| 4:54:06 PM PDT - Thu, Oct 6th 2011 |
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Look up a little earlier in the output file. Many possibilities here:
1. You reached the maximum number of geometry optimization steps. Solution, increase number of steps.
2. You did not converge the DFT energy calculation. Solution, increase number of steps.
3. You reached the time limit of your job and the code noticed and stopped.
Which case applies to you can be found in the output file, but not in this last line.
Bert
Quote: Oct 6th 8:49 pmdft optimize failed 0 ------------------------------------------------------------------------ ------------------------------------------------------------------------
current input line :
37: task dft optimize
------------------------------------------------------------------------
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This type of error is most commonly associatated with calculations not reaching convergence criteria
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For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section: [google][yahoo]google[/yahoo][/google]
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