[Pw_forum] Conjugate Gradient minimization not converged after 50 iterations
Jonas Baltrusaitis
jasius_1 at yahoo.com
Fri May 1 16:04:39 CEST 2009
Dear all,
while running normal mode calculation on a large system I can see that conjugate gradient minimization does not converge after 50 iterations in some modes. By inspection, some modes converge in 46-48 iterations. Would increasing number of iterations solve that problem? Is it a problem at all as residual after 50 iterations is quite small, does that mean it's acceptable as calculations continue?
*** Starting Conjugate Gradient minimization ***
d2ion: alpha = 0.50
*** mode # 1 : using asr
*** mode # 2 : using asr
*** mode # 3 : using asr
*** mode # 4 : 46 iterations
*** mode # 5 : 45 iterations
*** mode # 6 : 48 iterations
*** Conjugate Gradient minimization not converged after 50 iterations
residual norm |Ax-b|^2 : 0.1718E-13
*** mode # 7 : 50 iterations
*** Conjugate Gradient minimization not converged after 50 iterations
residual norm |Ax-b|^2 : 0.1148E-13
*** mode # 8 : 50 iterations
thanks
Jonas Baltrusaitis
University of Iowa
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