Intel reports a bug with version 8.1 , with version 8.0 produce no problems.
Hi,
I recently compile siesta 1.3, with MPI support (blacs, scalapack,
mpi libraries standard comes from debian 3.1), but when i run the program
with mpirun , siesta says it a parallel version and freeze mpirun:
[EMAIL PROTECTED]:~/t2/Vps$ /usr/bin/mpirun -np 2 /opt/siesta/bin/siesta <
sih
Please,
unsubscribe me from the mailing list.
Francesca
Dear SIESTA users,
I am actually in trouble with SIESTA, Indeed this is possible
I am using SIESTA in Ab-Initio MD simulations, on an IBM blade Center
(15 nodes, 2procs/node, 1Go/node)
My jobs are running successfuly, but only using 1procs/node this is
mainly due to my system (216
particule
Dear Mousumi,
in addition to what María and Aleksei said a comment on your input file.
You can use SZ to see whether the phonon calculation works or not.
However, don't expect good values for the calculated frequencies with this
poor basis. You want to use DZP with a 50-100meV EnergyShift for
re
Dear All,
I want to present a distribution of the valence electron density for
CNT.
This is my first time to use SIESA. How can I do that? Is there any
program for that?
Please let me know.
With Best Regards
Woo Youn Kim
On Tue, 10 May 2005, [iso-8859-9] Prof.Dr. Kemal ÇOLAKO^^LU wrote:
| Dear Siesta users and developers,
| We would like to see the pressure -dependence of elastic constansts on some
semiconductors.But for this, firstly we need to calculate the pressure
-dependence of lattice constants using Siest
Dear Mousumi,
What you need is a supercell, which you can create with fcbuild or by
hand. Each unit cell vector must be repeated an odd number of times,
for example 3x3x3.
Then tell siesta to displace only the atoms of one unit
cell (use MD.FCfirst and MD.FClast). The condition for a good dispersi
Dear Siesta users and developers,
We would like to see the pressure -dependence of elastic constansts on some
semiconductors.But for this, firstly we need to calculate the pressure
-dependence of lattice constants using Siesta.How can we enter the pressure to
see the effect on energy ?
Thanks
On Tue, 10 May 2005, Mousumi Upadhyay Kahaly wrote:
| Dear All,
|
| I am trying to get phonon dispersion relation for carbon in
| diamond structure.
|
| In order to get the dynamical matrix, I use " MD.TypeOfRun FC "
| which prints out one .FC output file.
|
| The input
Dear Maria, Steffi, and all,
Thank you very much for your response. I want to
calculate the general dispersion relation for my system;
not only the phonon modes at Gamma. So, for this, how to
use "vibra package"?
Secondly, I have seen the output file. The phon
Hi Mousumi,
the atoms are moved into positive and negativ directions during the FC
run. This double the number of elements in the force constant file (pos
and neg are averaged during the vibra run).
Just a warning: with the unit cell you can only calculate the phonons at
Gamma. If you want dispe
Dear Mousumi,
your calculation is right, just that siesta calculates for positive AND
negative displacements (see output file) which are later averaged by
vibrator. So you have:
2 atoms x 3 degrees of freedom x 2 signs = 72
Regards,
Maria
_
María Machón Valbuena
Institut für F
Dear All,
I am trying to get phonon dispersion relation for carbon in
diamond structure.
In order to get the dynamical matrix, I use " MD.TypeOfRun FC "
which prints out one .FC output file.
The input structure has 2 atoms per unit cell and there are 3
degrees of freed
Dear Chen,
try to use
MD.VariableCell .false.
yours,
Paulo Piquini
2005/5/9, Li-Ger Chen <[EMAIL PROTECTED]>:
> Dear All :
>
>I have done some simulation of transition metal dimer . The
> conclusion is good when using semicore configuration . But a cruel
> problem was rasing : the ce
Dear All :
I have done some simulation of transition metal dimer . The
conclusion is good when using semicore configuration . But a cruel
problem was rasing : the cell was keeping bigger !! for example , the
Nb dimer , initially I set cell be 15*15*15 Ang, that used 108 MB
memory ; then when
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