WC

WC = [real]
Default: WC = 1000. 

Description: WC specifies the weight factor for each step in Broyden mixing scheme (IMIX=4).

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• WC>0

Set all weights identical to WC (resulting in Pulay's mixing method), up to now Pulay's scheme was always superior to Broyden's 2^nd method.

• WC=0

Switch to Broyden's 2^nd method, i.e., set the weight for the last step equal to 1000 and all other weights equal to 0.

• WC<0 (implemented for test purposes: not recommended)

Try some automatic setting of the weights according to:

$W_{\rm {iter}}=0.01|{\rm {WC}}|/||\rho _{\rm {out}}-\rho _{\rm {in}}||_{\rm {precond.}}\,$

in order to set small weights for the first steps and increasing weights for the last steps.

Related Tags and Sections

IMIX, INIMIX, MAXMIX, AMIX, BMIX, AMIX_MAG, BMIX_MAG, AMIN, MIXPRE

Examples that use this tag

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