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 _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
