[Wien] Problem with minimization

[Peter Blaha]

Have you looked into the right files ?  From which file are the forces below?

Check case.outputM. It should tell you if it really stopped because forces are all small
or because it could not do better (RMT overlap or inconsistencies of E and F,...)

In this file you find at the beginning a list like:
force converg.:natom,i   1   1  0.0000D+00   2.0000 Converged
force converg.:natom,i   1   2  0.0000D+00   2.0000 Converged
force converg.:natom,i   1   3  0.1180D+01   2.0000 Converged
....

Are all forces "converged" or still an "active" one ?

And at the bottom of the file you should find further information.


Am 12.09.2012 16:20, schrieb Reza Mahani:
>
> Hi Prof Blaha and wien2k users,
>
>     I am trying to optimize internal coordinates of a small semiconductor surface using mini (the 1st methods suggested in the manual):
>
>
>     min_lapw -j "runsp_lapw -I -fc 2.0 -p -it -NI -i 100"
>
> I have followed the steps mentioned in the manual but after 5 geometry it sopped with the message in case.dayfile that force is small. However, when we checked the force on
> different atoms (shown below), it shows larger forces. So we are not sure why the job stopped.
>
>
> Top of case.inM:
>
> PORT 2.00 0.35      # PORT/NEWT;  tolf, Initial Trust Radius
> 1.0 1.0 1.0 1.0   #Atom    1 Generated by pairhess
> 1.0 1.0 1.0 1.0   #Atom    2 Generated by pairhess
> 1.0 1.0 1.0 1.0   #Atom    3 Generated by pairhess
> 1.0 1.0 1.0 1.0   #Atom    4 Generated by pairhess
>
>
> Forces:
>
> :FGL001:   1.ATOM     -24.500500000     0.000000000   -49.905000000 total forces
> :FGL002:   2.ATOM      -4.855000000     0.000000000    -2.205500000 total forces
> :FGL003:   3.ATOM     -15.616000000     0.000000000    -4.224000000 total forces
> :FGL004:   4.ATOM       6.779500000     0.000000000    -6.616500000 total forces
> :FGL005:   5.ATOM       8.279000000     0.000000000    -2.916500000 total forces
> :FGL006:   6.ATOM      33.619000000     0.000000000   -40.479000000 total forces
> :FGL007:   7.ATOM      10.189500000     0.000000000    -1.776500000 total forces
> :FGL008:   8.ATOM      -0.703000000     0.000000000    -2.872000000 total forces
> :FGL009:   9.ATOM       2.128500000     0.000000000    57.396500000 total forces
> :FGL010:  10.ATOM      23.293500000     0.000000000   -34.333000000 total forces
> :FGL011:  11.ATOM      -3.002500000     0.000000000    -1.038000000 total forces
> :FGL012:  12.ATOM     -22.008500000     0.000000000    13.880500000 total forces
> :FGL013:  13.ATOM     -29.674000000     0.000000000    45.145000000 total forces
> :FGL014:  14.ATOM      16.142000000     0.000000000    23.337000000 total forces
>
>
> I would appreciate if anyone can tell me if I am doing anything wrong in setting up the calculations.
>
>
> Regards
> Reza
>
>
>
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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    WWW: http://info.tuwien.ac.at/theochem/
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