On Saturday 21 August 2010 00:07, Nguyen Doan Sau wrote: > In TB-LMTO-ASA, I don't have to optimize crystal structure, I just import > the crystal data from .cif or .ins or .res file. However, in quantum > espresso when I did the same way, the convergence seems very > slow or may be not converged.
by far the most common reason for bad scf convergence is incorrect input data. This is the first thing to verify. p. -- Paolo Giannozzi, Democritos and Udine University
