Dear All.
When I do PDOS for my job, there is a problem. it shows that
Found nspin element
Orbital:(n.l.m.z.index.atom_index.species): 2 0 0 1 1 1 O
Orbital:(n.l.m.z.index.atom_index.species): 2 0 0 2 2 1 O
forrtl: severe (59): list-directed I/O syntax error, unit -5, file
On 11/15/06, Vasilii Artyukhov <[EMAIL PROTECTED]> wrote:
RTFM! Everything is said in the corresponding readme's of the libraries.
First, you should install MPI, then ATLAS (it is required for the
following), then MPIBLACS and SCALAPACK. Then, in theory, you can go for
SIESTA.
Don't forget to s
RTFM! Everything is said in the corresponding readme's of the libraries.
First, you should install MPI, then ATLAS (it is required for the
following), then MPIBLACS and SCALAPACK. Then, in theory, you can go for
SIESTA.
Don't forget to specify the "Add_" option when compiling the libraries and
to
Dear Sui Yang
have a look in a mail archive at sebastian le Roux, he has written a guide
for compiling all these libs.
you also need intel C- compiler
Regards
Marcel
Marcel Mohr Institut für Festkör
Hi Mouna,
I have calculated the dielectric tensor using Siesta, you can check the
details in J. Phys. Chem. B 2005, 109, 18010-18017.
In order to evaluate the dielectric tensor, you need to know the atomic Born
charges and the normal displacements. You can calculate them using Siesta.
To do so,
Dear SIESTA users:
I am a complete starter on parallel computing.And I have a basic question about
installation and the first run:
SIESTA needs to install external libraries before parallel compiling, however,
I don't know what's the proper sequence to install those libraries(MPI, BLACS &
SCALAP
Dear siesta user,
I would like to calculate the polarisability and hyperpolarisability
with siesta
did someone do that?
Or maybe did someone succeeds in calculating the dielectric tensor (I
think that we could have the polarisability tensor from that)?
Thanks
Best regards
Dear SIESTA users,
Is there someone who can share his Si and Fe : GGA-pseudopotentials !!
Best wishes,
Imad
**
Imad BELABBAS
PhD candidate
SIFCOM/ENSICAEN
6, Boulevard du Marechal Juin
14050 Caen Cedex
France
Tél : 33 2 31 45 26 54
You have to include the Au semicore states into your calculation if you want
to get some meaningful results. It is useless to do calculations for the 6s
only, as 5d electrons also participate in the bonding and cannot be treated
as core (which is what you're trying to do).
2006/11/15, Haiying He
Dear Haiying,
there was a discussion about Platinum pseudopotential on the mailing
list. Since Platinum has atomic number 78 and Au is 79, you can probably
treat them similarly. Mr. Javier Junquera gave the following file to
generate LDA pseudopotential for Platinum.
pe Platinum
On nov 14, 2006, at 11:42 PM, Haiying He wrote:
Dear Haiying,
I don't have such a pseudo. My shortest convination
of pseudo/basis set for gold is:
%Block PAO.Basis
Au 3 0.23116
n=6 0 2 E15.16639 3.56453
4.26384 1.58867
1.0 1.0
n=6 1 1 E1
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