[xcrysden] Wave unctions plot

[Tone Kokalj]

On Tue, 2013-02-05 at 16:37 +0100, Yves Limoge wrote:
> Y. Limoge
> 
> 		Dear All
> 
> I am trying to plot 3D isosurface wave functions obtained from a PWSCF + PP calculation. 

With PWSCF + PP calculation you need to create an XSF format file, that
contains the wavefunction (probably you mean the |psi|^2, i.e.,
plot_num=7 of PP). In XSF language, this means that the xsf file
contains the datagrid section (i.e. BEGIN_BLOCK_DATAGRID* /
END_BLOCK_DATAGRID*). Only then the Tools/Datagrid menu will be active.

Regards,
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

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