Dear Marcos:
Yes, I know the SingleExcitation feature, and I have used it. But the
manual does not give any guarantee that it works and does not explain
it. I guess I will have to go into the source codes to add or modify it
so that the occupations are read-in. If you know VASP, you will see what
I want.
By the way, I also like vim very much. I use it under Windows and under
Linux.
Luiz
Marcos Verissimo Alves wrote:
Hi Luiz,
I might be wrong, but as far as I know siesta has no such option. The
option I know that could approach what you want the most is the
SingleExcitation, where one swaps the populations of homo and lumo of the
given system in order to approximate an excited state. What is it exactly
that you'd like to do? To keep a certain state constantly occupied during
your calculation?
Regarding the language of the list, the official language is english. I
guess many of us do read/write/speak more that two languages, but most
probably the only one in common to ALL is english...
Marcos
Hi:
Would someone explain me how to alter the occupation of the one-electron
states. With VASP I know how to do it (it is in the manual). With SIESTA it
should be even simpler.
L G Ferreira
PS - I do read Spanish
