On Jan 25, 2007, at 13:44 , Lawrence Lee wrote:
> In my example, some may use [Ne]3s1.5 for Mg. And you said that
> this is
> for computational convenience. Can you elaborate more on this point?
see atomic_doc/pseudo-gen.tex
> By the way, if this config is used, should I correspondingly set
Dear Paolo,
Thanks very much for your answering. But I still do not fully understand your
answers about fractional occupation.
In my example, some may use [Ne]3s1.5 for Mg. And you said that this is for
computational convenience. Can you elaborate more on this point?
By the way, if this config
On Jan 23, 2007, at 12:16 , Lawrence Lee wrote:
> (1) Comparing Rabe-Rappe-Kaxiras-Joannopoulos and Troullier-Martin
> pseudization, it seems that the former is simpler. But actually
> which one
> is better?
my impression is that RRKJ yields softer potentials than TM, but TM
always works, RRK
Dear all,
I have serveral questions about PP generation. Please forgive me if there are
any stupid question as I am a new in this field.
(1)
Comparing Rabe-Rappe-Kaxiras-Joannopoulos and Troullier-Martin pseudization, it
seems that the former is simpler. But actually which one is better? Do eac
