[CP2K-user] [CP2K:13002] Energy difference between Au.inp and Au_GTH.inp in SIRIUS regtest

brhr iwao.... at gmail.com
Mon Mar 23 12:09:49 UTC 2020


Dear Professor Hutter,

Thank you for your instruction!

I figure out that Au,inp uses inner pp + (5s)2(5p)6(5d)10(6s)1 and
Au_GTH.inp uses pp + (5d)10(6s)1, the energy difference comes from this 
difference.

Regards,

Aoyama Iwao


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