[DFTB-Plus-User] How resolve geometry did not converge

[Iresh Shamika]

I also enclose the .gen file that I used for the calculation.

On Mon, Apr 13, 2015 at 8:15 PM, Iresh Shamika <wgishamika at gmail.com> wrote:

> Yap  maximal force component went  down .I will enclose the detail out
> file here with.I do  solid state calculation using DFTB+ including lattice
> vectors
>
> On Mon, Apr 13, 2015 at 7:12 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:
>
>> Dear Iresh,
>>
>> On 04/13/2015 10:53 AM, Iresh Shamika wrote:
>> > I tried the geometry optimization using DFTB+ for furyl fulgides
>> > molecules in solid state.I couldn't make it .I like to how use K point
>> > values and the other parameters I increased the number of steps more
>> > than 200 too.All the time I ended up with GEOMETRY DID NOT CONVERGE
>> > .please help.
>>
>> Hard to say anything without details. Have a look at how your geometry
>> evolve. Try to analyse the reasons for the convergence failure. Does the
>> maximal force component at least go down? Does the geometry evolve into
>> a meaningful direction? Is your geometry well defined with respect of
>> the 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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