I am sure Peter had a typo - I think he meant MSR1 not MSR1a. Whether MSR1a is a good idea with mBJ is currently unclear; there was a recent discussion of this, look in the email archives.
A good topic where readers of this list could contribute is testing whether MSR1a with mBJ is physically reasonable and reporting back. On Aug 22, 2012 8:47 AM, "Madhav Ghimire" <ghimire.mpg at gmail.com> wrote: > Dear Prof. Marks, > Thank you very much for replying immediately. I was just replying to > your post. > 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. > I will follow to what you suggest right now and report within a day or two. > Please let me know more if I have to be cautious somewhere in the > calculations. > Thanks. > Madhav > > > > On Wed, Aug 22, 2012 at 8:21 PM, Laurence Marks <L-marks at > northwestern.edu>wrote: > >> 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. >> >> --------------------------- >> Professor Laurence Marks >> Department of Materials Science and Engineering >> Northwestern University >> www.numis.northwestern.edu 1-847-491-3996 >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought" >> Albert Szent-Gyorgi >> On Aug 21, 2012 9:50 PM, "Madhav Ghimire" <ghimire.mpg at gmail.com> >> wrote: >> >>> Dear wien users and developers, >>> 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. >>> Rather even for a large number of iteration (199), the energy and charge >>> remains constant without convergence (shown below). >>> >>> For GGA without mBj the scf cycle smoothly converges as below: >>> in cycle 22 ETEST: .0000236850000000 CTEST: .0038743 >>> in cycle 23 ETEST: .0000184300000000 CTEST: .0012996 >>> in cycle 24 ETEST: .0000174650000000 CTEST: .0006011 >>> in cycle 25 ETEST: .0000037600000000 CTEST: .0007451 >>> in cycle 26 ETEST: .0000016050000000 CTEST: .0001163 >>> >>> > stop >>> >>> while with mBj+GGA, energy and charge convergence remains constant >>> above cycle 103 and could not converge as below: >>> in cycle 193 ETEST: .2112103950000000 CTEST: 2.0591251 >>> in cycle 194 ETEST: .2112103950000000 CTEST: 2.0591251 >>> in cycle 195 ETEST: .2112103950000000 CTEST: 2.0591251 >>> in cycle 196 ETEST: .2112103950000000 CTEST: 2.0591251 >>> in cycle 197 ETEST: .2112103950000000 CTEST: 2.0591251 >>> in cycle 198 ETEST: .2112103950000000 CTEST: 2.0591251 >>> in cycle 199 ETEST: .2112103950000000 CTEST: 2.0591251 >>> >>> > energy in SCF NOT CONVERGED >>> >>> 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. >>> Your help to solve this issue will be higly appreciated. >>> Thanks in advance >>> >>> Madhav Ghimire >>> >>> -- >>> MANA, National Institute for Materials Science (NIMS) >>> 1-1 Namiki, Tsukuba, Ibaraki, Japan >>> Phone: +81-29-851-3354 (ex.4115) >>> >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >>> >>> >>> >>> -- >>> MANA, National Institute for Materials Science (NIMS) >>> 1-1 Namiki, Tsukuba, Ibaraki, Japan >>> Phone: +81-29-851-3354 (ex.4115) >>> >>> >>> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > > -- > MANA, National Institute for Materials Science (NIMS) > 1-1 Namiki, Tsukuba, Ibaraki, Japan > Phone: +81-29-851-3354 (ex.4115) > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120822/edba82f8/attachment.htm>