[Pw_forum] Energy calculation for single carbon atom

Tram Bui trambui at u.boisestate.edu
Wed Feb 9 20:39:57 CET 2011

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110209/8a2df1d6/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: C.in
Type: application/octet-stream
Size: 546 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110209/8a2df1d6/attachment.obj>

More information about the users mailing list