[Q-e-developers] data of gipaw.x
davide.ceresoli at materials.ox.ac.uk
Fri Apr 29 21:57:06 CEST 2011
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
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
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.
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