Valentin Monev
vmonev@orgchm.bas.bg
MAXIMUM GRADIENT = 0.0001013 RMS GRADIENT = 0.0000270
HESSIAN UPDATED USING THE BFGS FORMULA
ACTUAL ENERGY CHANGE WAS 0.0000008052
PREDICTED ENERGY CHANGE WAS -0.0000006082 RATIO= -1.324
GDIIS STEP HAS LENGTH = 0.002556
RADIUS OF STEP TAKEN= 0.00256 CURRENT TRUST RADIUS= 0.06250
but without EQUILIBRIUM GEOMETRY LOCATED, and proceeded 15 more points, when I stopped it. In the meantime, I had taken the geometry of point 7 (energy min) as input, and (on another pc) immediately EQUILIBRIUM GEOMETRY LOCATED (MAXIMUM GRADIENT = 0.0000552 RMS GRADIENT = 0.0000142)!
Is something wrong with my pc? What is the best course of action in such circumstances - stop the job and restart from the energy minimum?
Thank you in advance.
Valentin
Edit: Actually, point 7 was taken as input, but all z coordinates were made pure zero, i.e. all 0.00xxx were cut to 0.00 to make the starting geometry completely planar. This forgotten detail may make my question meaningless...
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[ This message was edited on Tue Dec 15 '09 at 7:09pm by the author ]