<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">www.numis.northwestern.edu</a> 1-847-491-3996<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">On Aug 21, 2012 9:50 PM, "Madhav Ghimire" <<a href="mailto:ghimire.mpg@gmail.com">ghimire.mpg@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div class="gmail_quote">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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<div><span style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">MANA, </span><span style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">National Institute
for Materials Science (NIMS)</span><br style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
<span style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">1-1 Namiki, Tsukuba, Ibaraki, Japan </span><br style="color:rgb(34,34,34);font-size:13px;font-family:arial,sans-serif">
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