[Wien] optimize.job script for mBJ functional

[pascal boulet]

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Hello,

Maybe I am wrong, but I thought that these kind of "potential functional
without corresponding energy functionals" are not suitable for doing
structure optimizations...

Pascal

Le 09/02/2011 07:12, Peter Blaha a écrit :
> 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.
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

- -- 
Dr. pascal Boulet, computational chemist
University of Aix-Marseille I
Laboratoire Chimie Provence, UMR 6264
Group of Theoretical Chemistry
Avenue Normandie-Niemen
13397 Marseille Cedex 20
France
**********
Tel. (+33) (0)491.63.71.17
Fax. (+33) (0)491.63.71.11
**********
http://www.lc-provence.fr
https://sites.google.com/a/univ-provence.fr/pb-comput-chem
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