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Holmium pseudopotential

Posted: Tue Nov 03, 2009 2:16 pm
by blazing
Dear admin,
Dear all,

Could you please help me to find PP for Holmium. PAW-PBE PP, distributed with the code, gives too small magnetic moment.

Thanks in advance

Mikhail
<span class='smallblacktext'>[ Edited ]</span>

Holmium pseudopotential

Posted: Tue Nov 03, 2009 4:16 pm
by admin
the PPs are well tested, therefore please specify what you mean by 'too small magnetic moment" (local moment, moment of the bulk cell?)
maybe it helps to start with a high MAGMOM to enforce a high-spin solution (please in any case compare the total energies)