[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.
More information about the users
mailing list