Dear Varsha Goyal,
Try to calculate charge density with XCrysDen (first download and
install from http://xcrysden.org) as described in the User Guide.
regards,
Yurko
2010/9/7 Varsha Goyal email.varsha at gmail.com:
Dear Prof. Blaha,
It is to bring to your kind notice that while working on TiC
Another possibility to fix this error is to add
-I/opt/path-to-your-mkl/include
to FP options.
2010/8/30 Maxim Rakitin rms85 at physics.susu.ac.ru
Dear Lagoun,
I also met this problem during compilation of WIEN2k v10. The problem was
easily fixed when I sourced mkl environment file (in my
Thank you for the answers. The problem now becomes more clear to me.
The question is then how to do a realistic charged cell calculation
with meaningful energies taking account of the effect of a potential
shift? If vacuum is available one can determine the potential shift
and correct; one
Thank you for the replies. I thought that such a correction was
already done in Wien2k. I should have noticed the warning in case.scf0
file:
:WARN :CHARGED CELL with -1.000
an energy correction like C Q**2/(L eps) is not included
(PRB51,4014; PRB73,35215)
I'm not sure if I
Dear Prof. Blaha,
I have another question on the topic. Does this problem also affect
the other quantities such as electron density, DOS and forces? If I
need to perform a geometric optimization after I have added a charge,
should I also apply the correction to the forces in order to get the
Dear Prof. Blaha and Prof. Marks,
Thank you for your replies.
I'm afraid about the following thing: the Markove-Payne-like (Phys.
Rev. B 51, 4014) correction you propose should cancel the error which
exists due to the repulsion of charged defects in the periodic crystal
and results in some
Dear Wien2k users and developers,
I'd like to refresh the discussion about the total energies of the
charged cells which took place three years ago:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-January/008711.html
I'm trying to calculate the formation energy of the Hydrogen vacancy
in
Sometimes I have this problem after I use w2web in GNOME or KDE
running via NX (it's a protocol which allows to run remote X session).
After I close the session, the w2web starts to create many processes
and consume 100% CPU.
The solution I use is to killall w2web and restart it again.
2010/2/11
in
nuclear and electronic charges, I think mixer tries to keep the cell neutral.
regards
On Tuesday 09 February 2010 16:12:18 Yurko Natanzon wrote:
Dear prof. Blaha,
That you for your reply. Yes, the problem lies in the density
integrals (:DEN), all the other terms are zero. I've looked
Further tests have shown, that changing the mixing method (e.g. MSEC
to PRATT) as well as changing the mixing parameter results in slight
changes in total energy, but it is still about -0.2 Ry.
lstart doesn't really generate zero density, so I did it by hand
setting all values of Clm coefficients
of occupied eigenvalues (should be zero in your case)
:1s ? ? the core eigenvalues, which again should be zero.
I'd expect problems in :DEN, maybe because the density is not yet zero, but
the scf cycle stopped
Yurko Natanzon schrieb:
Dear Wien2k users and developers,I'm trying to calculate
Dear Dr. Chatterjee,
1. Wien2k is supposed to work on any Linux distribution.
2. in Fedora csh is just a symbolic link to tcsh, you should not worry
about this issue.
regards,
Yurko
2010/1/6 Dr Aruna Chatterjee aruna_c at vsnl.net:
Dear All Wien2k users,
Wishing you all a very happy 2010.
Now
2009/11/10 Laurence Marks L-marks at northwestern.edu:
If you have different RMT's for the same type of atom, in effect they
are different atoms. Run with the same RMT for all the H, this should
work without problem in principle, although other things can go wrong,
and your QTL-B/Select errors
Dear wien2k users,
I'm trying to calculate the total energy of SrH2 (Pnma symmetry) in a
case of one electron being removed from the one hydrogen atom. To do
this, I've constructed 2x2x2 supercell and try to follow the
instructions described in this paper
Dear Prof. Blaha,
Could you please inform, if the public availability of MJBLDA
potential (as described in F. Tran P. Blaha, PRL 102, 226401) in
Wien2k is planned?
As far as I understood, this potential is applied to both MT-spheres
and the interstitial region, as it is orbital independent. Will
Dear Prof. Blaha,
Could you please inform, if the public availability of MJBLDA
potential (as described in F. Tran P. Blaha, PRL 102, 226401) in
Wien2k is planned?
As far as I understood, this potential is applied to both MT-spheres
and the interstitial region, as it is orbital independent. Will
Dear Oleg,
The most simple and painless way of getting rid of this (very common)
error is to use runsp_lapw -in1new 1 -other_switches. But if you get
this error already in the first cycle, then try reading the faq
http://www.wien2k.at/reg_user/faq/scf.html
or search the list archives. most
Hi,
I've posted the similar question some time ago, please search the list
archives. As far as I remeber, the forces were too large, so I got rid
of this warning by minimizing atomic positions for TiO2 (mini script).
regards,
Yurko
2008/10/19 mt metokal at gmail.com:
Hi,
I have compiled
I haven't run any AFM calculations, but for LDA+U you need both
case.inorb and case.indm files (the same orbitals should be chosen in
both files). So, either copy .indm (or .indmc) file from Src_templates
and setup for your needs. Or you can do it via w2web. When you select
LDA+U tick in the
this should be set the
enviroment for mpi during compilation.
regards
Robert
On Wednesday 08 October 2008 17:04:37 Yurko Natanzon wrote:
Dear wien2k users,
I've successfully compiled Wien2k and now want to recompile it for
parallel execution. I have everything required for this (mpich
Dear wien2k users,
I'm running a simple exercise with H2 molecule located in the middle
of a cubic box with a=15 Bohr. the H-H bond length is set to about
0.75 Ang and RMT radus is 0.71 (also the smaller values were tested).
The problem is that the calculation is too long. It takes 40 minutes
for
energy of
H2 you MUST use the same RMT and RKMAX for both H and H2, otherwise
your energies are GIGO.
N.B., running systems with small RMTs with Wien2k, e.g. for H, is not easy.
On Fri, Oct 10, 2008 at 8:23 AM, Yurko Natanzon
yurko.natanzon at gmail.com wrote:
Dear wien2k users,
I'm running
Dear wien2k users,
I've successfully compiled Wien2k and now want to recompile it for
parallel execution. I have everything required for this (mpich,
scalapack). It seems, only lapw0, lapw1 and lapw2 should be
recompiled, yes? So, I get the errors like this:
PGF90-S-0017-Unable to open include
Dear Gavin,
It is not available in w2web, but you may run it from the console:
/path/to/wien2k/hex2rhomb
regards,
Yurko
2008/10/6 Gavin Abo gsabo at bama.ua.edu:
Running wien2k_08.3. The user guide, dated April 24, 2008, says that
hex2rhomb can be found under Run Programs, then Other Goodies
Dear H. Pang,
there is a paper about U determination by Madsen and Novak on the wien2k page:
http://www.wien2k.at/reg_user/textbooks/
They suggest that you put J=0 and choose some positive value of U.
Also there was a discussion on the list about U determination some
months ago, search the list.
Dear wien2k users,
Could you guide me what is the correct way of calculating band
structure for exact exchange/hybrid functionals?
I've tried the following:
1. x lapw1 -band -up -orb
and
2. x lapw1 -band -up
Of course, the results were completely different. Also, if the second
variant is correct
Dear wien2k users,
I wonder if someone has used LDA+U in Wien2k with U added for s or p
orbitals? If yes, I would be grateful for any references and
suggestions.
Also, is it physically correct to apply LDA+U (SIC) method to s and p
orbitals, or it can be used with d or f only? How to define U and
Dear Wien2k users, dear Prof. Blaha,
Could you explain the meaning of colours in band structure plot
produced by w2web?
What bands with the same colour have in common?
I've examined w2web code and the manual, and it seems that colours are
just to make a plot more beautiful,
and have no physical
Dear wien2k users,
I want to learn how to calculate effective U and try to reproduce an
example for NiO described here:
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf
Everything goes well until I try to run a calculation with +0.5
electron added. I got an error in the first cycle:
oh, sorry for this mail. That was my fault: I just stupidly followed
the manual and forgot to include another atoms into inc*
2008/6/18 Yurko Natanzon yurko.natanzon at gmail.com:
Dear wien2k users,
I want to learn how to calculate effective U and try to reproduce an
example for NiO described
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