[Q-e-developers] data of gipaw.x

[Davide Ceresoli]

On 04/29/2011 08:37 PM, Baowei Liu wrote:
> Dear QE Developers,
>
> I try to use gipaw.x to get the core charge density. With the
> GIPAW_example, I can not find how to save the charge density data from
> gipaw.x. I think the data in tmp/ is from pwscf calculation and
> there's no other data file saved other than nmr.out. How to get the
> all electron charge density or wave function data from GIPAW?
>
> Thanks and Best Regards,
> Baowei LIu
Dear Baowei,
     in the GIPAW method the core and AE wavefunctions are
not calculated explicitly, that is, they are not evaluated
or stored in any real/reciprocal space grid.
They are represented by non-local projectors terms acting
on wavefunctions. Therefore, you can't find them in the
tmp_dir.
However, if you are interested in the AE density in some
points of space, look at the hyperfine routine. There I
reconstruct the AE density at the nuclei positions.

Best,
     Davide