[Wien] surface with mBJ

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Hi Blaha,

There is a paragraph about surface with mBJ in the usersguide.
"
The TB-mBJ potential uses an average of Drho=rho over the unit cell. This
does not make sense for
surfaces or molecules. In such cases, run a similar bulk structure first,
then cp case bulk.grr to
case.grr and remove case.in0 grr. This runs mBJ with a fixed value of “c”.
"

What does 'a similar bulk structure' mean? Now I want to calculate slab
along (111) direction of NaCl
structure. At first I converge a mBJ calculation of original NaCl structure
with just two atoms. Then
I copy bulk.grr to slab.grr to do the mBJ calculation. However the
calculation divergence even if
mixer is PRATT with mix beta 0.001.

May be there is some faults in my calculation. Can you help me?

Thanks a lot.

Best,

Yonghong Zhao
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