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

[Marcin Dulak]

On 11/21/2014 03:14 AM, Bing Huang wrote:
> Hi, ase users
> I'm wondering if it's possible to do geometry optimization within vasp 
> using the optimizers in ase.
yes, also combined cell/positions optimizations are possible, see
https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/test/vasp/vasp_Al_volrelax.py

Best regards,

Marcin
> 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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