[DFTB-Plus-User] Further inquiry on the geometry optimization

[Iresh Shamika]

Sir,
Again I cling with this error "*-> Failure in diagonalisation routine
dsygvd, non-positive definite overlap!*" even though I changed the
parameter file type .


On Mon, Apr 20, 2015 at 12:36 PM, Iresh Shamika <wgishamika at gmail.com>
wrote:

> I went through it , it worked well .I highly appreciate your commitment
> kept towards this matter.So far I made only one as geometry converged .I
> will write to you again where it necessary.Thanks again ,it was a big help,
> done.
>
> On Mon, Apr 20, 2015 at 12:28 PM, Bálint Aradi <aradi at uni-bremen.de>
> wrote:
>
>> Dear Iresh,
>>
>> > First of all I would like to thank for making an answer and I beg my
>> > pardon to write back to earlier,I followed your instruction and I ran
>> > everything stated here .Unfortunately it ended up with the same error as
>> > 'geometry did not converge '. I request to have your further
>> > instructions on this matter.
>> >
>>
>> I am not exactly sure, what else I could do for you. Given your geometry
>> and the input file I've posted already, I managed to optimize your
>> geometry without any problems (using dftb+ 1.2 and the Slater-Koster set
>> mio). Consequently, it should work for you as well, unless
>>
>> * you use a different geometry as the one you have posted
>>
>> * you use a different SK-set from mio
>>
>> * You use a different DFTB+ version than 1.2 (although that should make
>> no difference)
>>
>> Please check in detail, whether you did everything as indicated. Also,
>> make sure to use the binary which can be downloaded from the website to
>> exclude any compilation related issues (which again should not matter...)
>>
>>   Best regards,
>>
>>   Bálint
>>
>> --
>> Dr. Bálint Aradi
>> Bremen Center for Computational Materials Science, University of Bremen
>> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
>>
>>
>>
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>>
>>
>
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