[Wien] Problems in convergence due to application of mBj potential
Laurence Marks
L-marks at northwestern.edu
Wed Aug 22 15:55:46 CEST 2012
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>
More information about the Wien
mailing list