I need to optimize the Zn doped TiO2 (101) surface using DFT+U. I would like to know the input for INCAR files:What are the input for the following. Pls help. Thank you.
LDAUL =
LDAUU =
LDAUJ =
Input details for Zn atom (DFT+U)
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vsdgun
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Input details for Zn atom (DFT+U)
Last edited by vsdgun on Tue Aug 27, 2013 5:19 am, edited 1 time in total.
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support_vasp
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Re: Input details for Zn atom (DFT+U)
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