[Pw_forum] problem with vc-relax

[Khalid Ibne Masood Khalid]

Thank you sir,
Thank you very much for your reply. Yes it is working right now.

On 6/24/14, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
> 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
>
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