[Wien] B3LYP calculation

[Peter Blaha]

Please read the UG about hybrid calculations.

You should do   init_h_lapw; not just copy some input file.

You miss the k-meshes for Hartree-Fock.

Am 14.11.2019 um 20:16 schrieb Santanu Pathak:
> 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 
> directory
> cp: 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//
> /
> 
> /
> 
> Mailtrack 
> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> 
> 	Sender notified by
> Mailtrack 
> <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&> 
> 11/15/19, 12:45:07 AM 	
> 
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------