[QE-users] Convergence of hybrids: set dexx >> conv_thr ?

[Christoph Wolf]

Dear all,

I was wondering if there is a particular reason that a hybrid calculation
converges at the same threshold as the SCF as

tr2_final = tr2

Since my dexx converges painfully slowly after the first few iterations I
was wondering if it could be "safe" to terminate the calculation earlier?

     est. exchange err (dexx)  =       0.08363460 Ry
     est. exchange err (dexx)  =       0.00463121 Ry
     est. exchange err (dexx)  =       0.00159110 Ry
     est. exchange err (dexx)  =       0.00100574 Ry
     est. exchange err (dexx)  =       0.00063909 Ry
     est. exchange err (dexx)  =       0.00037948 Ry
     est. exchange err (dexx)  =       0.00021565 Ry
     est. exchange err (dexx)  =       0.00012503 Ry
     est. exchange err (dexx)  =       0.00007862 Ry
     est. exchange err (dexx)  =       0.00005529 Ry

...
(30 ACE cycles later)
     est. exchange err (dexx)  =       0.00000155 Ry
     est. exchange err (dexx)  =       0.00000154 Ry
     est. exchange err (dexx)  =       0.00000153 Ry
     est. exchange err (dexx)  =       0.00000152 Ry
     est. exchange err (dexx)  =       0.00000152 Ry

when looking at eigenvalues at gamma (this is from a molecule) they are
basically static at this point.

I am mainly wondering because there is no variable that controls tr2_final
independently from tr2 so I guess there must be a good reason for that...

thanks in advance!

Best,
Chris
-- 
Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
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