[Pw_forum] Controlling the convergence threshold of the exchange error in HSE calculation

[Simon Binnie]

They won't help in this case (they just allow you to have relatively loose scf convergence at the beginning of an EXX run when the accuracy of the EXX operator is poor).

In answer to the OP I don't believe there is a way to do this without modifying the code as the threshold for dexx is always assumed to be that as for the total energy.

Simon


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-------- Original message --------
From: Paolo Giannozzi <paolo.giannozzi at uniud.it> 
Date:  
To: PWSCF Forum <pw_forum at pwscf.org> 
Subject: Re: [Pw_forum] Controlling the convergence threshold of the
  exchange error in HSE calculation 
 
Not sue how they work and whether they are useful to you:
have you tried "adaptive_thr", "conv_thr_init", "conv_thr_multi"?

P.
On Fri, 2013-03-15 at 14:52 -0400, Robert Hembree wrote:
> Hi Quantum Espresso users, 
> 
> I am currently doing HSE calculations for a system I am working on. I
> have been having a hard time finding the input parameter to control
> the convergence of the exchange term. After each converged SCF cycle
> QE prints out this line”
> est. exchange err (dexx)  =       0.00000002 Ry
> I have found in my calculations, and for the properties I am
> interested in I can get away with the dexx being larger and
> considering the calculation to be complete. I want to set the
> convergence criteria for dexx to be larger than it currently is. I
> have looked into the source code and the input descriptions webpage
> and have not been able to figure out how I would do this.
> 
>  
> 
> Thanks in advance
> 
>  
> 
> Robert Hembree
> 
> Grad Student
> 
> Quantum Theory Project
> 
> University of Florida
> 
> (sorry if I double posted)
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


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