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 <kcbham...@gmail.com
<mailto:kcbham...@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, <t...@theochem.tuwien.ac.at
<mailto:t...@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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