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Ankita Jaiswal
Nov 7, 2021, 9:23:07 PM11/7/21
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Dear all,
Greetings of the day. I am a new user of NWchem. I was trying a DFT optimization and ended up with an abnormal termination with the error "int2e_buf_cntr_unpack: invalid count " . Can anyone help me with this issue.
Thanks in advance.
Regards
Ankita
Edoardo Aprà
Nov 7, 2021, 9:30:23 PM11/7/21
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You might want to upload the input and output files
Ankita Jaiswal
Nov 8, 2021, 10:29:43 AM11/8/21
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Herein I have attached the input and the output files
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Edoardo Aprà
Nov 8, 2021, 12:45:22 PM11/8/21
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This output files has a different issue ... do you still have the output file for the issue your first reported on November 7th?
Ankita Jaiswal
Nov 8, 2021, 1:52:19 PM11/8/21
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Probably the output file is overwritten during resubmission of the job. In my first input, I hadn't mentioned the 'driver' and 'set quick guess t' options; then I got the error mentioned in the mail. When I resubmitted the job with 'driver' and
'set quick guess t' options, I encountered the error "driver: task_gradient failed "(output file attached). I am unable to get both errors. And one more thing that I want to enquire about is why even with 300 cycles, SCF convergence fails. Shall I increase the number of SCF cycles for convergence or try some other means?
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Edoardo Aprà
Nov 9, 2021, 1:05:20 AM11/9/21
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This is how I would modify the input file
basis spherical
* library 6-311+G**
end
driver
clear
maxiter 300
end
dft
direct
noprint "final vectors analysis"
xc m06-2x
mult 1
convergence fast
iterations 300
end
set quickguess t
task dft optimize
* library 6-311+G**
end
driver
clear
maxiter 300
end
dft
direct
noprint "final vectors analysis"
xc m06-2x
mult 1
convergence fast
iterations 300
end
set quickguess t
task dft optimize
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