[Wien] optimized RKmax

[Peter Blaha]

First questions: are both calculations converged  or stopped 
automatically after 40 cycles ?? Is :DIS comparable and small ?

In magnetic systems (in particular when you use GGA+U ??) it is always 
possible to obtain several local-minimum solutions.

Compare your total energies, the lower one should be the ground state 
(or at least more stable).

On 07/13/2015 12:46 PM, Seyyed Amir Abbas Emami wrote:
> ​Dear Prof. Peter Blaha
>
>   I run first a program by using lattice parameter=5.95 and then using
> its .clm for next program with lattice parameter=6.08 by the method
> which you mentioned. Furthermore I start running the latter program
> (6.08) without using any previous .clm  file in separate directory.But
> the results of two programs (with and without using previous .clm) were
> different. For example MTOT for first one was 0.99 which was close to
> value of program with 5.95 but for the second one it was 4.36. Also for
> more information i use WIEN2k_11.1 and all of initial parameters leave
> by default value for both program except k-points=100. Now i am
> confusing what is wrong?
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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