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
