[Pw_forum] About trust_radius

robert.guzman guzmanar at cab.cnea.gov.ar
Tue Nov 11 17:19:26 CET 2014


Hi everyone.

What is the meaning of trust_radius_ini, trust_radius_max, 
trust_radius_min?

I am supposing that:
if trust_radius_ini = 1.d-2 then QE moves all the atoms of the unit cell 
in 0.00529 A in a random way. And after the QE calculates the forces and 
the new displacements? and if the displacement of one atom (d_a) is 
greater than "trust_radius_max" then QE makes that 
"d_a=trust_radius_max" in the direction of the force.

I didn't found this information in the web. Please someone can help me?

Best Regards.

Mgter. R. M. Guzmán A.
Insituto Balseiro. Argentina.





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