Yes, I compiled siesta-2.0.2 with Intel Fortaran v11 + MKL for parallel
version:
source /opt/intel/Compiler/11.1/038/bin/ifortvars.sh intel64
export MPICH_F90=ifort
make
No problems.
Ruslan Zhachuk
2010/2/27 Paulo Cesar Piquini
> Dear siesta users,
>
> I saw in the mailing list that there
Dear siesta users,
I saw in the mailing list that there are problems in compiling siesta with
Intel fortran version 11.x
This is also reported in the Intel forum, where the Intel guys say that they
will try to solve the bugs related with the FoX library in the new updates.
Has anyone been able to
The same thing happens to me. However, I managed to compile with g95 and its
libraries lapack and blas, run a job with larger mesh and a larger system.
Matheus Matos
> Date: Fri, 26 Feb 2010 10:26:38 -0500
> From: ovoz...@gmail.com
> To: SIESTA-L@uam.es
> Subject: [SIESTA-L] siesta 3
>
> Hi ev
>> 3) What happens to your calculation if you just set your orbital radii
>> to zero and use an energy shift of, say, 150 meV - in other words, if
>> you let the energy shift decide what the orbital radii will be? Also,
>> I don't get why you have a charge of 1.91 in your basis set when in
>> metal
Dear Akbar,
The module mpi_siesta should be included in the library libmpi_f90.a. In
my opinion, the error message simply means your libmpi_f90.a is probably
not a good one. I noticed that you are using the libmpi_f90.a library
compiled with your local machine. I'm not sure if that's a good id
Hi,all
I am trying to generate the Psuedopotential for C. What i get is as
follows:
XC
==> Output data in directory C.test-C.tm2.inp
I am not sure whether this XC is an error or just a warning. Does
anyone know this XC?
Xiao
Dear Mayya D.:
I am afraid that, at the moment, the kind of
systems that can be computed for quantum
electron transport using TranSIESTA
are those with two-terminals (not three).
We encourage you all, in any case,
to give us feedback on what features would
be useful for your work. Thanks for thi
Hi everybody,
I see people already use transiesta (i.e. siesta3) so I wonder if you
could help.
I've compiled siesta3 using the same options as siesta2 but having
troubles running it.
It works fine (in parallel too) for a small job, i.e. bulk with 2 atoms
in unit cell.
But for bigger jobs (s
Today when I am relaxing the atoms I found the size of
lattice shrank grammatically.
Shrank compared to what?
Be ready that when you change the Energy Cutoff the equilibrium lattice
constant would change.
Meanwhile, the forces on Ti atoms are not balanced at all.
Forces in bulk unit cell sh
here is the file
On Fri, Feb 26, 2010 at 8:00 PM, akbar jahangiri wrote:
> Dear Friends
>
> Thank you very much.
>
> The problem is not solved completely i was able to compile SIESTA in
> parallel mode but while running still the same output with too many liens
> which are saying SERIAL MODE are
Dear Friends
Thank you very much.
The problem is not solved completely i was able to compile SIESTA in
parallel mode but while running still the same output with too many liens
which are saying SERIAL MODE are there (as i checked on the node of clusters
which SIESTA was running ) that is true ;me
Dear friends,
I read manual & can`t understand how can I calculated TGNR with one bias on the
two ends & other to Third end.
Can I take volt-ampere-characteristics of this T-structure?
Can I do this with Transiesta?
Thank you in advance,
Mayya D. (Russia)
Dear friends,
I read manual & can`t understand how can I calculated TGNR with one bias on the
two ends & other to Third end.
Can I take volt-ampere-characteristics of this T-structure?
Can I do this with Transiesta?
Thank you in advance,
Mayya D. (Russia)
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