ERROR WHEN ADDING print debug


Click here for full thread
Clicked A Few Times
8:42:02 AM PDT - Fri, Aug 24th 2012
Quote:Edoapra Aug 23rd 5:56 pm
Roycuevas,
Could you post the input file you are using?
Thanks, Edo



Hi Edo,

Here is the input file



start

memory 700 MB noverify

echo


geometry units angstrom noautosym
Ne 0.0 0.0 0.0
end

basis "ao basis" spherical
* library cc-pvDz
end


dft
MULT 1

xc pbe

grid fine

odft

convergence energy 1d-6

iterations 150

print debug
end

task dft



The last line in the dft section (print debug) is that one that causes the problem. Without it the calculation is done but when adding it it exists. I have used this print debug for other calculations without a problem.

Thanks.

Roger