[ase-users] Any calculator add-ons?

Augustus Low mrspiko at gmail.com
Thu Mar 31 04:23:31 CEST 2011


Dear all,

I'm trying to simulate the potential energies for both hydroxyapatite and
fluorapatite. However I'm unable to calculate their potential energies
because the EMT calculator does not support the calculations of the P, F and
Ca elements. Any idea if other calculators can help solve this problem?

Regards,
Augustus
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