[Wien] Slow convergence of charge

[Peter Blaha]

Send me your struct file and a short description of your input parameters
(if different from defaults) to my private email.

Am 22.12.2014 um 05:18 schrieb 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 <mailto: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 <mailto: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
>         ------------------------------__------------------------------__------
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>
>     --
>     Dr. Shafqat Hussain Shah
>
>
>
>
> --
> Dr. Shafqat Hussain Shah
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------