[Wien] Convergence problem in mbj potential calculation
Laurence Marks
L-marks at northwestern.edu
Tue Jun 13 19:09:07 CEST 2017
Where to start!
1) You have not followed the suggestions during initialization. Your
structure is #123 (P4/mmm) with a different number of unique atoms.
2) The structure is probably wrong. It currently contains Ti3+ atoms
(as well as Ni2+ and Li1+). Almost certainly it will be distorted
and/or form a superstructure. How well was the XRD done? If low
resolution powder then the Li positions as well as the O are probably
badly defined, and the cell may be wrong.
3) Ni2+ will require +U or -eece.
4) The calculation will need to be -sp, and the magnitic oridering
(AFM?) will need to be worked out.
5) I wrote "Check", not "check" -- they are different.
On Tue, Jun 13, 2017 at 10:19 AM, shamik chakrabarti
<shamikphy at gmail.com> wrote:
> Dear Laurence,
>
> The output of check command is :
>
> checking .running.5782.kbiswasw2.1306200934: lapw1
> wien2k 5782 11131 0 20:09 ? 00:00:00 /bin/csh -f
> /home/wien2k/Wien2k_5_7_2015/WIEN2k/x lapw1 -dn
> wien2k 5795 5782 99 20:09 ? 00:01:04
> /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw1 dnlapw1.def
>
> I am also sending the struct file herewith this mail for your consideration.
>
> with regards,
>
>
> On Tue, Jun 13, 2017 at 3:24 PM, Laurence Marks <L-marks at northwestern.edu>
> wrote:
>>
>> It is impossible to help without more information:
>> a) What is the output of the Check command?
>> b) What are the RMTs etc, struct
>>
>> ---
>> Professor Laurence Marks
>> "Research is to see what everybody else has seen, and to think what nobody
>> else has thought", Albert Szent-Gyorgi
>> http://www.numis.northwestern.edu
>> Corrosion in 4D http://MURI4D.numis.northwestern.edu
>> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
>> Co-Editor, Acta Cryst A
>>
>>
>> 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 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
>>> _______________________________________________
>>> Wien mailing list
>>>
>>> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at><mailto:Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at 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
>>>
>>>
>>>
>>> --
>>> 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
>>> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at 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
>>>
>>>
>>>
>>> --
>>> 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
>>> Wien at 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
>>
>>
>>
>>
>> --
>> 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
>> Wien at 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
>>
>
>
>
> --
> 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
--
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 ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
More information about the Wien
mailing list