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) > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120822/415df266/attachment.htm>