On Nov 27, 2006, at 12:23 , Guoying Gao wrote: > When I did scf calculation with experimental parameters > (experimental pressure 80GPa), the output file gave P=164GPa, > the bond length is near equivalent to that of experiment, why so > large diverge in pressure? > Anyone who knows the reason is welcomed.
one well-known potential reason is the slow convergence of pressure with respect to cutoff Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
