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

[Paolo Giannozzi]

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)
> 
> 
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