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Re^4: How to reduce memory constraints for DFT calculations of say 5th row above elements...?

Siddheshwar Chopra
sidhusai@gmail.com


Dear Alex,
Yes I too noticed it Alex. But I got these coordinates after an initial optimization using Avogadro with conjugate gradients and Ghemical forcefield.. Infact such problems I even noticed when I use metal atoms too. Please suggest me how should I provide realistic geometry when metals or heavy atoms are used?
I haven't tried FIREFLY to do this yet.

Regards,

On Tue Apr 22 '14 7:55pm, Alex Granovsky wrote
----------------------------------------------
>Dear Siddheshwar,

>the input geometry is definitely wrong. Al bond orders are way
>too short. This makes DLC coordinates generator crazy.
>You should provide a realistic geometry.

>Kind regards,
>Alex Granovsky
>
>
>On Tue Apr 22 '14 7:11am, Siddheshwar Chopra wrote
>--------------------------------------------------
>>Dear Alex,
>>The o/p file is attached for your reference. I am getting this message:

>> Fatal error : not enough memory to perform the requested task!
>>   665376426   additional words of memory are required!

>>I have to increase the memory, but cannot get rid of the error. My laptop has 2GB RAM...

>>Regards,

>>On Tue Apr 22 '14 0:55am, Alex Granovsky wrote
>>----------------------------------------------
>>>Hello,

>>>and what is the exact error message? It would be just fine if you
>>>could provide sample input and output files.  

>>>Kind regards,
>>>Alex Granovsky
>>>
>>>
>>>On Mon Apr 21 '14 8:40am, Siddheshwar Chopra wrote
>>>--------------------------------------------------
>>>>Dear Sir,
>>>>I am trying to run DFT calculations for 5th row and beyond elements on my i3 processor laptop with 2GB RAM. I am using SBKJCs for the same. But I am continuously getting the memory errors. Please suggest me how to go about this situation. I am using the following commands:

>>>> $SYSTEM MEMORY=194459319 aoints=dist TIMLIM=5295600 KDIAG=0 $END
>>>> $CONTRL INTTYP=HONDO ICUT=11 ITOL=30 RUNTYP=HESSIAN SCFTYP=RHF $END
>>>> $CONTRL DFTTYP=B3LYP COORD=UNIQUE NZVAR=126 $END
>>>> $CONTRL MAXIT=10000 MOLPLT=.t. PLTORB=.t. ECP=SBKJC $END
>>>> $CONTRL EXETYP=CHECK $END
>>>> $BASIS GBASIS=SBKJC $END
>>>> $STATPT opttol=10E-7 NSTEP=200 Method=GDIIS $END
>>>> $SMP HTTFIX=.f. $END
>>>> $p2p p2p=.t. mxbuf=2048 dlb=.t. $END
>>>> $SCF dirscf=.t. fdiff= .f. diis=.t. $END  
>>>> $DFT HFX(1)=0.15 LMAX=41 NRAD=99 $end
>>>> $ZMAT DLC=.t. AUTO=.t. $END
>>>> $SCF NCONV=7 $END

>>>>Regards,


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