WC: Difference between revisions
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::<math>W_{\rm iter}=0.01 |{\rm WC}|/||\rho_{\rm out}-\rho_{\rm in}||_{\rm precond.}\,</math> | ::<math>W_{\rm iter}=0.01 |{\rm WC}|/||\rho_{\rm out}-\rho_{\rm in}||_{\rm precond.}\,</math> | ||
:in order to set small weights for the first steps and | :in order to set small weights for the first steps and increase weights for the last steps. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
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[[Category:INCAR]][[Category:Electronic | [[Category:INCAR tag]][[Category:Electronic minimization]][[Category:Density mixing]] | ||
Latest revision as of 15:33, 6 April 2022
WC = [real]
Default: WC = 1000.
Description: WC specifies the weight factor for each step in Broyden mixing scheme (IMIX=4).
- 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 2nd method.
- WC=0
- Switch to Broyden's 2nd 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:
- in order to set small weights for the first steps and increase weights for the last steps.
Related Tags and Sections
IMIX, INIMIX, MAXMIX, AMIX, BMIX, AMIX_MAG, BMIX_MAG, AMIN, MIXPRE