Author Topic: reinitialize a job  (Read 3531 times)

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Offline jdgayles16

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reinitialize a job
« on: May 21, 2010, 23:09 »
Is it okay to reinitialize a job with a different mesh cutoff, all other parameters the same?

Offline Anders Blom

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Re: reinitialize a job
« Reply #1 on: May 21, 2010, 23:28 »
Yes. You can even change the k-point sampling and a lot of other parameters. The only thing which will make the code object is if you change the atoms (except the coordinates, those are ok to change) or basis sets. Put in another way, the matrix layout of the old and new system must match.