On Wednesday 12 July 2006 18:13, Tim Teatro wrote: > I have been trying to get a C or Si (111) 2x1 surface to work in cp > for some time [...] got the following error: > .... > from rhoofr: total integrated electronic density > in g-space = 96.000000 in r-space = 96.000000 > [...] > from dspev_drv : error # 47 > diagonalization failed
it could be a problem in iterative orthonormalization. You should do a few steps with Gram-Schmid orthonormalization, or with a small time step, then move to iterative orthonormalization with a larger time step (the largest that makes the calculation stable). Did you do that? Paolo -- Paolo Giannozzi Phone: +39/050-509876 DEMOCRITOS and SNS Fax: +39/050-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy