Dear Prefessor Giannozzi, Thanks for your suggestions. Now we am thinking how to save wavefunctions in real space. The two possible way as I know are the tight-binding method and wannier functional method. We already tried the tight-binding method. But the projection onto atomic orbitals sometimes behaves badly. Again I come here to ask for help from PWscf-experts. Can you (or anyone) tell me the best way to save wavefunction psi(ik, iband, ispin) on a grid of real space. Thanks in advance!
Best, Xuhui University of Illinois at Chicago > On Mar 16, 2011, at 1:11 , xuhui luo wrote: >> >> But what I would like to do is to taking inner product of (n,k) >> from one structure and (n',k') from another perturbed structure. >> Thus I need to read two set of wavefunction at the same time. >> Do you have suggestions to deal with this situation? > >> > > save wavefunctions in real space. It will be much easier: > no problems with ordering of k+G vectors > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222
