5:59:23 PM PDT - Wed, Sep 18th 2013 |
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Does the PSPW module have the capability of dealing with fractional occupation of atomic sites? For instance, if I have a solid solution of silver and gold of Ag0.1Au0.9, can I specify all of my atomic sites as 0.1 Ag and 0.9 Au, or do I need to do an ensemble average?
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