[Wien] Convergence problem in mbj potential calculation

[Fecher, Gerhard]

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 at 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 at 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 at 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:shamikphy 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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SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html



--
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