[Wien] B3LYP calculation

[Santanu Pathak]

I am following those steps ofcourse only after running a simple calculation
with PBA-GGA potential.
for convenience, I am copying the 3 files in0, in0_grr and inhf I have
edited for B3LYP calculation.
Kindly tell the solution.

*in0 file*

TOT  XC_PBE     (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)

NR2V      IFFT      (R2V)
  40  40  40    2.00  1    min IFFT-parameters, enhancement factor, iprint

*in0_grr file*

TOT   EX_SLDA EC_NONE VX_SLDA VC_NONE (
 (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
R2V      IFFT      (R2V)
  24  24  40    2.00  1    min IFFT-parameters, enhancement factor, iprint

*inhf file*

0.2         alpha
F            screened (T) or unscreened (F)
0.165        lambda
10           nband
6            gmax
3            lmaxe
3            lmaxv
1d-3         tolu

-------------********************------------------************************-------------------------------***************************-----------------

*Best Regards,*

*Santanu Pathak*
*Senior Research Fellow*
*Variable Energy Cyclotron Centre*

*1/AF Bidhan Nagar, Kolkata-700064, India*
*Phone no.: 033-2318-4460 / **09163419475*



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11/15/19,
12:56:45 AM

On Fri, Nov 15, 2019 at 12:46 AM Santanu Pathak <santanupathak21 at gmail.com>
wrote:

> I am trying a B3LYP calculation.
> I have followed steps as given in manual (p 52 of manual at 2018).
> 1. XC_B3LYP in case.in0
> 2. EX_SLDA and VX_SLDA in case.in0_grr
> 3. selected unscreened and alpha 0.2 in case.inhf
> and then running command     run_lapw -hf
>
> But error is coming as follow. What's the solution?
>
>  LAPW0 END
>  LAPW0 END
>
> *cp: cannot stat âTadop_neut_relax_PBE_K100.kgen_ibzâ: No such file or
> directorycp: cannot stat âTadop_neut_relax_PBE_K100.klist_ibzâ: No such
> file or directory*
>  LAPW1 END
>  LAPW2 END
>  CORE  END
> OPEN FAILED
> >   stop error
>
> *Best Regards,*
>
> *Santanu Pathak*
> *Senior Research Fellow*
> *Variable Energy Cyclotron Centre*
>
> *1/AF Bidhan Nagar, Kolkata-700064, India*
> *Phone no.: 033-2318-4167 / **09163419475*
>
>
>
>
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