[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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