[QE-users] PP calculations do not produce 3D xsf format

[Tone Kokalj]

On Wed, 2021-11-24 at 18:51 +0800, Jibiao Li wrote:
> Dear All
> 
> Here I am reporting a small bug in PP calculations using the
> following parameters
>                     plot_num = 0,
>                        iflag = 3 ,
>                output_format = 3 ,

output_format = 3 can be exceedingly slow for 3D, use output_format = 5
instead, which dill dump the data for the whole unit/supercell quite
quickly.

> I am sure that 3D xcrysden format with user a specified region does
> not work.

It should but it is exceedingly slow (see above). This has nothing to
do with the XSF format itself, but with the way the charge density is
calculated in such a case.

Regards, Tone
-- 
Jožef Stefan Institute, Ljubljana, Slovenia