[Wien] Problems in convergence due to application of mBj potential

[Laurence Marks]

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)
>
>
>
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>
>
> --
> MANA, National Institute for Materials Science (NIMS)
> 1-1 Namiki, Tsukuba, Ibaraki, Japan
> Phone: +81-29-851-3354 (ex.4115)
>
>
>
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