[Wien] how to use optB88-vdW with wien2k-18.1 (fwd)

[Peter Blaha]

Yes, you can change it, but then you are using NOT what is called in 
literature optB88-vdW, but the "Bhamu-B88 functional".

If you want to use what is called "optB88", you need to follow the 
instructions in the UG.

Am 17.08.2018 um 10:04 schrieb Dr. K. C. Bhamu:
> aah,
> 
> I got it, yes we can!!
> 
> 
> thanks
> 
> 
> 
> 
> On Fri, Aug 17, 2018 at 1:29 PM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com 
> <mailto:kcbhamu85 at gmail.com>> wrote:
> 
>     Hii Tran,
> 
>     Sorry to interrupt you again,
> 
>     I see in UG that I need to modify case.in0 with EX_OPTB88 *EC_LDA
>     *VX_OPTB88 *VC_LDA*
> 
>     I am dealing all other cases with PBE so should I change LDA to PBE
>     or optB88_vdw is run only with LDA so that I should not change
>     anything as in above EX/EC/VX/VC?
>     Page number 116-118 of UG does not say much clear about PBE.
> 
> 
> 
>     regards
>     K.C. Bhamu
> 
>     On Fri, Aug 17, 2018 at 12:49 AM, <tran at theochem.tuwien.ac.at
>     <mailto:tran at theochem.tuwien.ac.at>> wrote:
> 
>         Hi,
> 
>         The file case.r2v_nlvdw will be generated and used during the
>         calculation. You don't need to care about it.
> 
>         The steps for DOS, band structure and optics are exactly the same
>         as with usual LDA or GGA.
> 
>         The extra computational time due to NLVDW does not depend on
>         RKMAX or k-mesh. It depends on the size of the unit cell and on
>         the value of plane-wave expansion cutoff GMAX in case.innlvdw.
> 
>         If you don't need to optimize position of atoms in the
>         unit cell (i.e., no "-min"), then replace "T" by "F" in the
>         last line of case.innlvdw. This will reduce significantly
>         the NLVDW computational time.
> 
>         F. Tran
> 
>             Dear Wien2k users
> 
>             I have a few questions for optB88-vdW with Wien2k_18.1.
> 
> 
>             I need to use optB88-vdW for a perovskite structure.
> 
>             What I found from the mailing list and UG;
> 
>             1. Need two files case.in0 and case.innlvdw to use this
>             function and can optimize the structure with this NL functional.
>             2. One should add "–nlvdw" run(sp)_lapw script.
> 
> 
>             Now I have below queries:
> 
>             1. It is mentioned to use "case.r2v_nlvdw" file [1], but in
>             UG nothing is said about this file. If we need to use
>             case.r2v_nlvdw then how to recall it?
> 
>             2. Do we need to treat the step in the same way as we do for
>             doss, optical and band structure or we need to modify them? If
>             we need to modify these steps then what are the necessary
>             changes (x -h xxxx show nothing about -nlvdw for calculating
>             these
>             properties)?
> 
>             3. How expensive is in comparison to PBE? If I use 12x12x12
>             mesh for PBE then how much I can reduce the mesh size
>             (running on
>             16 processor CPU)?
> 
> 
>             [1]
>             https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16549.html
>             <https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16549.html>
> 
> 
> 
>             Thanks and regards
> 
>             K.C. Bhamu
> 
> 
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> 
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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