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-ma...@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 > <shamik...@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-ma...@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" <shamik...@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 <fec...@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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von > shamik > >>> chakrabarti [shamik...@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 > >>> <fec...@uni-mainz.de<mailto:fec...@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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien- > boun...@zeus.theochem.tuwien.ac.at>] > >>> im Auftrag von shamik chakrabarti > >>> [shamik...@gmail.com<mailto:shamik...@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 > >>> <fec...@uni-mainz.de<mailto:fec...@uni-mainz.de><mailto:fech > e...@uni-mainz.de<mailto:fec...@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-boun...@zeus.theochem.tuwien.ac.at<mailto:wien- > boun...@zeus.theochem.tuwien.ac.at><mailto:wien-bounces@ > zeus.theochem.tuwien.ac.at<mailto:wien-boun...@zeus.theochem.tuwien.ac.at > >>] > >>> im Auftrag von shamik chakrabarti > >>> [shamik...@gmail.com<mailto:shamik...@gmail.com><mailto:sham > ik...@gmail.com<mailto:shamik...@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@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at > ><mailto:Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@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@zeus.theochem.tuwien.ac.at<mailto:Wien@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@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@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@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
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