[Wien] small forces in minimization

[Peter Blaha]

Are you sure your case.inM file is correct and has a "1.0" for the 
z-component for all atoms ?
Otherwise, please have a look into case.outputM. It lists quite clearly 
which force components are converged and which are not. It also gives 
hints when it could not further optimize the structure since the total 
energy and the corresponding forces are not in full agreement (maybe due 
to limited convergence)
Are you using the latest version (also of the min_lapw script ? Otherwise 
try    min -I

> Dear users,
> I'm running a minimization of atomic positions within a 12-atom unit cell.
> I used -fc 1.0 for run_lapw and force tolerance 2.0 for PORT.
> After several struct changes, I program stopped saying " (mini) PORT
> stopped -> exit ". The forces of the last iteration in case.scf_mini are
> as follows:
> :FGL001:   1.ATOM                         0.000          0.000      -6.873
> :FGL002:   2.ATOM                         0.000          0.000      -5.859
> :FGL003:   3.ATOM                         0.000          0.000      -0.907
> :FGL004:   4.ATOM                         0.000          0.000       9.023
> :FGL005:   5.ATOM                         0.000          0.000       3.813
> :FGL006:   6.ATOM                         0.000          0.000       0.223
> :FGL007:   7.ATOM                         0.000          0.000      -0.183
> :FGL008:   8.ATOM                         0.000          0.000      -0.209
> :FGL009:   9.ATOM                         0.000          0.000       0.474
> :FGL010:  10.ATOM                         0.000          0.000     -0.693
> :FGL011:  11.ATOM                         0.000          0.000     -3.626
> :FGL012:  12.ATOM                         0.000          0.000      4.433
> 
> Though these forces are not big, mini should not stop at this point since
> "geometry optimization will stop when all forces are below TOLF". I
> checked the error files. The only non-empty file is mini.error which says
> "STOP in MINI, FORCES small".
> I redid it and stopped at same point.
> Does anyone know what happened to my optimization? What steps should I
> take if I want to have all forces below TOLF?
> 
> Thanks and happy new year
> 
> Shu Miao
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 


                                      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/
--------------------------------------------------------------------------