On Apr 13, 2012, at 4:53 , Hanghui Chen wrote: > I notice a change in the subroutine offset_atom_wfc.f90 from QE 4.2 > to QE 4.3. > At line 60, in QE 4.3 an additional condition upf(nt)%oc(n) > 0 is > present while > such a condition does not exist in QE 4.2.
please see http://www.democritos.it/pipermail/pw_forum/2010-July/ 017622.html and the relative thread. Apparently this change was introduced as a workaround for cases in which two states with same value of angular momentum were present. 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
