[QE-users] tr2_ph parameter in phonon calculations

Banhi Chatterjee Banhi.Chatterjee at ijs.si
Thu Oct 20 18:14:08 CEST 2022


Dear developers, 

I have come across the input parameter tr2_ph  for ph.X (phonon
calculations). The docmentation states it is the 'threshold for
self-consistency'. I could not find an explanation the convergence of
which physical quantities are controlled by this parameter and which
equations describe it. I tried to look through the source code but it is
a bit puzzling for me how to connect it with the threshold of the
conjugate gradient method used to iteratively solve the DFPT equations.
any suggestions would be helpful. 

Regards 

Banhi

-- 
Dr. Banhi Chatterjee
Post-doctoral researcher
Jozef stefan Institute, Ljubljana, Slovenia
e-mail: Banhi.Chatterjee at ijs.si
        banhiphy at gmail.com
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