Thanks a lot.
Then all the atoms are On 2014-11-11 14:26, stefano de gironcoli wrote: > well... bfgs does not do random moves but choose the search direction > on > the basis of the forces and of the current estimate for the inverse > hessian matrix... as the system is typically not in a quadratic regime > (at least at the beginning) it does not trust the resulting step to its > full size but limits the move to a given trust_radium that is update > during the evolution starting from an initial value and limited to be > between a minimum and a maximum... > all these parametera can be set in input using the variables you are > referring to ... > > stefano > > On 11/11/2014 05:19 PM, robert.guzman wrote: > 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. > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
