[Wien] Force optimization is not converging for a spinel compound

[shamik chakrabarti]

Dear Laurence Marks,

                       Thank you for your response. Yes, we have changed
the structural model a bit & started the simulation again. Let's see how it
runs.

Thanking you,

with regards,

On Thu, Apr 16, 2015 at 12:49 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> Without more specific details it will not be possible to help you as there
> are too many possibilities. Almost certainly you have made some mistakes in
> the setup of the model, but we cannot say what.
>
> Provide your struct file, details of how the energy is changing, k-pts and
> RKMAX as a start.
>
> ___________________________
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
> On Apr 16, 2015 1:20 AM, "shamik chakrabarti" <shamikphy at gmail.com> wrote:
>
>>   Dear wien2k users,
>>
>>                           We are working on a AB2O4 type spinel compound
>> of space group Fd3m. After volume optimization (converged successfully) we
>> have started force minimization with PORT option first. But as the force
>> was not converged with that, we have set NEWT in case.inM file. However,
>> still for the first structure itself, force is not converging & the output
>> are displayed as "Force not converged" at the first structure itself.
>>
>>  So, what could be the causes and the solution/remedy for the same.
>>
>>
>>  Any response in this regard will be very helpful for us.
>>
>>  Thanks in advance.
>>
>>  with regards,
>>   --
>>  Shamik Chakrabarti
>> Senior Research Fellow
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
>
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>


-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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