2013 database for heavy elements

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2013 database for heavy elements
Date: 2013/05/24 16:40 Name: James Dear developers, I want to perform few pilot calculations with some heavy elements. However, lanthanides and actinides are not completely available in 2013 database. Is it okay to use 2006 database for the missing elements in new code version 3.7 ? Thanks, James

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Re: 2013 database for heavy elements ( No.1 )

Date: 2013/05/24 21:06
Name: T. Ozaki

Hi,

It is possible to use the VPS and PAO files in the database (2006) for OpenMX Ver. 3.7.
But I never recommend you to do that, since they have not been well tested, and thus the
accuracy is not guaranteed. Please try it at your own risk.

Regards,

TO

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