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|Link||Post Time||Author||Message Excerpt|
|90||24 Mar 2006, 08:03 AM CET||bluemolecule||Hi,all
I meet scf convergence failures again while calculating the complex of Ce with CO2. Is there any improper parameters in
the SCF block in input file , whch is as follows:
Converge 1e-7 1e-5
DIIS OK=0.001 cyc=30
And integration is set to 8.
On the other hand, how can I evaluate the difficulty of scf convergence is mainly due to the internal property of Lanthanide system or other factors---such as a bad guess of initial geometry ?
the information within logfile usually says:
<Mar22-2006> <15:56:12> 291 ErrMat 0.00022871 MaxEl -0.00004184
<Mar22-2006> <15:56:15> 292 ErrMat 0.00018856 MaxEl -0.00004193
<Mar22-2006> <15:56:19> 293 ErrMat 0.00012689 MaxEl -0.00004071
<Mar22-2006> <15:56:22> 294 ErrMat 0.00011331 MaxEl -0.00003962
<Mar22-2006> <15:56:25> 295 ErrMat 0.00018667 MaxEl -0.00003716
<Mar22-2006> <15:56:29> 296 ErrMat 0.00013542 MaxEl -0.00003553
<Mar22-2006> <15:56:32> 297 ErrMat 0.00032398 MaxEl -0.00006394
<Mar22-2006> <15:56:35> 298 ErrMat 0.00015577 MaxEl -0.00003376
<Mar22-2006> <15:56:38> 299 ErrMat 0.00011683 MaxEl -0.00003301
<Mar22-2006> <15:56:39> More iterations needed. NOT CONVERGED
<Mar22-2006> <15:56:43> 300 ErrMat 0.00006948 MaxEl -0.00003426
|91||24 Mar 2006, 11:03 AM CET||Alexei Yakovlev||I'd say the parameters look ok and the SCF was moving in the right direction. Can you post the logfile lines for more interations? Was there any strange behaviour or did it converge smoothly till the end. If it's the latter then you probably just need more cycles.
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