Error in IR calculation

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Hello everyone.

I am trying to run a job for IR spectra of my system. But job terminates after creating the huge files and gives the following error:


       Quadratically convergent ROHF

Convergence threshold     :          1.000E-06
Maximum no. of iterations : 30
Final Fock-matrix accuracy: 1.000E-08
----------------------------------------------


Integral file          = ./zno24.aoints.0
Record size in doubles = 65536 No. of integs per rec = 32766
Max. records in memory = 0 Max. records in file = 1550798
No. of bits per label = 16 No. of bits per value = 64

eaf_write: rc ne bytes -1999 bytes 524288
  IO offset    12724994048.0000     
IO error message >Write Failed
------------------------------------------------------------------------
int2e_packed_buf_write: write failed 0
------------------------------------------------------------------------
-----------------------------------------



The space allocated on the workstation for me is 20Gb and the files are occupying more than 24 Gb. So kindly guide me how can i solve this problem. Input file is following


echo
start zno24

title "zno24"

charge 0

memory total 800 heap 200 stack 200 global 400 mb
geometry units angstroms print xyz autosym
O                    -0.59423845    -2.19180520     2.19019663
Zn -1.72774246 1.54377472 1.98116351
Zn 2.78687471 -1.10607993 0.55447711
O 1.67792107 2.64006388 0.40691310
Zn 0.47039989 -0.76733259 2.91252792
O -0.11479153 1.13865133 2.93983436
O 2.25653918 -0.25321868 2.19039204
Zn 1.59299975 1.62043398 2.03072661
Zn -2.25164852 -1.64782530 1.22456433
O -2.91755736 0.15188954 1.19167128
Zn 0.06295045 -3.00719881 0.49348308
O -1.76724481 2.59788086 0.28892503
O 1.76724481 -2.59788086 -0.28892503
Zn -0.06295045 3.00719881 -0.49348308
O 2.91755736 -0.15188954 -1.19167128
Zn 2.25164852 1.64782530 -1.22456433
O -1.67792107 -2.64006388 -0.40691310
Zn -2.78687471 1.10607993 -0.55447711
Zn 1.72774246 -1.54377472 -1.98116351
O 0.59423845 2.19180520 -2.19019663
Zn -1.59299975 -1.62043398 -2.03072661
O -2.25653918 0.25321868 -2.19039204
O 0.11479153 -1.13865133 -2.93983436
Zn -0.47039989 0.76733259 -2.91252792
end
basis
Zn library lanl2dz_ecp
O library 6-31++g
end
ecp
Zn library lanl2dz_ecp
end
driver
tight
end
task scf optimize
task scf freq



Thank you

Regards
S
Quote:username
quote
atvinder Singh

Forum Vet
Threads 8
Posts 1374
use direct SCF
You are either running of disk space or getting a disk error.
Switching to direct SCF will circumvent the problem

scf
direct
end

http://www.nwchem-sw.org/index.php/Release66:Hartree-Fock_Theory_for_Molecules#DIRECT_and_...


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