[Wien] Problem with geometry minimzation

[Saeed Bahramy]

> Ok. From this you can clearly see that E-tot and FGL does not fit  
> together.
>
> Smaller forces give less negative E-tot. (At least if forces on  
> other atoms
> do not destroy this simple logic) and since PORT minimizes E-tot, it  
> finishes,
> although it has non-zero forces.
Well, for those steps the total forces on other atoms are large and  
that's the reason why E-tot is less negative. For example in the  
second step, the total forces on all atoms are as follows:
        :FGL001:   1.ATOM                 0.000000000      
0.000000000   -16.042000000 total forces
        :FGL002:   2.ATOM                 0.000000000      
0.000000000    41.642000000 total forces
        :FGL003:   3.ATOM                 0.000000000      
0.000000000    10.710000000 total forces
and accordingly in this steps :ENE is the highest.

>
>> I'm quite sure that my struct file is correct. The initail  
>> coordinates (as well as lattice parameters) have been taken from  
>> experiment. Before restarting the min_lapw calculation,
> This does not say anything. Is R0 ok ? RMTs set properly ?
R0=0.0001 and RMT=2.5 (for all three atoms). Once again, there is no  
touching between the MT's

>
>> I do remove histories (*broyd* and *tmpM files). Below, you can  
>> find the summary of (one of) my min_lapw calculation:
>
> Is it always like this, or other runs are different ?
I always remove the histories before restarting min_lapw with a new  
case.inM

>
> If yes, the problem must be somewhere else and again, without  
> testing myself,
> I cannot give more than the "standard hints", although the problem  
> may stem
> from something completely different ( Are you using the latest  
> WIEN2k version
> and have followed all bug-fixes discussed on the mailing list ?)
>
My current version of WIEN2K is 10.

Anyway, using this version of WIEN2K, I have been able to do geometry  
optimization for other systems without any problem.

>
>>>>> This almost always means that the user (you) has set the IDFT  
>>>>> problem
>>>>> up incorrectly -- GIGO.
>>>>>
>>>>> Have you read the optimization notes at
>>>>> http://www.wien2k.at/reg_user/textbooks/ ? Do you have almost  
>>>>> touching
>>>>> spheres, bad RKMAX, k-points etc?
>
> -- 
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
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