Dear Riccado,
Thank you so much for your help. It worked.
On 11 Mar 2016 14:21, "Riccardo Rurali" <[email protected]> wrote:
> Dear Zaw Myo Win,
>
> >>>> When I run denchar for drawing wave function for C60, I met
> one problem. That is the repeated wave function image in the same file. I
> mean I drew two C60 wavefunction with denchar. But I saw more than two C60
> wave function in a single cube file. They are like a mirror of original
> C60. I tried to change the Denchar.MinX ,
> Denchar.MaxX, Denchar.MinY, Denchar.MaxY, Denchar.MinZ, Denchar.MaxZ. But
> they are still repeated in cube file. Please kindly see the input file and
> one cube file. Please kindly help me solve this problem.
>
>
> It looks your diagnosis of the problem is correct, just you didn't reduce
> enough the box limits.
> Try using exactly the cell size you use in your Siesta calculation, such
> as:
>
> Denchar.MaxX - Denchar.MinX = 9.135700 / 0.529177 Bohr
> Denchar.MaxY - Denchar.MinY = 15.578000 / 0.529177 Bohr
> Denchar.MaxZ - Denchar.MinZ = 16.376700 / 0.529177 Bohr
>
> and you should the correct number of C60.
>
> Notice that if you want to see also the atoms, beside the charge density,
> their absolute coordinates should fall inside the box. This, on the the
> other hand, is not required to visualize the wavefunction, because denchar
> knows about the periodicity of your system, thus any box of the size of
> your simulation cell, wherever in space, should display the wavefuntion
> you're looking for.
>
> Riccardo
>
