[Pw_forum] Energy calculation for single carbon atom

[Duy Le]

for isolated atom, you need to perform spin-polarized DFT, and also
you need to fix occupation number by using Hund's rule(use occupations
card).
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Wed, Feb 9, 2011 at 2:56 PM, Changru Ma <crma at sissa.it> wrote:
> Hi Tram,
>
> Please have a look at the User's Guide first:
>
> http://www.quantum-espresso.org/user_guide/node50.html#SECTION0001110240000000000000
>
> Best wishes,
> Changru
>
>> Hi Everyone,
>>      I'm trying to run the total energy calculation for a simple cubic of
>> carbon, in which i'm using the lattice constant of 40 Bohrs (a.u) and the
>> E
>> cut off of 30 Ryd.  this should be a very simple calculation. when I used
>> K-points of 10x10x10, the calculation worked fine. However, I then wanna
>> try
>> with the K point of {gamma} and it kept giving me the error of " 1
>> eigensvalue is not converged". So my question is would you look at the
>> input
>> file and the (not-finished) out put file and let me know what might have
>> been my mistakes?
>>
>> Thank you and have a great week,
>>
>>
>>
>> --
>> Tram Bui
>>
>> M.S. Materials Science & Engineering
>> trambui at u.boisestate.edu
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>
>
> --
> Changru Ma, PhD Student
> SISSA and Theory at Elettra Group
> email: crma at sissa.it
>
>
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