[Pw_forum] Error message from scf calculation
ttduyle at gmail.com
Fri May 20 23:02:58 CEST 2011
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
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
> Thank you very much,
> On Fri, May 20, 2011 at 12:06 AM, Paolo Giannozzi <giannozz at democritos.it>
>> 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
>> 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
> Tram Bui
> M.S. Materials Science & Engineering
> trambui at u.boisestate.edu
> Pw_forum mailing list
> Pw_forum at pwscf.org
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