[Pw_forum] Wavefunction projections

[Lex Kemper]

Hello PWSCF community,

I have a brief question. projwfc.x projects the charge density onto 
atomic orbitals, which are Ylms time a radial coordinate. The brief 
question is what direction the Ylms are oriented with respect to. 
Suppose I have a crystal structure described by:

CELL_PARAMETERS (alat)
   5.614610000   -5.57421000   0.000000000
   5.614610000   5.574210000   0.000000000
   0.000000000   0.000000000  12.94533


then if I look at the d orbital, and the projection onto d_{xz}, is that 
along a1 (5.61,-5.57,0) or some other direction?

Thanks,

Lex Kemper
Department of Physics
University of Florida