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Geometry Optimization does not converged after many iterations
Amir Nasser Shamkhali
amir_n_shamkhali@yahoo.com
Dear All
I have a problem in structural optimization of a Mn complex. I have tested many basis sets and DFT functionals. But the RMS of gardient is not lowered than 0.0001000 and the following massage is appeared after 60 iterations:
MAXIMUM GRADIENT = 0.0003210 RMS GRADIENT = 0.0001150
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS -0.0000135315
PREDICTED ENERGY CHANGE WAS -0.0000097848 RATIO= 1.383
GDIIS STEP HAS LENGTH = 0.037744
RADIUS OF STEP TAKEN= 0.03774 CURRENT TRUST RADIUS= 0.21213
TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS
THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001480
THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000
MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00259918
INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.17777718 CPU TIME: STEP = 0.06 , TOTAL = 57879.2 SECONDS ( 964.7 MIN)
WALL CLOCK TIME: STEP = 0.09 , TOTAL = 62983.4 SECONDS ( 1049.7 MIN)
CPU UTILIZATION: STEP = 67.42° TOTAL = 91.90SCP>1 ***** FAILURE TO LOCATE STATIONARY POINT, TOO MANY STEPS TAKEN *****
UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART
Dgauss
**** THE GEOMETRY SEARCH IS NOT CONVERGED! ****
What can I do to solve this problem?
I attach my input files (external basis of Degauss density fitting basis is used. Thanks for your attention.
| This message contains the 7 kb attachment
[ opt13.inp ] Input file |
Fri Oct 8 '10 4:06pm
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