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

[Paolo Giannozzi]

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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