<div dir="ltr">Dear Laurence,<div><br></div><div> The output of check command is :</div><div><br></div><div>checking .running.5782.kbiswasw2.1306200934: lapw1</div><div>wien2k 5782 11131 0 20:09 ? 00:00:00 /bin/csh -f /home/wien2k/Wien2k_5_7_2015/WIEN2k/x lapw1 -dn</div><div>wien2k 5795 5782 99 20:09 ? 00:01:04 /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw1 dnlapw1.def</div><div><br></div><div>I am also sending the struct file herewith this mail for your consideration.</div><div><br></div><div>with regards,</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Jun 13, 2017 at 3:24 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"><div dir="auto">It is impossible to help without more information:<div dir="auto">a) What is the output of the Check command?</div><div dir="auto">b) What are the RMTs etc, struct</div><div dir="auto"><br><div data-smartmail="gmail_signature" dir="auto">---<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" target="_blank">http://www.numis.northwestern.<wbr>edu</a><br>Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu" 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" target="_blank">www.cfw.org/100-percent</a><br>Co-Editor, Acta Cryst A<br> </div></div></div><div class="gmail_extra"><br><div class="gmail_quote"><span class="">On Jun 13, 2017 03:46, "shamik chakrabarti" <<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>> wrote:<br type="attribution"></span><blockquote class="m_-4521354132804750182quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr"><span class="">
<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></span>
with regards, <br>
</div><div><div class="h5">
<div class="gmail_extra"><br>
<div class="gmail_quote"><div class="m_-4521354132804750182elided-text">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>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="m_-4521354132804750182elided-text">
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><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" target="_blank">wien-bounces@zeus.theochem.tu<wbr>wien.ac.at</a>] im Auftrag von shamik chakrabarti [<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>]<br>
</span>Gesendet: Dienstag, 13. Juni 2017 09:53<br>
<span>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> 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>On Tue, Jun 13, 2017 at 12:01 PM, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de" target="_blank">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>Von: Wien [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tu<wbr>wien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces<wbr>@zeus.theochem.tuwien.ac.at</a>>]
im Auftrag von shamik chakrabarti [<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a><mailto:<a href="mailto:shamikphy@gmail.com" target="_blank">sh<wbr>amikphy@gmail.com</a>>]<br>
</span><span>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>On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard <<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de" target="_blank">fe<wbr>cher@uni-mainz.de</a>><mailto:<a href="mailto:fecher@uni-mainz.de" target="_blank">fech<wbr>er@uni-mainz.de</a><mailto:<a href="mailto:fecher@uni-mainz.de" target="_blank">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" target="_blank">wien-bounces@zeus.theochem.tu<wbr>wien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces<wbr>@zeus.theochem.tuwien.ac.at</a>><m<wbr>ailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theoch<wbr>em.tuwien.ac.at</a><mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-<wbr>bounces@zeus.theochem.tuwien.<wbr>ac.at</a>>>]
im Auftrag von shamik chakrabarti [<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a><mailto:<a href="mailto:shamikphy@gmail.com" target="_blank">sh<wbr>amikphy@gmail.com</a>><mailto:<a href="mailto:shamikphy@gmail.com" target="_blank">sham<wbr>ikphy@gmail.com</a><mailto:<a href="mailto:shamikphy@gmail.com" target="_blank">shamikp<wbr>hy@gmail.com</a>>>]<br>
<span>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>
Wien mailing list<br>
</span><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tu<wbr>wien.ac.at</a>><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.t<wbr>heochem.tuwien.ac.at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wi<wbr>en@zeus.theochem.tuwien.ac.at</a>><wbr>><br>
</div><div class="m_-4521354132804750182m_-4990118169043641831HOEnZb">
<div class="m_-4521354132804750182m_-4990118169043641831h5"><div class="m_-4521354132804750182quoted-text"><a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=GETFdS1B2B4CFVT6jBqAVOgYyBKjPlTqKS7sarpHUJU&e=" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=wrgIwOZVC5iGba6z_5BRtPzrbmDZb9orZ_ZEkqDeE_s&e=" rel="noreferrer" target="_blank">
http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
<br>
<br>
<br></div><div class="m_-4521354132804750182quoted-text">
--<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" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tu<wbr>wien.ac.at</a>><br>
</div><div class="m_-4521354132804750182quoted-text"><a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=GETFdS1B2B4CFVT6jBqAVOgYyBKjPlTqKS7sarpHUJU&e=" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=wrgIwOZVC5iGba6z_5BRtPzrbmDZb9orZ_ZEkqDeE_s&e=" rel="noreferrer" target="_blank">
http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
<br>
<br>
<br></div><div class="m_-4521354132804750182quoted-text">
--<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" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
</div><div class="m_-4521354132804750182quoted-text"><a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=GETFdS1B2B4CFVT6jBqAVOgYyBKjPlTqKS7sarpHUJU&e=" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=wrgIwOZVC5iGba6z_5BRtPzrbmDZb9orZ_ZEkqDeE_s&e=" rel="noreferrer" target="_blank">
http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
</div></div>
</div>
</blockquote>
</div>
<br>
<br clear="all"><div class="m_-4521354132804750182quoted-text">
<br>
-- <br>
<div class="m_-4521354132804750182m_-4990118169043641831gmail_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></div>
</div></div></div>
</blockquote></div><br></div>
<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: <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></blockquote></div><br><br clear="all"><div><br></div>-- <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>