archygu wrote:
> nbnd: acturally I do not know how to use this parameter if you don't know what the number of Kohn-Sham states is, you shouldn't start a calculation > nosym nosym is for special purposes only. Beginners shouldn't do anything special, just normal things. > nraise: how can we define one "nraise" step, it is the same as one time > step if we set nraise=1 it is. Do you need to perform molecular dynamics at a given temperature? if not, you do not need to know what nraise is P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
