[QE-users] Differences between projwfc.dat and atomic_proj.xml

[Paolo Giannozzi]

Please provide an example that can be reproduced of the discrepancies you
observe

Paolo

On Tue, Apr 5, 2022 at 3:07 PM Léo Gaspard <leo.gaspard at outlook.fr> wrote:

> Dear QuantumEspresso users and developers,
>
>
> I am trying to parse the atomic_proj.xml file in order to get the
> projections of the wavefunction on the atomic orbitals. I then computed
> the weight and compared it to the one reported in the
> 'proj.dat.projwfc_up' file generated by projwfc.x (QE version 6.8).
>
> For some projections it worked very well, but for other it did not and
> the weight was very different.
>
> As an example, the projection on the 3rd atomic wavefunction for the 1st
> k-point and 12th band is -0.100392648675825 -0.08369317912931304i ,
> which gives a weight of ~0.0171 whereas in the 'proj.dat.projwfc_up'
> file, the weight written is 0.2336877541.
>
>
> Is there any explanation as to why these two values are not the same in
> both files ?
>
>
> Best regards,
>
> Léo Gaspard,
>
> PhD Student, LCPQ - Toulouse
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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