[Pw_forum] the keyword in the pw.x

[Paolo Giannozzi]

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