<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr"><div><div><div><div><div><div><div>Dear Dr. Tran<br></div><div>In addition to this query, my mail is just for your confirmation whether I did correct or not.<br></div></div>I optimized atomic positions using lda. Then did "save_lapw -d lda"<br></div>and run mbj as suggested in UG.<br></div>I did not keep lda.scf for mBJ calculation and ran with "run_lapw -p"<br><br></div>Does it correct or should I keep lda.scf in pwd for mBJ?<br><br></div>Kind regards<br></div>Bhamu<br><div class="gmail_extra"><br clear="all"><br><div class="gmail_quote">On Tue, May 24, 2016 at 5:27 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">This warning concerns the forces which are used for the optimization of<br>
the position of atoms. So, I guess that you are optimizing the position<br>
of atoms, which should not be (and can not be) done with mBJ since mBJ<br>
is only a potential (no associated energy) that should be used only for<br>
band structure. Run a mBJ calculation only at a fixed geometry<br>
(GGA or experimental, etc.).<br>
<br>
F. Tran<br>
<br>
On Tuesday 2016-05-24 13:42, Yedu Kondalu wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Date: Tue, 24 May 2016 13:42:57<br>
From: Yedu Kondalu <<a href="mailto:nykondalu@gmail.com" target="_blank">nykondalu@gmail.com</a>><br>
Reply-To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a><br>
Subject: Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA)<br>
calculation<br>
<br>
Dear sir,<br>
<br>
Here are the warning in the SCF file while running TB-mBJ calculation.<br>
<br>
grep -e :WARN *.scf<br>
<br>
:WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.1184 mRy/bohr<br>
:WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: 0.3456 mRy/bohr<br>
:WARN FCORE for atom 3 not converged at RMT. Estimated inaccuracy: 0.2879 mRy/bohr<br>
:WARN FCORE for atom 4 not converged at RMT. Estimated inaccuracy: 0.1170 mRy/bohr<br>
:WARN FCORE for atom 5 not converged at RMT. Estimated inaccuracy: 0.2888 mRy/bohr<br>
:WARN FCORE for atom 6 not converged at RMT. Estimated inaccuracy: 0.3401 mRy/bohr<br>
<br>
<br>
grep :ENE *.scf<br>
<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.92106926<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.88615877<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.83389420<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.80209222<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.79086646<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.77803982<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.77699976<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.77646892<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.77629528<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.77610768<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.77607630<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.77603251<br>
:ENE : ********** TOTAL ENERGY IN Ry = -238077.77601900<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237913.10481970<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237912.58423592<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237912.26250577<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237912.04291171<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.89361189<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.78337650<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.70786686<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.64791205<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.60856615<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.57382848<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.55377846<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.53263201<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.52423892<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = -237911.51178371<br>
......................................................................................................<br>
......................................................................................................<br>
<br>
<br>
Best regards<br>
N. Yedukondalu<br>
ACRHEM, University of Hyderabad.<br>
Hyderabad, India.<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
On Tue, May 24, 2016 at 3:48 PM, Yedu Kondalu <<a href="mailto:nykondalu@gmail.com" target="_blank">nykondalu@gmail.com</a>> wrote:<br>
Dear Prof. P. Blaha and wien2k users,<br>
<br>
We are doing electronic structure calculations for MX2 type compound. As a first step we performed the scf calculation and it is completed<br>
successfully without any warning in the total energy. As a next step, we did TB-mBJ calculation to get reliable band gap. However, we end up<br>
with warnings in scf file for the total energies till end of the calculations.<br>
<br>
We also attempted to solve this problem by following some suggestions from you previously for HfO2 system<br>
(<a href="http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converged-at-rmt-warnings" rel="noreferrer" target="_blank">http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converged-at-rmt-warnings</a>) but still warning remains the same. So, we<br>
kindly request you to suggest us a way to solve this problem.<br>
<br>
We also attached the structure file for your kind reference. Please find the attachment.<br>
<br>
Thanking you sir,<br>
<br>
Best regards<br>
N. Yedukondalu<br>
ACRHEM, University of Hyderabad.<br>
Hyderabad, India.<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br><span class="HOEnZb"><font color="#888888">
<br>
--<br>
Regards<br>
Neelam Yedukondalu, Research scholar<br>
C/O Dr. G. S. Vaitheeswaran<br>
ACRHEM, University of Hyderabad<br>
Hyderabad - 500046, A.P, India.<br>
Mobile No : 9490782129 <br>
<br>
<br>
</font></span></blockquote>
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