[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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