[Wien] Convergence problem in mbj potential calculation
shamik chakrabarti
shamikphy at gmail.com
Wed Jun 14 10:23:47 CEST 2017
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>
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> 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:fech
> er 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@
> 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:sham
> ikphy 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
> _______________________________________________
> 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 at 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
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