[ase-users] ASE relaxation

["김민철"]

Hi all,I have an inquiry on ASE relaxation calculations.If I set the calculator to Vasp and do structure optimization with ASE internal optimizers,does the ASE code get the force, hessian and energy from VASP and feeds it to the ASE internal optimizer?If this is the case It is more reasable to let VASP to only perform single point calculations instead of structure optimization right?Thanks=============================================Dr. Min-Cheol Kim Post Doc.Computational Science Research CenterKorea Institute of Science and Technology (KIST)Hwarangno 14-gil 5, Seongbuk-gu, Seoul 136-791Republic of Korea Cell : +82-10-5376-9401Email : mincheolkim at kist.re.kr=============================================
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