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GrEv
grevgen13@gmail.com

I think you can increase the memory to 400 or even to 450. Maybe this will help.

Best,
Evgeniy

On Sat Oct 29 '16 5:14pm, Masoud Nahali wrote
---------------------------------------------
>Hi

>I am working on some systems with about 30-70 atoms of Ir and for optimization process I get "not enough memory" error. The only thing comes to my mind is reducing delang=80 deltor=80 ! but it would not be an efficient optimization process. Is there another way to reduce the memory needed ?

>input :
> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE DFTTYP=REVPBE0 MAXIT=800 MULT=1
>  d5=.t. INTTYP=HONDO ICUT=11 ITOL=30 ICHARG=0 d5=.t. NZVAR=108 ECP=SBKJC $END
> $SYSTEM TIMLIM=60000000 MWORDS=200 $END
> $BASIS GBASIS=SBKJC $END
> $STATPT NSTEP=200 OPTTOL=0.0001 $END
> $SCF DIRSCF=.TRUE. NCONV=5 MAXDII=40 FDIFF=.FALSE. $END
> $zmat dlc=.true. auto=.true. delang=80 deltor=80 frattl=1e-12 dlctol=1e-7
>  orttol=1e-8 $end
> $DATA
> Ir-38-1
>C1
>Ir  77        -2.07466       -1.25787        1.63013
>Ir  77        -1.45753       -8.58411       -2.03929
>Ir  77         1.14715       -6.01522        2.44842
>Ir  77         1.28781       -2.34749       -1.17076
>Ir  77        -5.55723       -5.07822        1.33418
>Ir  77        -2.19122       -4.30144       -3.46762
>Ir  77         1.36659       -4.16323        0.68359
>Ir  77        -0.45005       -4.26075       -1.35392
>Ir  77        -1.20780       -1.69278       -0.78608
>Ir  77        -0.52265       -6.12252        0.49481
>Ir  77        -2.21675       -6.19001       -1.49119
>Ir  77         0.46430       -1.79207        1.18958
>Ir  77        -2.13444       -3.15683        3.42853
>Ir  77        -4.66561       -3.83991       -2.88120
>Ir  77        -3.85577       -5.00584        3.31372
>Ir  77        -2.91145       -1.93167       -2.74223
>Ir  77         0.40950       -6.77410       -1.99721
>Ir  77        -5.48841       -3.26490       -0.45295
>Ir  77        -1.28163       -3.67970        1.07817
>Ir  77         2.05016       -4.78765       -1.73550
>Ir  77        -1.36302       -6.74207       -3.87537
>Ir  77        -3.06208       -5.62875        0.92805
>Ir  77        -3.73059       -1.35313       -0.32368
>Ir  77         0.22184       -8.50659       -0.08932
>Ir  77        -3.91360       -3.10493        1.56218
>Ir  77        -1.33103       -5.57490        3.05347
>Ir  77        -4.88934       -5.72370       -1.09452
>Ir  77        -2.31527       -8.19339        0.37579
>Ir  77        -3.08403       -7.46587        2.74718
>Ir  77        -3.00061       -3.74951       -0.92284
>Ir  77         0.31837       -4.86480       -3.74014
>Ir  77        -0.60415       -7.94368        2.31910
>Ir  77         0.41956       -3.64017        3.04606
>Ir  77        -4.78666       -7.52781        0.75480
>Ir  77        -3.97174       -8.10493       -1.61784
>Ir  77        -3.91079       -6.23807       -3.43892
>Ir  77         1.99944       -6.61528        0.02620
>Ir  77        -0.43379       -2.41333       -3.16154
> $END

>Sincerely Yours
>Masoud
>