Hi,
Sometimes if you compile on some architechures with the fast and
optimization
flags these bizzare problems can pop up. I haven't seen this problem but
similar errors of this type have occured when those flags are set. If this has
already been mentioned, I apologize for repeating it.
S
Hi,
I had the same problem...I posted it in April 2006 and it still is not
resolved.
Perhaps I'll post it again. n.b. I used the same architecture and
compiler as Hai Ping below but I didn't try version 1.3.
The option Diag.DivideAndConquer .false.
did not work in my case (nor did
The DOS and PDOS are calculated independently from the
self-consistent runs. What you need to do is to increase the
number of k-points in your Monkhorst-Pack mesh and
concurrently to increase sampling points and to decrease the
width of your Gaussan smearing. You can stop when you're happy
with wha
Hi
The energy in Siesta is not variational with the mesh. It is absolutely
convergent, though (the oscilations in energy decrease with the increasing
of the mesh). Take a look at http://arxiv.org/abs/cond-mat/0406424 (Figure
1) for an example with iron
Best regards
On Tue, 27 Jun 2006, Orl
On Tue, 27 Jun 2006, Orlin Blajiev wrote:
| Hi,
|
| I will appreciate if somebody tells me about the following.
|
| I have run two calculation with a difference in Mesh_cutoff only. The final
| energy of the higher Mesh_cutoff case is more positive. Is not it that energy
| should become more neg
Dear Siesta users,
I have problems, defining a hexagonal super cell. My cell
consists of 18 atoms and I just made it from a previous unit cell relaxed
calculation, therefore the atoms should be relaxed.
I define the cell as follows:
LatticeConstant 5.11128 Ang
Hi,
I will appreciate if somebody tells me about the following.
I have run two calculation with a difference in Mesh_cutoff only. The
final energy of the higher Mesh_cutoff case is more positive. Is not it
that energy should become more negative with the increase of this parameter?
MeshCutof
Hello Roberto Veiga
Thnx for send the web but my problem is this one
I observed one thing that how can we find the width of the Gaussian
broadening for Nanotubes bcos wen I chnage Gaussian broadening (0.02 to 0.20
eV) the DOS shape is t chnaged, specially the DOS at fermi level.
Any Woul
I can recommend this program warmly.
But I have a further question: how does the tube axis direction affect
the functioning of the ProcessorY -setting in parallel Siesta? Or does it?
Kind regards,
Toma Susi
Roberto Veiga wrote:
Dear Michael:
about generating coordinates of carbon nanotub
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