Hi Hakim,
Perhaps, if you send your fdf file, it will be more easier to help.
Reza
On 11/14/12, Abraham Hmiel wrote:
> Hakkim,
>
> SIESTA will automatically detect the molecule, chain, slab, or bulk type
> depending on how close the images of each atom are across the x, y, and z
> dimensions of y
On 11/12/2012 09:36 PM, Oleksandr Voznyy wrote:
Hi Francesco,
here is my input file. I have 4.38A lattice constant, so 6.05A is
definitely some wrong value (it is probably the Cd-Cd distance but not
the lattice constant).
Alex.
Hi Alex, tested it, definitely needed the combination of 2 KB proj
Hakkim,
SIESTA will automatically detect the molecule, chain, slab, or bulk type
depending on how close the images of each atom are across the x, y, and z
dimensions of your simulation cell. This is done in the shaper.f
subroutine. If your unit cell is big enough in all 3 dimensions such that
no o
Hi,
You're probably using too large a box for its content, therefore
Siesta senses enough empty space surrounding your atoms and thinks
it is a (isolated) molecule.
R.
On Wed, 14 Nov 2012, Hakkim Vovusha wrote:
HI,
I am doing force minimization calculation (periodic system) in siesta an
Dear Hakkim
your problem in LatticeConstant or %block LatticeVectors. please sure that your
AtomicCoordinatesFormat is right (fractional or Ang,...)
best regards
homa
From: Hakkim Vovusha
To: siesta-l@uam.es
Sent: Wednesday, November 14, 2012 6:06 PM
Su
HI,
I am doing force minimization calculation (periodic system) in siesta
and I have found in the output Siesta: System type = molecule but i
need to change the molecule into bulk i.e. Siesta: System type = bulk.
Can any one help how to change these molecule into bulk.
with regards
hakkim
Hi Eduardo, Roberto, Jean Paul, Oswaldo, and others:
A small digression on software licences:
First, you have to make the distinction on what you mean by "Free":
1) You can say something is free because you didn't pay for it, this does not
imply any rights over the code, in source form or binar
Hi, I don't know if yesterday the archive was down, but today is working:
http://www.mail-archive.com/siesta-l@uam.es/
Tris
Dr. Tristana Sondon
Institut de Ciencia de Materials de Barcelona
Campus de la UAB
08193 Bellaterra, Spain
- Mensaje original -
De: "毛飞"
Para: siesta-l@uam.es
Env
