A Pratt greed of 0.5 or 0.2 will in general be very, very, very unstable. 0.03 may be too small.
After a few Pratt cycles let MSR1 take over with a greed of 0.1 if you want to be conservative. --------------------------- 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 22, 2012 8:34 AM, "Madhav Ghimire" <ghimire.mpg at gmail.com> wrote: > Dear Prof. Blaha, > I have changed the PRATT with a mixing factor between 0.2-0.5 in case.inm > not as small as you suggest. Thanks for this new information. I will try > the suggested value and see what happens. > Thanks > Madhav > > > On Wed, Aug 22, 2012 at 2:37 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at > > wrote: > >> It looks as if the mBJ calculation has completely crashed. "Constant" >> tests are "unusual" and point to some other problem which you overlooked. >> >> restore_lapw gga_calc >> runsp -i 1 (with GGA) (because you need good vsp and vresp files) >> change to mBJ in case.in0; rm *.bro* >> what did you set in case.inm ??? Choose a small (0.03) mixing with PRATT >> for >> the first couple of iterations >> runsp monitor :DIS from the beginning. It should not grow too large >> and >> after about 10 cycles a slowly decreasing :DIS must be seen. >> Then you >> can probably switch to MSR1a in case.inm >> >> >> Am 22.08.2012 04:48, schrieb Madhav Ghimire: >> >>> 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 <Wien at >>> zeus.theochem.tuwien.ac.at><mailto: >>> Wien at zeus.theochem.**tuwien.ac.at <Wien at zeus.theochem.tuwien.ac.at>> >>> >>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<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 <Wien at zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >>> >>> >> -- >> ------------------------------**----------- >> Peter Blaha >> Inst. Materials Chemistry, TU Vienna >> Getreidemarkt 9, A-1060 Vienna, Austria >> Tel: +43-1-5880115671 >> Fax: +43-1-5880115698 >> email: pblaha at theochem.tuwien.ac.at >> ------------------------------**----------- >> >> ______________________________**_________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<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/bf198419/attachment.htm>