[Wien] small forces in minimization

Shu Miao shu at its.caltech.edu
Thu Dec 30 06:30:01 CET 2004


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




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