On Nov 25, 2006, at 8:12 , Clark Lee wrote: > The same question. > Anyone else knows what's the sequence of the d-orbitals > (dxy,dxz,dyz,dx2-y2,dz2) are assigned in results from projwfc.x
the same answer, from: http://www.democritos.it/pipermail/pw_forum/2004-July/001148.html --- the order of m components of Y_{lm} is determined by routine "ylmr2": 1, cos(phi), sin(phi), cos(2*phi), sin(2*phi), .., cos(m*phi), sin (m*phi) where phi is the polar angle (x=r cos(theta)cos(phi), y=r cos(theta) sin(phi)) --- Paolo > On 9/5/06, aarti srirangarajan <ssaarti at jncasr.ac.in> wrote: Dear > PWSCF developers, > > Could anyone please explain the output of the program projwfc.x? > My question is how the values for m = 1,2,3,4,5 are assigned ( m > should be > -2 to +2) ? And in the output files for the PDOS for d-orbitals, > what is > the sequence of the data listed in it.(in terms of dxy,dxz,dyz etc.). > Thanking you in anticipation > Aarti > TSU,JNCASR --- Paolo Giannozzi, Democritos and University of Udine, Italy
