[Wien] Converged solution with PRATT

[Peter Blaha]

MSR1a also optimizes positions. A possible mixer error is that spheres 
start to overlap during this optimization. Read the error messages in 
detail.

PRATT does NOT change atomic positions, but attempts only to converge 
the electrons. Be aware: PRATT can with a small mixing give the 
impression of convergence (although it is not), or with a larger mixing 
diverge. Final convergence with PRATT is not easy to reach. You should 
use it only in rare cases where MSR1 has problems and only for some 
time, then coming back to MSR1.

Notice the difference between MSR1 and MSR1a !!!

Am 20.01.2022 um 10:51 schrieb shamik chakrabarti:
> Dear Wien2k users & experts,
>
>                               In the case of structural optimization 
> (volume or c/a etc) of some structures, I have encountered an error 
> viz., "error in mixer". However, if I switched the scheme MSR1a in 
> case.inm to PRATT, it converges smoothly. Now my queries are;
>
> (1) Is it proper to get a converged solution with PRATT i.e. it is not 
> leading to a local minimum?
> (2) Should I always need to obtain the converged solution with MSR1a 
> instead of PRATT?..
>
> Looking forward to your advice in this regard.
>
> with regards,
>
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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