[QE-users] ESM model with vacuum/metal boundary condition (bc3)

[Ghosh, Prasenjit]

Dear all, 

I am trying to perform calculations for a charged system with assume_isolated = "esm" and using a vacuum/metal boundary condition (esm_bc='bc3'). 
However, I am confused regarding how to choose the position offset for the start of the effective screening region (esm_w). 
Some preliminary calculations by varying esm_w suggests that the results (for eg. the electrostatic potential on the vacuum side, magnitude of the bias applied to the surface, etc.) 
strongly depends on the choice of the "esm_w" variable. 

Can anyone please suggest how to choose an optimal value of "esm_w"? 

Thanking you in advance. 

With regards, 

Prasenjit Ghosh 
IISER Pune 
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