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

[Gavin Abo]

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     
> (XC_PBE,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSSS)
> NR2V      IFFT      (R2V)
>    90   90   90    2.00  1    min IFFT-parameters, enhancement factor, 
> iprint
> ----------------------------------------------------------------------------
>
> initialized with
>
> init_lapw -b -vxc 5 -rkmax 7  -numk 1000
>
>
>
>
> >   (min_lapw) options: -j run_lapw -ec 0.0001  -cc 0.001 -p -fc 2 -i 
> 100 -innlvdw
> Sat Aug 18 02:55:32 IST 2018> (x) dstart -super
> >   (min_lapw) recover inm-file & call job run_lapw -ec 0.0001  -cc 
> 0.001 -p -fc 2 -i 100 -innlvdw
> >   (run_lapw) options: -ec 0.00001 -cc 0.0001 -p -fc 0.05 -i 100 -innlvdw
> Sat Aug 18 02:55:35 IST 2018> (x) lapw0 -p
> Sat Aug 18 02:56:02 IST 2018> (x) lapw1 -p
> Sat Aug 18 02:56:31 IST 2018> (x) lapw2 -p
> Sat Aug 18 02:56:46 IST 2018> (x) sumpara -d
> Sat Aug 18 02:56:47 IST 2018> (x) lcore
> Sat Aug 18 02:56:48 IST 2018> (x) mixer
> Sat Aug 18 02:56:50 IST 2018> (x) lapw0 -p
>
>
>
>
> Could you please have look and advice me if I am doing any mistake or 
> we may not get case.r2v_nlvdw file?
>
> regards
> Bhamu
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