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) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130315/132c34ff/attachment.html
