[Wien] B3LYP calculation

[Santanu Pathak]

Sorry, the in0 file is following, not the previous one.

*in0 file*

TOT  XC_B3LYP     (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

*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,
01:01:47 AM

On Fri, Nov 15, 2019 at 12:57 AM Santanu Pathak <santanupathak21 at gmail.com>
wrote:

> 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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> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> 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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>> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> 11/15/19,
>> 12:45:07 AM
>>
>
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