Masoud Nahali
masoudnahali@gmail.com
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