is
pretty straightforward.
Good luck
Sincerely
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Chimie, Physique et Mat\'eriaux, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz
situated points
just around the minimum.
Good luck,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Chimie, Physique et Mat\'eriaux, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz
basis orbitals
and know which one belongs to which atom and which (l,zeta-)states.
Note that this will give you only the manipulated density matrix,
which has no guarantee to survive in this spin configuration after
some iterations.
Good luck,
Andrei
+-- Dr. Andrei Postnikov Tel. +33
.
Independently on this technical problem, and speaking about Ru ion,
I wonder how reasonable your results will be without a spin-orbit...
Good luck,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Chimie, Physique et
On 13/03/2008, at 20:36, Andrei Postnikov wrote:
| 1. Does somebody know whether there s a way to see from the .psf file if the
| core correction is included, and with which radius?
|
On Fri, 14 Mar 2008, Eduardo Anglada wrote:
| Just now there is no way, but I have all the info, of course
you need semicore or not)
depends so much on what you need (band sructure? phase diagram?
phonons? transport?) and in which systems (bulk metals? clusters?
organometallic molecules?)
Good luck
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine
.
And of course the fixed spin moment, if imposed, remains fixed
at each iteration (at the expense of introducing two Fermi levels,
also in each iteration).
Best regards
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique
tool
http://www.home.uni-osnabrueck.de/apostnik/download.html - DMtune
that will normally give you a better starting point for further
convergence than starting another spin configuration from scratch.
Best regards,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053
energy per atom, you divide your result by 8.
I don't quite understand in the same volume occupied by a single atom.
All all 8 atoms structurally equivalent?
Best regards,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University
On Thu, 19 Apr 2007, Yurko Natanzon wrote:
| Dear Adam Gali, Andrei Postnikov,
| thank you for explanation. Actually, I'm not interested in particular
| numbers, but want to observe changes in ionic charges of atoms,
| neighboring to dopant and the dependence of such changes on a dopant
that your calculation is wrong, though.
Just, better not to show these numbers to chemists...
Best regards
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie, |
| Laboratoire
Dear Saswata:
your calculation is not converged.
Reduce DM.MixingWeight; try DM.NumberPulay 2
Moreover check if you'd need more than one k-point,
in order to get convergence of forces.
Good luck,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053
files in you case:
the calculation of LDOS / PDOS is only done after the electronic
iterations loop is normally terminated, therefore you have
to achieve the convergence, or limit the number of iterations.
Best regards,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33
,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France |
+-- [EMAIL PROTECTED
0.00 0.00 0.00 from your HOMO to your LUMO
%endblock WaveFuncKPoints
(
make sure that you have
SolutionMethod T
)
and then vizualize them with Denchar.
Best regards,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University
. (The details of implementation might be different).
Best regards,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F
a tetrahedron integration
in Siesta... And a not very difficult one...
Best regards,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie, |
| Laboratoire de Physique des
regards,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France |
+-- [EMAIL PROTECTED
, at the expence of
overall precision. Probably that's OK in order to enforce some initial
convergence. The exact behavior and the balance of these factors is of course
up to a system in question.
Best regards,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France |
+-- [EMAIL PROTECTED] http://www.home.uni
utility to draw molecular orbitals,
| HOMO LUMO, etc.
Yes, with Denchar. See the documentation in Util/Denchar
and make executable in the main Siesta source directory with
make denchar.
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine
I further investigate the source of
| this discrepancy?
Marcel:
it can be deduced from your message that you have this problem
already in Gamma, and for the minimal cell.
Did you check the effect of k-mesh? The forces and force constants
may vary with it.
Andrei Postnikov
+-- Dr. Andrei
On Tue, 21 Nov 2006, Chu Chun FU wrote:
| Dear Postnikov,
|
| I could but, I didn't since in principle the result should not depend on the
| atom label ordering...
|
| Chu Chun
Dear Chu Chun,
What I mean is, if you for instance always set initial spin for type 2 only:
if your type 2 is Fe it
!
|
| We wonder if anybody had a similar problem before ? or any idea on the origing
| of this problem
| ?
Dear Chu Chun:
and do you set
%block DM.InitSpin
differently, depending on which type is Fe ?
Best regards,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053
Siesta output anyway.
I don't know what you are after in your study, but if I remember
correctly, in real life FePt is magnetic, so that when you switch on the spin,
this will affect your forces as well.
Hope this helps,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873
. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France |
+-- [EMAIL PROTECTED] http://www.home.uni
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France |
+-- [EMAIL PROTECTED] http
of forces over all atoms
be small enough), because it is essential for geting forces
and relaxation right.
Best regards,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie
| Error in Cholesky factorisation in rdiag
| Stopping Program from Node:0
|
| I don't know what is exactly the problem ?
A good chance that it is due to an error in input,
e.g. two atoms at the same place
Good luck,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873
in each spin channel, and so that the gaps overlap. In this case you
can probably draw a common Fermi level through this common band gap
quite meaningfully, even if the HOMO energies are different...
Does this correspond to your situation?
Best regards,
Andrei
+-- Dr. Andrei Postnikov Tel. +33
channel to show its corresponding Fermi level:
the splitting of two Fermi levels kind of represents the artificial
magnetic field which is imposed in order to enforce the fixed moment.
The average of both E_F doesn't make ay sense.
Best regards,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel
problem
|
| what can i do??? plz help me with this regard...
Try so set Diag.DivideAndConquer to F
as has been discussed many times in the list
Hope this helps,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University
.
You misprinted the label
AtomicCoordinatesFormat
for
AtomiCoordinatesFormat Ang
so your Ang entry was ignored, and Bohr taken by default.
Best regards,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de
within this supercell.
You ask about instructions to vibra -
the documentation file is in Util/Vibra/Docs
Best regards,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie
.
For the future: please choose more specific Subject line
when posting to the maillist (to facilitate subsequent browsing),
because what we are discussing has nothing to do with DOS in molecules.
Sorry.
Good luck,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul
somewhere in your system
(e.g., 3d atom or other defect). Then use the block
DM.InitSpin
to initialize exactly whatever you want; the other atoms
(not included in the block) will be non-magnetic on start.
Best regards,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053
phonons) are.
Good luck,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie, |
| Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France |
+-- [EMAIL PROTECTED
information in a sophisticated way (e.g., first 100 atoms
as you wish), look in
siesta-2.0/Util/pdosxml
for inspiration.
Good luck,
Andrei Postnikov
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University - Institute de Physique Electronique et Chimie
:
it assumes a single q-point in a presumable large supercell,
and smears out the peaks at frequencies (and with weights)
as provided by the vibrator.
Please find enclosed the source code and README.
Best regards,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053
to
the spherical harmonics part and has no relation whatsoever
with the radial integration. I also checked that the error
(deviation from zero of what must be zero) can be pushed down by
increasing e.g. the k-cutoff in matel, but quite slowly.
Best regards,
Andrei
+-- Dr. Andrei Postnikov Tel
test system included only (s,p) functions so far.
Please advise.
I'll put this new fix in the mailing list as well,
for the case someone would like to do more tests.
Best regards,
Andrei
+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+
| Paul Verlaine University
,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Institut fuer Festkoerperforschung - FZ Juelich, D-52425 Juelich, Germany |
+-- [EMAIL PROTECTED] - http://www.home.uni-osnabrueck.de/apostnik/ --+
On Fri, 15 Jul 2005, Sergey Lisenkov
send me back your criticisms and bug reports.
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Institut fuer Festkoerperforschung - FZ Juelich, D-52425 Juelich, Germany |
+-- [EMAIL PROTECTED] - http://www.home.uni-osnabrueck.de/apostnik
On Mon, 4 Jul 2005, xianghjun wrote:
| Dear Andrei Postnikov,
| I tried ene2bxsf, sometimes it works well, for example for factitial SCC Fe,
| however ene2bxsf fails for BCC Fe, as an example in siesta.
Dear H.J. Xiang,
thank you for your hint. It was indeed a not clean enough piece of code
On Sun, 26 Jun 2005, xianghjun wrote:
| Dear Andrei Postnikov,
| I have tried rho2xsf, and it works well.
| Now I want to plot the Fermi surface using Xcrysden.
| I learn that you have a program named ene2bxsf to do this job.
| Would you please send a copy of ene2bxsf to me?
| Thanks a lot
in diamond right, this is not so
lengthy calculation, so you can easily try different cutoffs.
With a good bulk modulus, it's a fair chance that you'll get the phonons
as well.
Good luck,
Andrei
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Institut fuer
to fall around a parabola,
however with huge fluctuations around, the reasons can be
bad convergency?
too few k-points?
too low MeshCutoff?
The usual suspects...
In principle, you should check the stability of your results
vs. k- and mesh cutoffs.
Good luck,
Andrei
+-- Dr. habil. Andrei Postnikov
,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Institut fuer Festkoerperforschung - FZ Juelich, D-52425 Juelich, Germany |
+-- [EMAIL PROTECTED] - http://www.home.uni-osnabrueck.de/apostnik/ --+
from the background charge
will be the same for these cases, independently on what we are doing
with the molecule inside the cell, but the I may have overlooked something.
Thank you ion advance,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351
a charged impurity in crystal
by taking a (large) cluster as a model for your crystal, and charging
the whole system, but I'm afraid this will create more problems than solve.
Sorry for discouraging comments, but hopefully they might help anyway,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov
mail,
at least it didn't go to the list).
For whoever is interested, I also have a tool to plot Fermi surfaces
from SIESTA data with XCrysden.
As you may figure out, a tool to transfer wavefunctions with XCrysden is
not yet ready.
Best regards,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov
1.002.84668 90. 90. 90.
Moreover for structure relaxation in a crystal you'd need more
k-points than one, and probably higher Mesh cutoff than default value.
Good luck,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Institut fuer
Hi,
it is well hidden in the documentation but true:
you should activate the block
WaveFuncKPoints
to make the program really write these coefficients.
Good luck,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Universitaet Osnabrueck
that basis function
won't overlap across the cell boundary.
Good luck,
Andrei Postnikov
On Tue, 1 Feb 2005, Aleksey Kletsov wrote:
| Why some of wave functions do not have imaginary coefficients (they
| are equal to zero)?
Because those you are looking at, are at k=0.
For other k values, they do.
Good luck,
Andrei Postnikov
, and this is why your matrix
becomes linear dependent, or whatever, and the diagonalization crashes.
| P.S. What is this B?
I don't know, nor have you to care about, once you fix your input.
Good luck,
Andrei
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Universitaet
,
no wonder the diagonalization crashes.
If you really need a dipole, put it in a large enough cell.
Good luck,
Andrei
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany |
+-- [EMAIL PROTECTED
gap.
Does your metal chain fulfil all these conditions?
And:
Do you really need OrderN for so small system?
Best regards,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany
2.00 r= 1.89/4p 4.00 r= 1.99/3d10.00 r= 1.19/4f .00 r= 1.49/
and acordingly for the basis (DZP seems to work fine). Hopefully this helps...
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Universitaet Osnabrueck - Fachbereich Physik, D-49069
calculation,
it seems I heard earlier that Siesta has a correction taking this into account,
so that large core radii are no more a problem.
With respect to Abinit, this might still be true
(again, does anybody know for sure?).
I think this is an important and sensitive issue.
Thanks,
Andrei Postnikov
optimized volume
and bulk modulus, than doing a full CG search.
| My object is to verify the BaTiO3 phonon properties and investigate the other
| perovskite ferroelectics.
Good luck. Check your electronic structure and bulk modulus against
already available calculation data.
Andrei Postnikov
the missing core contribution).
Nevertheless, you have to be careful to check that these difference
converge depending on your basis size, energy cutoff etc.
Hopefully this helps,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Universitaet Osnabrueck
In the attachment there is a short Fortran program I wrote
to manipulate PDOS files.
Good luck,
Andrei Postnikov
+-- Dr. habil. Andrei Postnikov - Tel. +49-541-969.2377 -- Fax .2351 ---+
| Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany |
+-- [EMAIL PROTECTED
63 matches
Mail list logo
