On Jun 23, 2009, at 11:29 , Vladan Stevanovic wrote: > where the code places the vacuum level in such calculations > (nonperiodic systems in a big cell) ? To formulate differently, > is it possible to compare directly KS eigenvalues from different > calculations ?
short answer: no. V(G=0) is calculated (finite or infinite systems doesn't matter) as described in the attached notes. CP and PWscf have a different definition of V(0) so you get the same eigenvalues, but displaced P. -------------- next part -------------- A non-text attachment was scrubbed... Name: plane_waves.tex Type: application/octet-stream Size: 32445 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090623/9e391ac7/attachment-0001.obj -------------- next part -------------- --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
