[Wien] Convergence problem in mbj potential calculation

Tue Jun 13 11:54:03 CEST 2017

It is impossible to help without more information:
a) What is the output of the Check command?
b) What are the RMTs etc, struct

---
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On Jun 13, 2017 03:46, "shamik chakrabarti" <shamikphy at gmail.com> wrote:

Dear Gerhard,

                Yes I have done the simulation for the same structure with
PBE & it converges at around 50 cycles (i.e. it has reached the convergence
criteria cc=0.0001 & ec=0.0001).

My structure is correct as it is giving the same xrd as the experimental
xrd.

Should I just stop the simulation & starts with MSR1 mixing scheme by
removing broyden files.

Looking forward to your advice in this regard.

with regards,

On Tue, Jun 13, 2017 at 2:08 PM, Fecher, Gerhard <fecher at uni-mainz.de>
wrote:

> I do not have much experience with mBJ
> such an oscillating type of the values I usually observe if I have a "bad
> integration", that is usually a too low number of k-points
>
> did you do a calculation with PBE and was there a similar behavior ?
>
> and as usual, are you sure that your structure is correct ?
>
> 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-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shamik
> chakrabarti [shamikphy at gmail.com]
> Gesendet: Dienstag, 13. Juni 2017 09:53
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>
> Dear Gerhard,
>
>             I have reached the convergence up to; cc=1.91 & ec=0.23
> gap is coming for the last ten cycles as;
>
>
> :GAP  : -99999.   Ry = -9999.    eV  ( metallic )
> :GAP  : -99999.   Ry = -9999.    eV  ( metallic )
> :GAP  :    0.0126 Ry =     0.172 eV   (provided you have a proper k-mesh)
> :GAP  :    0.0273 Ry =     0.371 eV   (provided you have a proper k-mesh)
> :GAP  : -99999.   Ry = -9999.    eV  ( metallic )
> :GAP  : -99999.   Ry = -9999.    eV  ( metallic )
> :GAP  :    0.0126 Ry =     0.172 eV   (provided you have a proper k-mesh)
> :GAP  :    0.0273 Ry =     0.371 eV   (provided you have a proper k-mesh)
> :GAP  : -99999.   Ry = -9999.    eV  ( metallic )
> :GAP  : -99999.   Ry = -9999.    eV  ( metallic )
>
>
> with regards,
>
> On Tue, Jun 13, 2017 at 12:01 PM, Fecher, Gerhard <fecher at uni-mainz.de
> <mailto:fecher at uni-mainz.de>> wrote:
> and what values did you reach for charge and energy convergence ?
>
> maybe the number of k-points is too small to reach your cc.
>
> is the gap stable or does it still change much between the scf cycles ?
>
>
> 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-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces
> @zeus.theochem.tuwien.ac.at>] im Auftrag von shamik chakrabarti [
> shamikphy at gmail.com<mailto:shamikphy at gmail.com>]
> Gesendet: Dienstag, 13. Juni 2017 08:14
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>
> Dear Gerhard,
>
>                      Convergence criteria is : CC=0.0001, ec=0.0001
> 8 atoms , K-points = 125, rk max=7
>
> with regards,
>
> On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard <fecher at uni-mainz.de
> <mailto:fecher at uni-mainz.de><mailto:fecher at uni-mainz.de<mailto:fecher@
> uni-mainz.de>>> wrote:
> No answer possible, without knowing your convergence criteria
> are they just too tight ?
>
> Number of k-points too small ? rkmax ? number of atoms ?
>
> 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-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces
> @zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.
> theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>]
> im Auftrag von shamik chakrabarti [shamikphy at gmail.com<mailto:sh
> amikphy at gmail.com><mailto:shamikphy at gmail.com<mailto:shamikphy at gmail.com
> >>]
> Gesendet: Dienstag, 13. Juni 2017 07:54
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Convergence problem in mbj potential calculation
>
> Dear wien2k users,
>
>                       I am trying to simulate DOS of a semiconducting
> material using mbj potential. It has run for 230 cycles now. Also, from
> cycle 210 to 230 the charge & energy convergence remain stuck at a single
> value. what should I do now?...should I change the mixing parameter or
> should I just wait?
>
> Any response in this regard will be helpful for us.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
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> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
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> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
> _______________________________________________
> Wien mailing list
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-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
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