[CP2K:5305] Strange Geometries from all-electron DKH calculations of W(OH)6

M. Brehm brehmin... at googlemail.com
Tue Jul 1 20:50:48 UTC 2014


I just wanted to ask if you already found out something about the origin of 
the DKH problem. I am wondering if also the single point calculations I 
performed from non-DKH geometries are affected (orbital energies, etc.)

Best regards,
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