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

[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>
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> 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
>>>
>>>
>>>
>>> Thanks and regards
>>>
>>> K.C. Bhamu
>>
>>
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>>
>
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