<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr"><div><div><div><div>Dear Dr. Tran<br><br></div>I just compared my lda calculation (for a ternary oxide compound) with mBJ and I got some doubts.<br>I did converse lda calculation with these parameters.<br>min -j run_lapw -p -I -i 80 -fc 1.0 -ec 0.00001 -cc 0.0005<br></div>save_lapw -d lda<br></div>then I run mBJ (0/1/2/3 options) for the follwing parameters:<br>run_lapw -p -I -i 150 -fc 1.0 -ec 0.00005 -cc 0.0005 -NI<br></div>In case of lda the force on Oxygen atom was less than 2<br>lda.scf::FOR003: 3.ATOM 1.207059 0.000062 0.000000 1.207059 total forces<br> while in case of mBJ(2) I got too much different:<br>mbj2.scf::FOR003: 3.ATOM 100.228357 0.000067 0.000000 -100.228357 total forces<br><div><br></div><div class="gmail_extra">I checked for struct file and in both cases struct files were same.<br><br></div><div class="gmail_extra">What is the reson for difference in forces?<br><br></div><div class="gmail_extra">Kind regards<br clear="all"></div><div class="gmail_extra"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><span style="color:rgb(0,0,0)"><br>------------------------------------------------<br>Dr. K. C. Bhamu<br>(UGC-Dr. D. S. Kothari Postdoc Fellow)<br>Department of Physics<br>Goa University, Goa-403 206<br>India<br>Mob. No. +91-9975238952</span></div></div></div></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Tue, May 24, 2016 at 5:48 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">It's ok since it does not matter at all for the mBJ calculation where<br>
the files lda.* are located.<br>
It's only important to use save_lapw after the LDA calculation<br>
to avoid to mix the LDA and mBJ results in the same scf file.<br>
<br>
<br>
On Tuesday 2016-05-24 14:04, Dr. K. C. Bhamu 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 14:04:28<br>
From: Dr. K. C. Bhamu <<a href="mailto:kcbhamu85@gmail.com" target="_blank">kcbhamu85@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 Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
Subject: Re: [Wien] A small query<br>
<br>
Dear Dr. Tran<br>
In addition to this query, my mail is just for your confirmation whether I<br>
did correct or not.<br>
I optimized atomic positions using lda. Then did "save_lapw -d lda"<br>
and run mbj as suggested in UG.<br>
I did not keep lda.scf for mBJ calculation and ran with "run_lapw -p"<br>
<br>
Does it correct or should I keep lda.scf in pwd for mBJ?<br>
<br>
Kind regards<br>
Bhamu<br>
<br>
<br>
On Tue, May 24, 2016 at 5:27 PM, <<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>> wrote:<br>
This warning concerns the forces which are used for the<br>
optimization of<br>
the position of atoms. So, I guess that you are optimizing the<br>
position<br>
of atoms, which should not be (and can not be) done with mBJ<br>
since mBJ<br>
is only a potential (no associated energy) that should be used<br>
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>
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<br>
<<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<br>
but not in (LDA/GGA)<br>
calculation<br>
<br>
Dear sir,<br>
<br>
Here are the warning in the SCF file while<br>
running TB-mBJ calculation.<br>
<br>
grep -e :WARN *.scf<br>
<br>
:WARN FCORE for atom 1 not converged at RMT.<br>
Estimated inaccuracy: 0.1184 mRy/bohr<br>
:WARN FCORE for atom 2 not converged at RMT.<br>
Estimated inaccuracy: 0.3456 mRy/bohr<br>
:WARN FCORE for atom 3 not converged at RMT.<br>
Estimated inaccuracy: 0.2879 mRy/bohr<br>
:WARN FCORE for atom 4 not converged at RMT.<br>
Estimated inaccuracy: 0.1170 mRy/bohr<br>
:WARN FCORE for atom 5 not converged at RMT.<br>
Estimated inaccuracy: 0.2888 mRy/bohr<br>
:WARN FCORE for atom 6 not converged at RMT.<br>
Estimated inaccuracy: 0.3401 mRy/bohr<br>
<br>
<br>
grep :ENE *.scf<br>
<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.92106926<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.88615877<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.83389420<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.80209222<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.79086646<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.77803982<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.77699976<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.77646892<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.77629528<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.77610768<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.77607630<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.77603251<br>
:ENE : ********** TOTAL ENERGY IN Ry = <br>
-238077.77601900<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237913.10481970<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237912.58423592<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237912.26250577<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237912.04291171<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237911.89361189<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237911.78337650<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237911.70786686<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237911.64791205<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237911.60856615<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237911.57382848<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237911.55377846<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237911.53263201<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237911.52423892<br>
:ENE : *WARNING** TOTAL ENERGY IN Ry = <br>
-237911.51178371<br>
...........................................................................<br>
...........................<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<br>
<<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<br>
for MX2 type compound. As a first step we performed<br>
the scf calculation and it is completed<br>
successfully without any warning in the total<br>
energy. As a next step, we did TB-mBJ calculation to<br>
get reliable band gap. However, we end up<br>
with warnings in scf file for the total energies<br>
till end of the calculations.<br>
<br>
We also attempted to solve this problem by<br>
following some suggestions from you previously for<br>
HfO2 system<br>
(<a href="http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converg" rel="noreferrer" target="_blank">http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converg</a><br>
ed-at-rmt-warnings) but still warning remains the<br>
same. So, we<br>
kindly request you to suggest us a way to solve this<br>
problem.<br>
<br>
We also attached the structure file for your kind<br>
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>
<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>
<br>
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