[Wien] Problem with minimization

[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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