[Pw_forum] problem with vc-relax

[Paolo Giannozzi]

On Tue, 2014-06-24 at 17:25 +0200, Paolo Giannozzi wrote:
> On Tue, 2014-06-24 at 19:47 +0600, Khalid Ibne Masood Khalid wrote:
> 
> >      Error in routine stop_exx (1):
> >      dft is not hybrid, wrong call
> 
> remove line
>             exxdiv_treatment = 'gygi-baldereschi'
> it is meaningless except for hybrid functionals

well, it is meaningless, but it is not the problem. 
Option "pot_extrapolation='none'" is the problem: it 
has a bug that will be fixed soon. In the meantime,
use pot_extrapolation='atomic', or nothing (default is
'atomic')

P.
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222