larger wigner seitz radius during relaxation in VASP?

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arwa68
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Joined: Tue Dec 16, 2014 1:15 pm

larger wigner seitz radius during relaxation in VASP?

Post by arwa68 »

Dear Mr,
I would like to ask if using larger wigner seitz radius during relaxation in VASP would still provide a correct final structure? I did first several calculations for the bulk to find wigner seitz radius that contains most of the charge without overlapping between atoms. I find that the relaxation time increased when I used larger wigner seitz, I am wondering which final configuration would be more accurate: with the default wigner seitz radius or with the larger one that contains more charge? In other words, can the large size of radius prevent the structure from reaching lower energy configuration?

Thanks for your help

Regards,
Arwa
graeme
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Re: larger wigner seitz radius during relaxation in VASP?

Post by graeme »

A specified WS radius is just used to analyze results, such as calculations of local charge or density of states. This setting should not effect your relaxation (time or final structure). Note that this is unrelated to the VTST code and should be addressed by the vasp guys.
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