On Mar 25, 2010, at 11:09 , lfhuang wrote: > > |psi|^2 usually denotes the modulus of the wavefucntion, but from > the code projwfc.f90, there is > ...... > proj(nwfc,ibnd,ik)=ABS(proj0(nwfc,ibnd))**2 > ...... > DO nwfc = 1, natomwfc > psum = psum + proj (nwfc, ibnd, ik) > END DO > WRITE( stdout, '(4x,"|psi|^2 = ",f5.3)') psum > ...... > > does this mean that |psi|^2 just denote the sum over the moduluses > of the weighted atomic orbitals, and the overlaps between atomic > orbitals are not accounted? So |psi|^2 is not the modulus of the KS > orbital, am I right?
what are you referring to? to |psi^2| as printed in the line above? or to |psi^2| in general? the latter is 1 by construction; the former is < 1. What is printed is just a check, for your convenience. It tells you how well the projection over atomic states reproduces the Kohn-Sham orbitals P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
