[Pw_forum] Energy calculation for single carbon atom

[Changru Ma]

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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