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 two
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
Hi
I think you have to specify which wavefunction you want
WaveFuncKPointsScalepi/a
%block WaveFuncKPoints
0.0 0.0 0.0 from to
%endblock WaveFuncKPoints
Cheers marcel
Marcel Mohr
ocal 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-
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
On Mon, 22 Sep 2008, Adrain Zhou wrote:
Dear siesta user,
I have a user id and a password provided by siesta for
downloading siesta package. But when i try to download
siesta, then it shows 'not found'
page.
Same problem here. Wanted to upgrade to 2.0.1
Marcel
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
On Wed, 28 May 2008, Chol-Jun Yu wrote:
Dear Eduardo,
I used mpif77 as compiler for blacs and scalapack...
Dear Chol-Jun
it looks like the hen & egg problem. You need blacs and scalapack to
compile mpif...
I would get ifort, compile blacs & scalapack & mpi and with the
mpif90 compiled, c
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
Subje
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 krish
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 =" out
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 isolate
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
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
lattice constant.
How serious should I take this overestimated lattice constant?
Kind regards
Marcel
Marcel Mohr Institut für Festkörperphysik, TU Berlin
marcel(at)physik.tu-berlin.de Sekr. EW 5-4
TEL: +49-30
acknowledged.
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
688.550508
Along z the polarization is, as expected, 3 times larger. But what
happened to the other 2 directions?
It is not really important, but I would like to understand it.
Cheers Marcel
Marcel Mohr
Dear Andrey
On Mon, 15 Oct 2007, Semichaevsky, Andrey wrote:
Dear Siesta users,
I have two questions related to the calculation of the electronic structure of
In2O3 in Siesta:
1) The optimization of the atomic positions using the MD/CG method results in
very long runs
for 80 atoms using the
Hello Bipul
On Sat, 6 Oct 2007, bipul rakshit wrote:
hello Marcel,
I have only one doubt in the above thing. If consider i have 54 atoms in a
system. So in FC.fdf file its written
MD.FCfirst 27
MD.FClast 28
So the file.FC file contains 649 lines..
Yes
consider my calculation stop
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
Dear Vikas
You could delete the *DM file and restart.
However, your unit cell seems not ok?
I would say 6,0 has 24 atoms in the unit cell.
Cheers Marcel
Marcel Mohr Institut für Festkörperphysik, TU
correct me, if this is wrong. And maybe an additional question,
would that then be enough? (C with s,p and d basis functions)
Cheers Marcel
2007/7/4, Marcel Mohr <[EMAIL PROTECTED]>:
Dear Vikas, dear Andrei
to circumvent the error message and still use a pseudo with only L=2 one
cou
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
behind this. (I use one for C wi
Hi
[...] So if you are using this program, do you maybe know is it possible to
change the size of different atoms, for example to make H atoms smaller
than C atoms since it would be much more realistic.
It is indeed. You have to edit the file atoms.data where a size, a label (the
chemical sy
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,
Eduardo
l. (I wouldnt even find 120 atoms really
big, e.g. compare with doping concentrations).
Kind regards
Marcel
Marcel Mohr Institut für Festkörperphysik, TU Berlin
[EMAIL PROTECTED] Sekr. PN 5-4
TEL: +
Hello
the result from the FC calculations are written in the systemname.FC .
So for every step (6 for each atom) the FC grows larger by atoms> lines.
You can merge two FC files, but you have to watch for the correct order.
see MD.FCfirst and MD.FClast.
So if your calculation stopped, e.g., at t
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
#
N
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
BLAS=
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 work
Sophisticated guess from the error message:
check your netcdf library.
Or leave it empty.
Regards
On Fri, 22 Sep 2006, Tao K wrote:
Dear Siesta user,
These days I try to compile parallel Siesta-2.0 on a AMD-Opteron
cluster, but I always fail to do this and encounter a problem:
fortcom: Erro
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
completes without
errors.
I put the correct arch.make in the attachment.
Regards
Marcel Mohr
On Thu, 7 Sep 2006, Marcos Verissimo Alves wrote:
Hi Marcel,
Maybe it's best to use lf95 for everything, even with eventual
preprocessing (that means, if some files have to be preprocessed
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 nod
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 question
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 defor
.
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.
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
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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