Dear Heiko Dumlich:
Thank you for your suggestions. I have checked the input file, it seems ok,
no spelling mistake and wrong structure. So what I should do is add *"%block
GeometryConstraints
position from 1 to 6 (This is the gold
number )
Dear Fen Hong,
you should freeze the gold atoms axis perpendicular to the plane. The
problem is that you just put one layer of gold atoms. This means there
are no more layers to counteract the force of the adsorbed molecule. If
there were more layers in your simulation then you would see a dif
In fact,I did not freeze it. You mean it is necessary to freeze it when do
the calculation? But finally we should unfreeze it,right?
On Thu, Jan 14, 2010 at 12:25 PM, Christopher Rowan
wrote:
> Maybe you want to freeze the gold surface atoms?
>
> Chris Rowan
>
> 2010/1/13 Min Gao
>
> Dear all,
Maybe you want to freeze the gold surface atoms?
Chris Rowan
2010/1/13 Min Gao
> Dear all,
> I was going to calculated the absorption energy. while during the
> calculation the surface was totally changed,Au-Au bond distance, the
> angle,even the shape of the surface. I attacted the inputfile a
Muchas gracias, Jose! One less thing to worry about on exploration
studies (although I have already performed them - it'll save me the
work of analyzing all the data, though :) )...
Marcos
On Wed, Jan 13, 2010 at 8:53 PM, Jose A. Torres
wrote:
> Dear Marcos:
>
> I have confirmed with the develop
Dear Marcos:
I have confirmed with the developer of that
part (Daniel Sanchez) and his answer is:
Yes, the same Ueff will give the same final
results. The current implementation follows
the work of Dudarev et. al. The plan is to
change it for a more rigorous implementation
in a future, though.
Akram,
In principle all you have to give siesta is the atomic coordinates and the
basis set. The kind of hybridization will come from self-consistency and
atomic relaxation. Pseudos should not depend on the kind of system you want
to calculate - in principle, it's a "one size fits all" element in
--- On Wed, 1/13/10, Vasilii Artyukhov wrote:
From: Vasilii Artyukhov
Subject: [SIESTA-L] TranSIESTA compilation: type of the actual argument differs
from the type of the dummy argument
To: SIESTA-L@uam.es
Date: Wednesday, January 13, 2010, 10:50 AM
Dear developers,
I'm getting the followin
Dear all,
I need help eagerly! I am working on polyacetylene and I want to know how
should somebody consider sp, sp^2 or sp^3 hybridization in calculation ( in
generating the pseudopotentials, in PAO basis or ).
I would be sincerely grateful if you could guide me.
regards;
Akram Keyhannezhad
Dear developers,
I'm getting the following error message when trying to 'make transiesta':
fortcom: Error: /mnt/raid-tsmaster1/artyukhov/soft/siesta-3.0-b/Src/dhscf.F,
line 717: The type of the actual argument differs from the type of the dummy
argument. [VSCF]
* call TSVHFix( ntm, nsm
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