[Wien] optimize.job script for mBJ functional

Francisco Garcia garcia.ff.000 at gmail.com
Tue Feb 8 11:49:41 CET 2011


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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