[Wien] SCF with Force convergence

[Nandan Tandon]

Dear Stefaan,

Thank you for your comments.

I did check that :DIS is converging and now i will increase the number of 
iterations to let convergence take place.

nandan.


On Thu, 12 May 2005, Stefaan Cottenier wrote:

>
>> I am attaching the struct file and the in1c file. I was trying to get
>>
>> force convergence for the system::
>> runsp_lapw -i 50 -it -fc 10 -cc 0.01
>>
>> The scf cycle stops after the charge convergence criterion is met
>> with the
>> message "FORCES NOT CONVERGED" in the case.dayfile. I have done
>> single
>> k-point calculation (by allowing a shift).
>
> This means that within the limit of 50 iterations you allowed, the
> forces did not converge to a precision better than 10. If during these
> 50 iterations :DIS shows a tendency of getting smaller, just continue
> your calculation (you can specify up to -i 999). If :DIS is oscillating
> instead, you should look for the origin of that problem instead.
>
> Stefaan
>
>
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Nandan Tandon
Research Student
Department of Physics,
University of Pune
Pune-411007                             Tel.(O)+91-20-25692678 ext 426
MAHARASHTRA, INDIA.                     Fax.(O)+91-20-25691684 
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