"The two calculations converged but with more than 100 iteration (bad
convergence)"
==> did you start them from scratch ? Try to run a calculation with the
unchanged inputs (regular setting of electron occupation)
then use the converged potential to run the calculations with changed
input files, (I checked some of my old calculations, it never took more than
20-25 cycles)
you also may increase the number of k-points (plane waves) and rerun the
calculation with the preconverged charge densities.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von karima
Physique [physique.kar...@gmail.com]
Gesendet: Montag, 27. März 2017 15:41
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Calculation of Ueff
thank you very much Prof.Laurence Marks for your answer.
2017-03-27 15:33 GMT+02:00 Laurence Marks
<l-ma...@northwestern.edu<mailto:l-ma...@northwestern.edu>>:
Many years ago I did some tests of the method in that paper. I remember that
the value for Ueff one gets does depend a bit upon the parameters used, e.g.
RKMAX, RMTs, k-points. This is not really a surprise, and the value of RKMAX 5
in the original paper was probably a compromise for speed; larger RKMAX will
localize the electrons more inside the RMTs.
I would suggest that you use parameters representative of what you will use in
your +U calculations for the estimation of the +U value.
And, always remember that what you are doing is estimating the value for an
approximate correction of the exchange-correlation potential for use in your
computational experiments. It is not truly ab-initio, it is a heuristic
approach.
On Mon, Mar 27, 2017 at 8:20 AM, karima Physique
<physique.kar...@gmail.com<mailto:physique.kar...@gmail.com>> wrote:
Thank you for your answer,
The two calculations converged but with more than 100 iteration (bad
convergence)
But in the paper presented by G. K. H. Madsen and P. Novak, they used a single
point and a value of RKmax = 5,
Can I force the calculation to 1000 Point for example and RKmax = 8.
2017-03-27 8:16 GMT+02:00 Fecher, Gerhard
<fec...@uni-mainz.de<mailto:fec...@uni-mainz.de>>:
your calciulataion is not converged with respect to the number of k-points
and/or plane waves, is it ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien
[wien-boun...@zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
im Auftrag von karima Physique
[physique.kar...@gmail.com<mailto:physique.kar...@gmail.com>]
Gesendet: Montag, 27. März 2017 02:09
An: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>
Betreff: [Wien] Calculation of Ueff
Dear Wien2k users,
I used the method described by G. K. H. Madsen and P. Novak but I found two
different values of Ueff when I changed the number of K-point and RKmax
For K=1 Point and RKmax 5 i found Ueff=3.6 eV
but For K=100 Points and RKmax 8.5 i found Ueff=5.4 eV
Do I use one point only ? otherwise I want to know why I had this difference
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=O7-03TkSPbowoFoVcd14aXi40g0l5mDGsFeVmYbVYV4&s=KijjZx91su9ZvIQFZTQ0LMuOo95YPqMYfws06uC2TXQ&e=>
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=O7-03TkSPbowoFoVcd14aXi40g0l5mDGsFeVmYbVYV4&s=VVnzkIzm0smIF0UlCuqlN5OvFXUVo_w4_lLFF_q9Rb0&e=>
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else
has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu<http://www.numis.northwestern.edu> ; Corrosion in
4D: MURI4D.numis.northwestern.edu<http://MURI4D.numis.northwestern.edu>
Partner of the CFW 100% program for gender equity,
www.cfw.org/100-percent<http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
