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Hello,

I have performed a calculation using the LORBIT=12 option in order to obtain the site and lm decomposed projections of the wavefunction onto spherical harmonics using the PAW scheme. However, the output shows two values for each phase factor, does anybody know what do they mean?

Thanks.

- Jose Luis

they are the real and the imaginary part of the phase factor

Hi admin,

thanks for your quick answer. I am not sure if I understand it very well but... why the imaginary part of the phase factor vanishes in the case of Sz=0 (broken-symmetry, unrestricted calculation) and is always non-zero when Sz=1/2 (also broken-symmetry, unrestricted calculation)?

Greetings from Toulouse.

- Jose Luis

Never mind!

I was fooling myself since in the first case (Sz=0 calculation) the molecule is perfectly aligned to the lattice vectors while in the second case (Sz=1/2 calculation) it is not.

- Jose Luis