Siddheshwar Chopra
sidhusai@gmail.com
Kind Regards,
On Thu Nov 6 '14 12:46pm, Alex Granovsky wrote
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>Dear Siddheshwar,
>There are two primary SCF convergence accelerators in Firefly called DIIS and SOSCF. You need to activate one of them:
>
$scf soscf=.true. diis=.false. sogtol=1000 $end or $scf soscf=.false. diis=.true. ethrsh=1000 $end
>Kind regards,
>Alex Granovsky
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>On Wed Nov 5 '14 9:44am, Siddheshwar Chopra wrote
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>>Dear Pavlo,
>>Unfortunately GUESS=HCORE did not work. Please suggest me what to do.
>>Kind Regards,
>>On Mon Nov 3 '14 7:49am, Siddheshwar Chopra wrote
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>>>Dear Pavlo,
>>>Thanks for your guidance. I have just added GUESS=HCORE... I hope it works well.
>>>Kind Regards,
>>>On Mon Nov 3 '14 5:24am, Pavlo Solntsev wrote
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>>>>A solution for this problem is simple. Just get better starting orbitals. See manual for details.
>>>>Pavlo.
>>>>
>>>>
>>>>
>>>>
>>>>On Sun Nov 2 '14 5:07pm, Siddheshwar Chopra wrote
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>>>>>Dear Users,
>>>>>This is the first time I have run a CITYP=CIS calculation. I was trying to optimize the first excited state. I get the following error:
>>>>> TIMING STATISTICS ON NODE 0:
>>>>> CPU TIME: STEP = 79971.86 , TOTAL = 80017.6 SECONDS ( 1333.6 MIN)
>>>>> WALL CLOCK TIME: STEP = 95814.03 , TOTAL = 95822.4 SECONDS ( 1597.0 MIN)
>>>>> CPU UTILIZATION: STEP = 83.47° TOTAL = 83.51SCBR> SCF DID NOT CONVERGE...NO CITYP=CIS CALCULATION
>>>>> ADDRESS 0x5FCC0952 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)
>>>>>
>>>>>
>>>>>Somebody please help me in this. I just understand that SCF did not converge. But how do I re-run this job or proceed further. For your reference please find attached the o/p file.
>>>>>Kind Regards,