Dear Prof. Marks,<div> Thank you very much for replying immediately. I was just replying to your post.</div><div>As in userguide of wien2k, it is suggested to edit the case.inm and change MSR1a with PRATT as MSR1a leads to convergence problems in mBj. Hence, I performed the calculations by changing MSR1a with PRATT.<br>
I will follow to what you suggest right now and report within a day or two.</div><div>Please let me know more if I have to be cautious somewhere in the calculations.</div><div>Thanks. </div><div>Madhav</div><div><br></div>
<div><br><br><div class="gmail_quote">On Wed, Aug 22, 2012 at 8:21 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">
<p>Can you send the case.scf file to me directly? I am curious why MSR1 does not converge well for some mBJ and there are some things printed in case.scfm which may explain.</p>
<p>---------------------------<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> <a href="tel:1-847-491-3996" value="+18474913996" target="_blank">1-847-491-3996</a><br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<br>
</p>
<div class="gmail_quote"><div><div class="h5">On Aug 21, 2012 9:50 PM, "Madhav Ghimire" <<a href="mailto:ghimire.mpg@gmail.com" target="_blank">ghimire.mpg@gmail.com</a>> wrote:<br type="attribution"></div>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div class="gmail_quote"><div><div class="h5">Dear wien users and developers,<br>
I am working on some 3d TM oxides. With a normal scf cycle with or without inclusion of U value, I got good convergence in energy and charge. This oxide material is reported to have a bandgap of approx. 0.3 eV. In GGA, I do not observe any gap. In the
meantime even with very high value of U, the bandgap do not open up. Because of this, I tried to implement mBj potential (in order to find the bandgap) both with and without inclusion of U, but the energy and charge do not converge.<br>
Rather even for a large number of iteration (199), the energy and charge remains constant without convergence (shown below).<br>
<br>
For GGA without mBj the scf cycle smoothly converges as below:<br>
in cycle 22 ETEST: .0000236850000000 CTEST: .0038743<br>
in cycle 23 ETEST: .0000184300000000 CTEST: .0012996<br>
in cycle 24 ETEST: .0000174650000000 CTEST: .0006011<br>
in cycle 25 ETEST: .0000037600000000 CTEST: .0007451<br>
in cycle 26 ETEST: .0000016050000000 CTEST: .0001163<br>
<br>
> stop<br>
<br>
while with mBj+GGA, energy and charge convergence remains constant above cycle 103 and could not converge as below:
<br>
in cycle 193 ETEST: .2112103950000000 CTEST: 2.0591251<br>
in cycle 194 ETEST: .2112103950000000 CTEST: 2.0591251<br>
in cycle 195 ETEST: .2112103950000000 CTEST: 2.0591251<br>
in cycle 196 ETEST: .2112103950000000 CTEST: 2.0591251<br>
in cycle 197 ETEST: .2112103950000000 CTEST: 2.0591251<br>
in cycle 198 ETEST: .2112103950000000 CTEST: 2.0591251<br>
in cycle 199 ETEST: .2112103950000000 CTEST: 2.0591251<br>
<br>
> energy in SCF NOT CONVERGED<br>
<br>
Does anyone have experienced this type of problems. If so, please let me know how it can be converged. I followed all the steps as described in previous wien mail and userguid but could not solve.
<br>
Your help to solve this issue will be higly appreciated.<br>
Thanks in advance<span><font color="#888888"><br>
<br>
Madhav Ghimire<br>
<br>
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