[Wien] Convergence problem in mbj potential calculation
Fecher, Gerhard
fecher at uni-mainz.de
Wed Jun 14 11:24:42 CEST 2017
Indeed, your compound is also metallic already with PBE, this you did not tell when I asked about PBE.
Also, the PBE does not result in a ferromagnetic state, I guess ?
Actually it is not realy clear what you try to do,
It seems your structure is derrived from NiO using a 1x1x1 cubic supercell and then replacing of the four Ni atoms two Ni by Li and one Ni by Ti.
This changes the symmetry from space group 225 to 123, however you left some numbering of the atoms over.
(The origin of the lattice parameter you use stays unclear)
Assuming your structure is derrived realy from the NiO fcc structure all positions will be fixed and a relaxation of the position does not make sense as your lower symmetry is introduced artificially.
I wonder whether this structure leads to anything usefull, as the cubic LiNiO2=(Li0.5Ni0.5)O or (Li0.5Ti0.5)O have already
the same fcc structure as NiO but the Li and Ti or Ni atoms are distributed randomly at the same site.
Therefore I would assume that you have something similar and not such well defined occupation of the positions as you use.
Therefore, you should first clarify and fix your structure (remember the note of Laurence on possible distortions)
then fix your magnetic order (note that antiferromagnetic order may change the symmetry another time).
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: Mittwoch, 14. Juni 2017 10:23
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Convergence problem in mbj potential calculation
Dear Laurence,
Thank you for your reply. I have already done a GGA+U simulation for the same structure. But the DOS is coming as metallic. That's why I tried to go into mbj potential simulation.
I will also try a eece calculation. The structure adopted here is giving the same XRD as the experimental one. Magnetic ordering is taken as ferromagnetic. Ni+2 is distributed in octahedral lattice site only and will interact ferromagnetically among themselves.
Thank you once again.
with regards,
On Tue, Jun 13, 2017 at 10:39 PM, Laurence Marks <L-marks at northwestern.edu<mailto:L-marks at northwestern.edu>> wrote:
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<mailto: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<mailto: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<http://www.cfw.org/100-percent>
>> Co-Editor, Acta Cryst A
>>
>>
>> On Jun 13, 2017 03:46, "shamik chakrabarti" <shamikphy at gmail.com<mailto: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<mailto: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<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 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><mailto: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><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 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>><mailto: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>><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<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>><mailto: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
>>>
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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
>>> 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>>
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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
>>> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
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>>> SEARCH the MAILING-LIST at:
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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
>> 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
--
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
Co-Editor<http://www.cfw.org/100-percent
Co-Editor>, Acta Cryst A
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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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