| 10:25:50 PM PDT - Sun, Jun 10th 2012 |
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I also noticed another thing: with the latest version of ECCE I seem to notice that 'noio' is now being included in the dft block when 'direct' is being chosen. Is that correct? Has this been changed in the newest version?
If memory serves me right noio can be a dangerous thing as it makes it difficult to restart calculations that crash -- although this is an experienced earned using only nwchem and not ecce which would presumably import data from the calculation continuously via the perl monitor script so it may not be much of an issue.
/Andy
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