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
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blazing
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Holmium pseudopotential
Last edited by blazing on Tue Nov 03, 2009 2:16 pm, edited 1 time in total.
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admin
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Holmium pseudopotential
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)
maybe it helps to start with a high MAGMOM to enforce a high-spin solution (please in any case compare the total energies)
Last edited by admin on Tue Nov 03, 2009 4:16 pm, edited 1 time in total.