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Re^2: problematic SCF convergence

Masoud Nahali

Dear Richard and Firefly Users

I decreased the NCONV value to 4 and turned on DAMP and SHIFT (DIIS was off) but the SCF convergence status seems unfavorable !
Attached please find the SCF iterations.

On Sun Mar 27 '11 2:37am, Richard wrote
>The usual approach would be to add SHIFT=.t. (maybe DAMP=.t. as well) to the $SCF group - see manual. FSHIFT can also be useful in difficult cases - see Dec 19 2009 post. Sometimes temporarily reducing nconv for a while helps get past a problem geometry during optimizations.


>On Sat Mar 26 '11 5:26pm, Masoud Nahali wrote
>>Dear Firefly Users

>>My system has passed 23 optimization steps and suddenly at 24th step I have encountered a problematic SCF convergence. As I checked there is not any large spin contamination and the spin parameters are SPIN SZ=2.000
>>and S-SQUARED=6.289. The system contains Ni,C,O, and H and its multiplicity is 5. Below is my input file parameters and attached please find the SCF iterations. I appreciate your help in advance to find the reason and solve the problem.

>> ICHARG=0 COORD=unique d5=.t. NZVAR=366 $END
>> $zmat dlc=.true. auto=.true. NONVDW(1)=123,4,123,9,123,14,123,1,
>>123,17,123,8,124,4,124,9,124,16,124,6,124,15,124,10 $end
>>! to activate P2P inteface and DLB:
>> $P2P P2P=.T. DLB=.T. $END
>>! to speed up Huckel guess:
>> $smp call64=.t. mkl64=8 load=0 ssg32=0 msu32=0 mkllvl=3 $end
>> $BASIS gbasis=LANL2DZ extfil=.t. $END
>>Best Wishes

>> Masoud
>>Masoud Nahali, Sharif University of Technology

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[ This message was edited on Thu Mar 31 '11 at 3:50am by the author ]

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