I am wondering how VASP calculate the k gradient of KS orbitals, which is a part of the final formula of Berry-phase theory of polarization. Does VASP calculate it in numerical way? I think that is very expansive, or maybe it is calculated differently. Please help me to understand.
Thanks in advance.
A question about the Berry-phase polarization in VASP
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ynwu
A question about the Berry-phase polarization in VASP
Last edited by ynwu on Mon Jul 25, 2011 1:43 am, edited 1 time in total.
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support_vasp
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Re: A question about the Berry-phase polarization in VASP
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