[Wien] Slow convergence of charge

[Shafqat Hussain Shah]

Just want to update the status of my calculation.
I followed the suggestion that I should first use MSR1 and converge it with
low tolerances before starting with MSR1a for the optimization of internal
parameters. So I ran as
a>  runsp_lapw -p -i 999 -ec 0.0001 -cc 0.05 -NI  ===>>>(converged after 27
iterations)
b> Changed  MSR1 to MSR1a in case.inm and ran as
    runsp_lapw  -p -i 999 -ec 0.0001 -cc 0.001 -fc 0.5 -NI ====> (No signs
of convergence whatsoever even after 281   more iterations. Charge
convergence at best is  less then 0.01 and fluctuating.)
Therefore, it seems that given suggestion does no work and my problem still
persists.

I am going to try Prof Marks suggestion of changing TETRA to TEMPS with
0.0018.
I am worried that I do not have a clue of the problem. In my opinion it
should work without any problem as it worked for structures generated by
the OPTIMIZER.
Any suggestion/ideas are warmly welcomed. I understand it is hard to
comment without complete  input/output files, but their sizes are larger
than permitted sizes for the mailing list. Please let me know about  any
information that you need I would be happy to provide it.
Best,
Thanks in advance.
Dr. Shafqat



On 16 December 2014 at 15:24, Shafqat Hussain Shah <shafqatshah at gmail.com>
wrote:

> Ok.
> Perhaps I was wrong in understanding that MSR1a could be started without
> first using MSR1.
> Now I have started a scf calculation with MSR1 and low charge tolerance.
> If it converges then I will restart it with MSR1a.
> Cheers,
>
> On 16 December 2014 at 15:05, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:
>>
>> On 16.12.2014 13:51, Shafqat Hussain Shah wrote:
>>
>>> In my case when I am using
>>> MSR1a from the start I have following first and last twenty iterations
>>>
>>
>> And again: why you are using MSR1a from the start? This is wrong. Your
>> atoms are moved in the first iterations to an absolutely wrong positions,
>> and then very slow return to correct ones.
>>
>>
>> Best regards
>>   Lyudmila Dobysheva
>> ------------------------------------------------------------------
>> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
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>
>
> --
> Dr. Shafqat Hussain Shah
>



-- 
Dr. Shafqat Hussain Shah
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