[Q-e-developers] [Pw_forum] offset in QE 4.2 and QE 4.3

[Paolo Giannozzi]

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