Mariana,
Cada átomo de sodio tiene un electrón, entonces NetCharge 0.8 remueve 0.8
electrones, y quedan 0.2 electrones. SIESTA añade una densidad uniforme a
la supercelda para compensar la carga neta del sistema, para hacerlo
neutral. Por eso, hay que converger el tamaño de la supercelda en la
d
Dear Andres:
Thank you so much for such a good contribution!
We will immediately try and test your bug-fix and probably incorporate
it to the next SIESTA distribution.
Again Gracias!
Yours,
The SIESTA Team
--
Jose A. Torres, Ph.D.
Manager of the SIESTA Software
On Thu, Jun 11, 2009 at 5:11 P
Hola a todos:
Yo estoy trabajando con una lámina de Na que la describo con un único átomo
y condiciones periódicas, con lo cual es como si tuviera un plano infinito.
A este sistema le asigno una carga NetCharge 0.8 para emular iones de Na+.
Parece que siesta realiza los cálculos con 0.2 electrones
Dear SIESTA Community and Developers,
I have located a small but important bug in the verlet2 subroutine
implemented in the SIESTA code, which affects its performance when running
in parallel mode. The verlet2 subroutine is part of the dynamics.f file
and is employed to run standard microcanon
I've been using SIESTA (with VIBRA) lately to calculate the vibrational
frequencies of brucite (Mg(OH)2) at the gamma point. When I compare the
results with some I have using CRYSTAL06, not only are some of the
frequencies very different, but there is no degeneracy in the SIESTA
calculations (see b
Sorry the previous message (Fermid: qtot,sumq= 2687.99736 NaN),
I had messed up with compilers, now siesta 2.02 works fine.
Markus
Dear Siesta,
I'm trying to run a two crossed nanotube (14,0) calculation with ~672
atoms and diagonal solution method (the full input fdf-file below).
Getting the following error with a computer that should have plenty of
memory (10GB) and with Siesta 2.02
I tested additionally taking either of the
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