On Fri, 15 May 2009, Walter Cañón wrote:
Hi, my name is Walter and i download recently the latest version of SIESTA.
i know that the compilation to run siesta in parallel is quite difficult, so
i want to know if i have a pc with two quad-core processors, i have to
compile in parallel the
On Wed, 18 Mar 2009, Markus Kaukonen wrote:
Dear Siesta,
Dear email,
Question: I'd like to reproduce some VASP data (substitutional Pt on
graphene, 98 atoms)
using something as close as possible to VASP's Monkhorst Pack 4x4x1
Mesh, Gamma centered grid.
%block kgrid_Monkhorst_Pack
4 0 0
did you try
diag.paralleloverk T ?
Regards
Marcel
Marcel Mohr Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de Sekr. EW 5-4
TEL: +49-30-314 24442 Hardenbergstr. 36
the local part of the psp?
Cheers Marcel
Marcel Mohr Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de Sekr. EW 5-4
TEL: +49-30-314 24442 Hardenbergstr. 36
FAX: +49-30-314
have a look at the bottom of
http://www.uam.es/departamentos/ciencias/fismateriac/siesta/list.html
Marcel Mohr Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de Sekr. EW 5-4
TEL
dynamics)
Cheers
Marcel
Marcel Mohr Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de Sekr. EW 5-4
TEL: +49-30-314 24442 Hardenbergstr. 36
FAX: +49-30-314 27705
This was discussed at least 3 times in the last year.
Cheers Marcel
Hint: There is no switch in siesta for calculating the bulk modulus
On Tue, 10 Jun 2008, madani samah wrote:
Dear siesta users;
Please can any body tell me how to compute the bulk modulus and what are the
instructions to
linux) and do semiautomatically what is written in step 2.)
Cheers Marcel
Could you please explain me in details.
with regards
Sonia Mehra
- Original Message
From: Marcel Mohr [EMAIL PROTECTED]
To: SIESTA-L@listserv.uam.es
Sent: Wednesday, 30 April, 2008 5:26:56 PM
Subject: Re
http://www.uam.es/departamentos/ciencias/fismateriac/siesta/
On Tue, 6 May 2008, murali krishna wrote:
To SIESTA-L organizers,
I want to un-register from the e-mail list of SIESTA users.
Please kindly do the needful or write to me the procedure of how to un-register
Thanks all
Murali
Hello
On Wed, 30 Apr 2008, Sonia Mehra wrote:
I am working on MgO .Can anyone tell me how to plot e vs V curve .What all
changes I have to make in MgO.fdf to get the curve.
I would vary lattice parameter in fdf file, and do n calculations.
after that enter in command line:
grep olume =
Hello Roberto
I think it is just an error in your input file, e.g., you have
specified Number of Atoms 12 and you have only entered 10 coordinates.
Maybe post it here
Cheers Marcel
On Mon, 28 Apr 2008, Roberto Sapiens wrote:
I'm gettin the following error when running Siesta:
forrtl:
Dear Andrei, dear Vasili
thanks a lot for your shared knowledge.
Cheers Marcel
Hi!
2008/4/15, Marcel Mohr [EMAIL PROTECTED]:
The smaller energyshift, should in principle be better, and results in
larger basis size.
That's not true. It only has to be better for an isolated atom, who
in principle be better, and results in
larger basis size.
Which energyshift would you recomment in this case?
And can anyone explain to me, why the larger basis gives an overestimation
of the lattice constant?
Cheers
Marcel Mohr
Hi,
thank you for your reply
On Tue, 15 Apr 2008, Vasilii Artyukhov wrote:
2008/4/15, Marcel Mohr [EMAIL PROTECTED]:
The smaller energyshift, should in principle be better, and results in
larger basis size.
That's not true. It only has to be better for an isolated atom, who knows what
Dear list-members,
I checked the publications list to find papers that use SIESTA for the
calculation of vibrational properties of nanowires, but could not find any. (Only
nanotubes).
Does anybody know work on this topic?
Cheers
Marcel Mohr
In addition your k-point grid looks strange
siesta: k-grid:0 0 8 0.500
siesta: k-grid:0 2 0 0.500
siesta: k-grid:2 0 0 0.500
maybe try something like
siesta: k-grid:1 0 0 0.000
siesta: k-grid:0 1 0 0.000
siesta: k-grid:0 0
, Marcel Mohr [EMAIL PROTECTED]:
Dear Vikas, dear Andrei
to circumvent the error message and still use a pseudo with only L=2 one
could put these lines into your input file
%block Ps.lmax
C2
%endblock Ps.lmax
But I am not sure if this gives good results, so please check the physics
Dear Saswata,
and it looks like you use a huge unit cell. Is that really what you want?
(Remember, the lattice vectors are multiplied by the lattice constant)
Cheers Marcel
On Mon, 19 Mar 2007, Eduardo Anglada wrote:
Dear Saswata,
I think you don't have enough free memory.
Regards,
Dear Yurko
maybe have a try with COMP_LIBS=linalg.a.
Below is my arch.make which worked fine.
Regards
Marcel Mohr
#
FC=mpif90
#
FFLAGS= -w -O3 -tpp7
FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
FFLAGS_DEBUG= -g
LDFLAGS=-Vaxlib -static
COMP_LIBS=
RANLIB=echo
#
NETCDF_LIBS=
NETCDF_INTERFACE
Dear Yurko
have you also downloaded icc? You should compile scalapack Co with icc
ifort. Look in the mailing list for a guide written by sebastian le
roux.
And by the way, compile mpich 2.0 by yourself could help too.
On Wed, 7 Feb 2007, Yurko Natanzon wrote:
LAPACK=-lmkl_lapack
Marcel Mohr Institut für Festkörperphysik, TU Berlin
[EMAIL PROTECTED] Sekr. PN 5-4
TEL: +49-30-314 24442 Hardenbergstr. 36
FAX: +49-30-314 27705 10623 Berlin
On Tue, 9 Jan 2007, Rodrigo wrote:
Dear All
I am compiling siesta-2.0 into intel
Dear Tao
I'm not sure it helps, but maybe you have to set the -DMPI Flag when
compiling.
Maybe you should add the flag '$(DEFS)' in the lines with big F's:
'.F.o' and '.F90.o'
Hope that helps
Regards
Marcel
PS:
I used the intel mkls and didn't get siesta compiled parallel. Tell me if
it
Dear Sen
maybe the order of LIBS is wrong in your arch.make.
It should be $SCALAPACK $BLACS $LAPACK $BLAS .
Have you compiled BLACS and SCALAPACK with mpif77 ?
Regards Marcel
Marcel Mohr Institut für
Hi Chun,
you can try to run some simple mpi programm, like the cpi in examples
directory in parallel, to test mpi. You also can do a ' make testing' with
a smpd running on a different node.
Regards
Marcel
On Sun, 10 Sep 2006, Marcos Verissimo Alves wrote:
Hi Chun,
Do you mean that the
Hi Marcel,
You should use the same compiler. If you change from one to another the
compilation
is going to be a nightmare. It is possible but really, really tricky.
Regards,
Eduardo
OK, thanks. Now I think I did use the same compiler , only I used a
precompiled ATLAS library. (The
Hello all
I am trying to compile Siesta and required packages (BLACS, scalapack)
from scratch.
However do I have to use the SAME Fortran compiler for all packages?
Or can I use GNU f77 for BLACS scalapack and LaheyFujitsu lf95 for mpi
and SIESTA ?
Kind regards
Marcel Mohr
Hello Bipul
if you calculate some bulk material, (i dont know what sms means), the
unit cell seems to be to small, so you get an pressure outwards. Try to
increase your unit cell or use DM.VariableCell T
Marcel Mohr
Dear mousumi
in principle you have everything. However you need some more calculations.
You need the eigenvectors of your phonon under consideration and add them
to the unrelaxed coordinates. Then from the band structure of these, one
could say frozen phonon, displacements, you obtain the
.
Kind Regards
Marcel Mohr
Please find below some more details on my calculations:
PAO convergence:
==
PAO.energyshift Total Energy
meV eV
0.5 -2947.565291
1 -2947.552009
5 -2947.521170
10 -2947.445567
20 -2947.305253
40 -2947.072458
60 -2946.889202
80 -2946.719078
should
comment on that, as I don't have any experience with it.
Greetings
Marcel Mohr Institut für Festkörperphysik, TU Berlin
[EMAIL PROTECTED] Sekr. PN 5-4
TEL: +49-30-314 24442
Dear all,
I am looking for pseudos for Cd and Se. Preferably LDA and
non-relativistic.
None are listed in the database.
Thanks in advance
Marcel Mohr
Marcel Mohr Institut für Festkörperphysik, TU
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