[Pw_forum] convergence of SCF calculation of C6H8

[Ruibin Liu]

Hi all,

I tried to do a scf calculation of C6H8 (CH2CHCHCHCHCH2) with the optimized
structure:
6 -0.331356 1.896930 0.000000
6 0.315401 3.090807 0.000000
1 -1.423469 1.885035 0.000000
1 -0.225850 4.033166 0.000000
1 1.402796 3.149961 0.000000
6 0.331356 0.596764 0.000000
6 -0.331356 -0.596764 0.000000
1 1.423645 0.599232 0.000000
6 0.331356 -1.896930 0.000000
1 -1.423645 -0.599232 0.000000
6 -0.315401 -3.090807 0.000000
1 1.423469 -1.885035 0.000000
1 0.225850 -4.033166 0.000000
1 -1.402796 -3.149961 0.000000
I have changed the mixing beta several times and also adjusted some
coordinates to break symmetry, but the calculation still cannot converge.
What else should I pay attention to?

Thanks,
Ruibin
-- 
*Liu, Ruibin*
Department of Chemistry
Duke University
Durham, NC, 27708
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20121102/86455d5c/attachment.html>