[Pw_forum] convergence of SCF calculation of C6H8

[Paolo Giannozzi]

On Fri, 2012-11-02 at 14:22 -0400, Ruibin Liu wrote:

> I tried to do a scf calculation of C6H8 (CH2CHCHCHCHCH2) with the optimized structure [...]  the calculation still cannot converge.

I have tried your data for a smaller cell (25x25x25 a.u.) and it
converges without any problem

P.

-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy