WC: Difference between revisions
No edit summary |
No edit summary |
||
| (2 intermediate revisions by the same user not shown) | |||
| Line 13: | Line 13: | ||
::<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 | == Related tags and sections == | ||
{{TAG|IMIX}}, | {{TAG|IMIX}}, | ||
{{TAG|INIMIX}}, | {{TAG|INIMIX}}, | ||
| Line 27: | Line 27: | ||
{{sc|WC|Examples|Examples that use this tag}} | {{sc|WC|Examples|Examples that use this tag}} | ||
[[Category:INCAR | [[Category:INCAR tag]][[Category:Density mixing]] | ||
Latest revision as of 14:45, 17 October 2024
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