[Pw_forum] Error message from scf calculation

[Duy Le]

Sorry, I answer wrong question. Please ignore my previous email.
For your calculation, it is hard to tell because we don't know the
reference for the calculated total energy. On top of that, it should
not be POSITIVE. You should optimize the lattice parameter for Cs and
then calculate its cohesive energy. You can compare the cohesive
energy with experimental or other theoretical data.
--------------------------------------------------
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 5:02 PM, Duy Le <ttduyle at gmail.com> wrote:
> 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
>>>
>>>
>>>
>>>
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>>
>>
>>
>> --
>> Tram Bui
>>
>> M.S. Materials Science & Engineering
>> trambui at u.boisestate.edu
>>
>>
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>>
>