[Pw_forum] Fwd: No subject

[Yunpeng Wang]

because hybrid functionals work together only with norm-conserving pseudopotentials. The PP's you used are Ultrasoft PP's.

Yun-Peng

> Date: Mon, 19 Dec 2011 10:30:55 +0530
> From: divyasrivastava at jncasr.ac.in
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] Fwd: No subject
> 
> 
> Divya Srivastava
> Research Associate
> TSU, JNCASR
> Jakkur, Bangalore-64
> Tel: 080-2208-2834
> 
> 
> --- Original message follows ---
> Subject: No subject
> From: Divya Srivastava <divyasrivastava at jncasr.ac.in>
> To: "pw_forum-request at pwscf.org" <pw_forum-request at pwscf.org>
> Date: 19-12-2011 10:03
> 
> 
> Hi 
> I wish to do hybrid DFT on CusScS2 compound. I am not getting proper potential that I can use. 
> If I am using "(Cu,Sc,S).pz-n-van_ak.UPF " type of potentials I am getting following error : 
>      from setup  : error #         1
>      HYBRID XC not implemented for USPP or PAW
> I am using espresso-4.3 for this calculation, pbe0.
> 
> 
> Divya Srivastava
> Research Associate
> TSU, JNCASR
> Jakkur, Bangalore-64
> Tel: 080-2208-2834
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