phone : ++(32) (0)4-366.36.12
Fax   : ++(32) (0)4-366.29.90
E-mail: Marek.Veithen@ulg.ac.be