[Wien] optimize.job script for mBJ functional

[Peter Blaha]

Most of these steps are a "one-time" step. (You can leave R2V on all the time,..)
Most likely once you have done one volume with mBJ by "hand", you can run a
normal optimize.job. (maybe with -it 100)
You may have convergence problems .... ?

In any case, please remember that mBJ is NOT an energy functional, but only a
POTENTIAL ! It uses the regular PBE functional to calculate E-xc.

Am 08.02.2011 11:49, schrieb Francisco Garcia:
> Dear users,
>
> Can someone kindly post the optimize.job script for the Tran-Blaha BJ
> functional. I am not sure about how to include the intermediate steps
> following the regular scf run (eg. change NR2V to R2V case.in0, etc.)
> in the stanadard optimize.job script, while preserving the original
> PBE-SCF and mBJ-SCF densities. What I find confusing is the charge
> density extrapolation. Once case.in0, case.in0_grr, and case.inm_vresp
> are included in the current run, the SCF density changes and it may no
> longer be valid for the regular scf run of the next data point (volume
> change).
>
> Thank you.
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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