[Pw_forum] what is w1 and w2 for bfgs relaxed calculation

yukihiro_okuno at fujifilm.co.jp yukihiro_okuno at fujifilm.co.jp
Wed Apr 25 07:32:38 CEST 2007


Dear PWscf users.

I met not conserved force in relaxed calculation for slightly
titled crystal structure for PZT in order to get e15 piezoelectric
calculation.

So I want to remedy this problem.

In relaxed calculation in bfgs scheme, I set parametr w1 and w2 by
default value, but what is this parameter means?  and if this parameter
is important for improve the convergence for force, how should i
change this value when the force is not conserved.

Sincerely,




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