[Wien] mini. position

[Peter Blaha]

It is not really clear what exactly you did, but definitely you did lot of
"handwork" without knowing the details.

RKmax =5.5 is probably a bit small for 3d elements.

Compare the two lines:   One says "partial forces", the other one "total forces".
Partial forces are incomplete and only used during scf to monitor scf-convergence.
With the switch -fc xx, it will switch in the last scf to "total forces".
(You did read the UG ?)

> :FOR002:   2.ATOM        115.334         96.375         63.354         
> -0.024 partial forces
> ------------------------------------------------------------------------------------------------------------------------------
> 
> 
> ---------------------------------------FeZn35_relax.scf_mini 
> ------------------------------------------------------
>        :FOR002:   2.ATOM         10.382          8.314          
> 6.217         -0.053 total forces
> -------------------------------------------------------------------------------------------------------------------------------
> 
> I read the UG and notice that the case.scf_mini can be used to monitor 
> the relaxtion process and the above value in case.scf_mini shows there 
> comes to one relax structure. While the case.scf file shows the process 
> of self-consistent of one structure. However, there should not be such a 
> huge difference between the two files of the force on the same atom.

With which command did you produce case.scf_mini, such that it contains only
one result and stopped with large forces ???

-- 
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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
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