Pavlo Solntsev
pavlo.solntsev@gmail.com
Pavel.
On Tue Apr 22 '14 8:18pm, Siddheshwar Chopra wrote
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>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,