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

[Madhav Ghimire]

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