Any one can please help me to give the exact procedure to get Maximally localised Wannier function(MLWF) from HSE calculation. Thanks in advance.

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Christian Helman

Hi.

As far I know, there is no difference.

You first converge the scf with the HSE activated using the software package you have (VASP WIEN QE, etc). Then, depending the package, need to transform to Wannier90 input. Finally run wannier90. This is in general.

HSE only afects the scf run. Once you have converged the scf, there's no need to specify that you use HSE for the MLWF.

Greeting

Ranjan Kumar Barik

Ok thanks Helman, i will try this.