<div dir="ltr"><div><div><div><div>Dear Laurence,<br><br></div> 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. <br><br></div>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.<br><br></div>Thank you once again.<br><br></div>with regards,<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jun 13, 2017 at 10:39 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Where to start!<br>
<br>
1) You have not followed the suggestions during initialization. Your<br>
structure is #123 (P4/mmm) with a different number of unique atoms.<br>
2) The structure is probably wrong. It currently contains Ti3+ atoms<br>
(as well as Ni2+ and Li1+). Almost certainly it will be distorted<br>
and/or form a superstructure. How well was the XRD done? If low<br>
resolution powder then the Li positions as well as the O are probably<br>
badly defined, and the cell may be wrong.<br>
3) Ni2+ will require +U or -eece.<br>
4) The calculation will need to be -sp, and the magnitic oridering<br>
(AFM?) will need to be worked out.<br>
5) I wrote "Check", not "check" -- they are different.<br>
<span class=""><br>
On Tue, Jun 13, 2017 at 10:19 AM, shamik chakrabarti<br>
<<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>> wrote:<br>
> Dear Laurence,<br>
><br>
> The output of check command is :<br>
><br>
> checking .running.5782.kbiswasw2.<wbr>1306200934: lapw1<br>
> wien2k 5782 11131 0 20:09 ? 00:00:00 /bin/csh -f<br>
> /home/wien2k/Wien2k_5_7_2015/<wbr>WIEN2k/x lapw1 -dn<br>
> wien2k 5795 5782 99 20:09 ? 00:01:04<br>
> /home/wien2k/Wien2k_5_7_2015/<wbr>WIEN2k/lapw1 dnlapw1.def<br>
><br>
> I am also sending the struct file herewith this mail for your consideration.<br>
><br>
</span>> with regards,<br>
><br>
><br>
<span class="">> On Tue, Jun 13, 2017 at 3:24 PM, Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>><br>
> wrote:<br>
>><br>
</span><div><div class="h5">>> It is impossible to help without more information:<br>
>> a) What is the output of the Check command?<br>
>> b) What are the RMTs etc, struct<br>
>><br>
>> ---<br>
>> Professor Laurence Marks<br>
>> "Research is to see what everybody else has seen, and to think what nobody<br>
>> else has thought", Albert Szent-Gyorgi<br>
>> <a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">http://www.numis.northwestern.<wbr>edu</a><br>
>> Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">http://MURI4D.numis.<wbr>northwestern.edu</a><br>
>> Partner of the CFW 100% gender equity project, <a href="http://www.cfw.org/100-percent" rel="noreferrer" target="_blank">www.cfw.org/100-percent</a><br>
>> Co-Editor, Acta Cryst A<br>
>><br>
>><br>
>> On Jun 13, 2017 03:46, "shamik chakrabarti" <<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>> wrote:<br>
>><br>
>> Dear Gerhard,<br>
>><br>
>> Yes I have done the simulation for the same structure with<br>
>> PBE & it converges at around 50 cycles (i.e. it has reached the convergence<br>
>> criteria cc=0.0001 & ec=0.0001).<br>
>><br>
>> My structure is correct as it is giving the same xrd as the experimental<br>
>> xrd.<br>
>><br>
>> Should I just stop the simulation & starts with MSR1 mixing scheme by<br>
>> removing broyden files.<br>
>><br>
>> Looking forward to your advice in this regard.<br>
>><br>
>> with regards,<br>
>><br>
>> On Tue, Jun 13, 2017 at 2:08 PM, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>><br>
>> wrote:<br>
>>><br>
>>> I do not have much experience with mBJ<br>
>>> such an oscillating type of the values I usually observe if I have a "bad<br>
>>> integration", that is usually a too low number of k-points<br>
>>><br>
>>> did you do a calculation with PBE and was there a similar behavior ?<br>
>>><br>
>>> and as usual, are you sure that your structure is correct ?<br>
>>><br>
>>> Ciao<br>
>>> Gerhard<br>
>>><br>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
>>> "I think the problem, to be quite honest with you,<br>
>>> is that you have never actually known what the question is."<br>
>>><br>
>>> ==============================<wbr>======<br>
>>> Dr. Gerhard H. Fecher<br>
>>> Institut of Inorganic and Analytical Chemistry<br>
>>> Johannes Gutenberg - University<br>
>>> 55099 Mainz<br>
>>> and<br>
>>> Max Planck Institute for Chemical Physics of Solids<br>
>>> 01187 Dresden<br>
>>> ______________________________<wbr>__________<br>
>>> Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a>] im Auftrag von shamik<br>
>>> chakrabarti [<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>]<br>
>>> Gesendet: Dienstag, 13. Juni 2017 09:53<br>
>>> An: A Mailing list for WIEN2k users<br>
>>> Betreff: Re: [Wien] Convergence problem in mbj potential calculation<br>
>>><br>
>>> Dear Gerhard,<br>
>>><br>
>>> I have reached the convergence up to; cc=1.91 & ec=0.23<br>
>>> gap is coming for the last ten cycles as;<br>
>>><br>
>>><br>
>>> :GAP : -99999. Ry = -9999. eV ( metallic )<br>
>>> :GAP : -99999. Ry = -9999. eV ( metallic )<br>
>>> :GAP : 0.0126 Ry = 0.172 eV (provided you have a proper k-mesh)<br>
>>> :GAP : 0.0273 Ry = 0.371 eV (provided you have a proper k-mesh)<br>
>>> :GAP : -99999. Ry = -9999. eV ( metallic )<br>
>>> :GAP : -99999. Ry = -9999. eV ( metallic )<br>
>>> :GAP : 0.0126 Ry = 0.172 eV (provided you have a proper k-mesh)<br>
>>> :GAP : 0.0273 Ry = 0.371 eV (provided you have a proper k-mesh)<br>
>>> :GAP : -99999. Ry = -9999. eV ( metallic )<br>
>>> :GAP : -99999. Ry = -9999. eV ( metallic )<br>
>>><br>
>>><br>
>>> with regards,<br>
>>><br>
>>> On Tue, Jun 13, 2017 at 12:01 PM, Fecher, Gerhard<br>
>>> <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de">fe<wbr>cher@uni-mainz.de</a>>> wrote:<br>
>>> and what values did you reach for charge and energy convergence ?<br>
>>><br>
>>> maybe the number of k-points is too small to reach your cc.<br>
>>><br>
>>> is the gap stable or does it still change much between the scf cycles ?<br>
>>><br>
>>><br>
>>> Ciao<br>
>>> Gerhard<br>
>>><br>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
>>> "I think the problem, to be quite honest with you,<br>
>>> is that you have never actually known what the question is."<br>
>>><br>
>>> ==============================<wbr>======<br>
>>> Dr. Gerhard H. Fecher<br>
>>> Institut of Inorganic and Analytical Chemistry<br>
>>> Johannes Gutenberg - University<br>
>>> 55099 Mainz<br>
>>> and<br>
>>> Max Planck Institute for Chemical Physics of Solids<br>
>>> 01187 Dresden<br>
>>> ______________________________<wbr>__________<br>
>>> Von: Wien<br>
>>> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-<wbr>bounces@zeus.theochem.tuwien.<wbr>ac.at</a>>]<br>
>>> im Auftrag von shamik chakrabarti<br>
>>> [<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a><mailto:<a href="mailto:shamikphy@gmail.com">sh<wbr>amikphy@gmail.com</a>>]<br>
>>> Gesendet: Dienstag, 13. Juni 2017 08:14<br>
>>> An: A Mailing list for WIEN2k users<br>
>>> Betreff: Re: [Wien] Convergence problem in mbj potential calculation<br>
>>><br>
>>> Dear Gerhard,<br>
>>><br>
>>> Convergence criteria is : CC=0.0001, ec=0.0001<br>
>>> 8 atoms , K-points = 125, rk max=7<br>
>>><br>
>>> with regards,<br>
>>><br>
>>> On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard<br>
>>> <<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de">fe<wbr>cher@uni-mainz.de</a>><mailto:<a href="mailto:fecher@uni-mainz.de">fech<wbr>er@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de">fecher@<wbr>uni-mainz.de</a>>>><br>
>>> wrote:<br>
>>> No answer possible, without knowing your convergence criteria<br>
>>> are they just too tight ?<br>
>>><br>
>>> Number of k-points too small ? rkmax ? number of atoms ?<br>
>>><br>
>>> Ciao<br>
>>> Gerhard<br>
>>><br>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
>>> "I think the problem, to be quite honest with you,<br>
>>> is that you have never actually known what the question is."<br>
>>><br>
>>> ==============================<wbr>======<br>
>>> Dr. Gerhard H. Fecher<br>
>>> Institut of Inorganic and Analytical Chemistry<br>
>>> Johannes Gutenberg - University<br>
>>> 55099 Mainz<br>
>>> and<br>
>>> Max Planck Institute for Chemical Physics of Solids<br>
>>> 01187 Dresden<br>
>>> ______________________________<wbr>__________<br>
>>> Von: Wien<br>
>>> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.<wbr>tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-<wbr>bounces@zeus.theochem.tuwien.<wbr>ac.at</a>><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@<wbr>zeus.theochem.tuwien.ac.at</a><<wbr>mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.<wbr>theochem.tuwien.ac.at</a>>>]<br>
>>> im Auftrag von shamik chakrabarti<br>
>>> [<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a><mailto:<a href="mailto:shamikphy@gmail.com">sh<wbr>amikphy@gmail.com</a>><mailto:<a href="mailto:shamikphy@gmail.com">sham<wbr>ikphy@gmail.com</a><mailto:<a href="mailto:shamikphy@gmail.com">shamikp<wbr>hy@gmail.com</a>>>]<br>
>>> Gesendet: Dienstag, 13. Juni 2017 07:54<br>
>>> An: A Mailing list for WIEN2k users<br>
>>> Betreff: [Wien] Convergence problem in mbj potential calculation<br>
>>><br>
>>> Dear wien2k users,<br>
>>><br>
>>> I am trying to simulate DOS of a semiconducting<br>
>>> material using mbj potential. It has run for 230 cycles now. Also, from<br>
>>> cycle 210 to 230 the charge & energy convergence remain stuck at a single<br>
>>> value. what should I do now?...should I change the mixing parameter or<br>
>>> should I just wait?<br>
>>><br>
>>> Any response in this regard will be helpful for us.<br>
>>><br>
>>> with regards,<br>
>>><br>
>>> --<br>
>>> Dr. Shamik Chakrabarti<br>
>>> Post Doctoral Research Associate<br>
>>> Dept. of Condensed Matter Physics and Material Science<br>
>>> S N Bose National Centre for Basic Sciences<br>
>>> Kolkata-700098<br>
>>> INDIA<br>
>>> ______________________________<wbr>_________________<br>
>>> Wien mailing list<br>
>>><br>
>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.<wbr>tuwien.ac.at</a>><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@<wbr>zeus.theochem.tuwien.ac.at</a><<wbr>mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.<wbr>tuwien.ac.at</a>>><br>
>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
>>> SEARCH the MAILING-LIST at:<br>
>>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
>>><br>
>>><br>
>>><br>
>>> --<br>
>>> Dr. Shamik Chakrabarti<br>
>>> Post Doctoral Research Associate<br>
>>> Dept. of Condensed Matter Physics and Material Science<br>
>>> S N Bose National Centre for Basic Sciences<br>
>>> Kolkata-700098<br>
>>> INDIA<br>
>>> ______________________________<wbr>_________________<br>
>>> Wien mailing list<br>
>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.<wbr>tuwien.ac.at</a>><br>
>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
>>> SEARCH the MAILING-LIST at:<br>
>>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
>>><br>
>>><br>
>>><br>
>>> --<br>
>>> Dr. Shamik Chakrabarti<br>
>>> Post Doctoral Research Associate<br>
>>> Dept. of Condensed Matter Physics and Material Science<br>
>>> S N Bose National Centre for Basic Sciences<br>
>>> Kolkata-700098<br>
>>> INDIA<br>
>>> ______________________________<wbr>_________________<br>
>>> Wien mailing list<br>
>>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
>>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
>>> SEARCH the MAILING-LIST at:<br>
>>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
>><br>
>><br>
>><br>
>><br>
>> --<br>
>> Dr. Shamik Chakrabarti<br>
>> Post Doctoral Research Associate<br>
>> Dept. of Condensed Matter Physics and Material Science<br>
>> S N Bose National Centre for Basic Sciences<br>
>> Kolkata-700098<br>
>> INDIA<br>
>><br>
>><br>
>><br>
>> ______________________________<wbr>_________________<br>
>> Wien mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
>> SEARCH the MAILING-LIST at:<br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
>><br>
><br>
><br>
><br>
> --<br>
> Dr. Shamik Chakrabarti<br>
> Post Doctoral Research Associate<br>
> Dept. of Condensed Matter Physics and Material Science<br>
> S N Bose National Centre for Basic Sciences<br>
> Kolkata-700098<br>
> INDIA<br>
<br>
<br>
<br>
</div></div>--<br>
<span class="">Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think what<br>
nobody else has thought", Albert Szent-Gyorgi<br>
</span><a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a> ; Corrosion in 4D: <a href="http://MURI4D.numis.northwestern.edu" rel="noreferrer" target="_blank">MURI4D.numis.northwestern.edu</a><br>
Partner of the CFW 100% program for gender equity, <a href="http://www.cfw.org/100-percent
Co-Editor" rel="noreferrer" target="_blank">www.cfw.org/100-percent<br>
Co-Editor</a>, Acta Cryst A<br>
<div class="HOEnZb"><div class="h5">______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.<wbr>at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.<wbr>ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/index.html</a><br>
</div></div></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div style="font-size:12.8px">Dr. Shamik Chakrabarti<br>Post Doctoral Research Associate</div><div style="font-size:12.8px">Dept. of Condensed Matter Physics and Material Science</div><div style="font-size:12.8px">S N Bose National Centre for Basic Sciences<br>Kolkata-700098<br>INDIA</div></div></div></div></div></div>
</div>