restart the optimization
Clicked A Few Times
4:43:56 AM PDT - Wed, Aug 28th 2013
HI all,

I ran the DFT optimization, it came out of convergence failure.

So i want to restart it, but instead of start, i change it to restart.. but its not working. ( its starting from scrath again)


how do we restart the task


Thanks

Karteek

Forum Vet
9:30:38 AM PDT - Wed, Aug 28th 2013
Karteek,
The restart input file should just contains three line:
memory, restart and task. For example

memory 550 mb
restart h2o
task dft optimize


If you simply change start to restart in a complete input file,
all the steps will be processed again.

http://nwchemgit.github.io/index.php/Release62:Top-level#START_.2F_RESTART

Cheers, Edo


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