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

[Léo Gaspard]

Dear Paolo,

Thank you for your answer, I would have two more questions concerning 
the projections written in the xml file.

First, even if they are not symmetrized, could I still use the square of 
their norm to plot the fatbands ?

Second, I am interested in doing some rotations between the projections 
in order to see the projection on an effective state (namely the Jeff 
spin orbit states in the TP approximation). But when I do so, I find 
that the results are not what I expect them to be. I am award that some 
codes add or remove a phase factor from the projections, and I was 
wondering if maybe the projections from QuantumEspresso were doing the 
same thing.


Best regards,

Léo Gaspard

Le 07/04/2022 à 12:29, Paolo Giannozzi a écrit :
> It seems to me that in the output we print the the square of the 
> projections, symmetrized, while the xml file contains the projections, 
> not squared and not symmetrized
>
> Paolo
>
>
> On Wed, Apr 6, 2022 at 4:38 PM Léo Gaspard <leo.gaspard at outlook.fr> wrote:
>
>     Sorry I forgot to add the files, they are attached in this mail
>     (the pseudo are the SC pseudo from PseudoDojo with PBE functional).
>
>     I noticed that it happens only for bands that are degenerate.
>     Could it be that the program does a rotation to print the
>     proj.dat.projwfc_up file and not for the atomic_proj.xml ?
>
>
>     Thank you,
>
>     Léo Gaspard
>
>     Le 06/04/2022 à 14:55, Paolo Giannozzi a écrit :
>>     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
>>
>
>
> -- 
> 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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