<div dir="ltr"><div><div><div><div><div>Dear Gerhard,<br><br></div> 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). <br><br></div>My structure is correct as it is giving the same xrd as the experimental xrd. <br><br></div>Should I just stop the simulation & starts with MSR1 mixing scheme by removing broyden files.<br><br></div>Looking forward to your advice in this regard.<br><br></div>with regards, <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jun 13, 2017 at 2:08 PM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I do not have much experience with mBJ<br>
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<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>
<span class=""><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 chakrabarti [<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a>]<br>
</span>Gesendet: Dienstag, 13. Juni 2017 09:53<br>
<span class="">An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Convergence problem in mbj potential calculation<br>
<br>
Dear Gerhard,<br>
<br>
</span><span class=""> 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>
</span><span class="">On Tue, Jun 13, 2017 at 12:01 PM, Fecher, Gerhard <<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>
</span><span class="">Von: Wien [<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>>] im Auftrag von shamik chakrabarti [<a href="mailto:shamikphy@gmail.com">shamikphy@gmail.com</a><mailto:<a href="mailto:shamikphy@gmail.com">sh<wbr>amikphy@gmail.com</a>>]<br>
</span><span class="">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>
</span><span class="">On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard <<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>>>> 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>
</span>Von: Wien [<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>>>] im Auftrag von shamik chakrabarti [<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>
<span class="">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 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?<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>
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<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>
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<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>
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</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>