[ase-users] geometry optimization within vasp utilizing ASE optimizer

Bing Huang hbdft2008 at gmail.com
Fri Nov 21 03:14:31 CET 2014


Hi, ase users
I'm wondering if it's possible to do geometry optimization within vasp
using the optimizers in ase. The motivation to combine these two is that
i found siesta+ase optimzer is much more efficient than the optimizers
in Siesta, so i would expect it to be more effective than optimizers in
vasp too.

Best regards,
Bing
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