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

[Iresh Shamika]

Sir,
I would like to how to do a geometry optimization using constrain bond
length because I want to plot varying bond length versus total energy .I
want to change the bond length with in a range.Please have your
consideration .

Thank you,
Iresh.

On Wed, Apr 22, 2015 at 1:58 PM, Iresh Shamika <wgishamika at gmail.com> wrote:

> Sir ,
> I managed to overcome from that error .Finally now all the molecules
> getting geometry optimized but two of them showed weird structures due to
> stretching.I attached the geo_end.xyz file along with this email.Please
> have your consideration about this matter.
> Thank you,
> Iresh.
>
>
> On Mon, Apr 20, 2015 at 9:08 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:
>
>>
>>
>> On 04/20/2015 09:33 AM, Iresh Shamika wrote:
>> > Sir,
>> > Again I cling with this error "*-> Failure in diagonalisation routine
>> > dsygvd, non-positive definite overlap!*" even though I changed the
>> > parameter file type .
>>
>> This is usually a sign of a badly defined structure, typically if atoms
>> are quite close to each other (e.g. because of ill defined periodic
>> boundary conditions.)
>>
>>   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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