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

[Léo Gaspard]

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