Section "4.5.13 Nonlocal van der Waals functionals" on page 58 in the
WIEN2k 18.2 usersguide [1] has the switch "-nlvdw".
Is the switch "-innlvdw" in your command below okay?
[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
On 8/17/2018 3:42 PM, Dr. K. C. Bhamu wrote:
Dear Tran,
I am not getting "case.r2v_nlvdw" file in case dir even I have a correct
case.in0 and case.innlvdw
My log file and other information:
case.in0--
TOT EX_OPTB88 EC_LDA VX_OPTB88 VC_LDA
Thanks Prof. Peter,
I got the point now.
Regards
K.C. Bhamu
On Fri, Aug 17, 2018 at 1:51 PM, Peter Blaha
wrote:
> 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",
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!!
aah,
I got it, yes we can!!
thanks
On Fri, Aug 17, 2018 at 1:29 PM, Dr. K. C. Bhamu
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
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
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
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