[Pw_forum] Error message from scf calculation

[Duy Le]

I believe that you have asked us about the calculation for an
isolated atom sometimes ago. It was about C. You should have done the
same approach.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Fri, May 20, 2011 at 4:40 PM, Tram Bui <trambui at u.boisestate.edu> wrote:
> I'm so sorry I forgot the file:) here it is. And I have added the variables
> of : occupations='smearing', and degauss=0.01. And the calculation ran fine.
> It gave me a total energy value for Cs of 0.01301261 Ry. does it seem
> trustable?
>
> Thank you very much,
> Tram
>
> On Fri, May 20, 2011 at 12:06 AM, Paolo Giannozzi <giannozz at democritos.it>
> wrote:
>>
>> On May 20, 2011, at 24:34 , Tram Bui wrote:
>>
>> > "charge is wrong: smearing is needed". Would you please
>> > give me some information on how to solve this error?
>>
>> use smearing
>>
>> > I have enclosed the input file here
>>
>> >
>>
>> really?
>>
>> 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
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> --
> Tram Bui
>
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>