Pulay/Broyden mixing
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hannathamleena
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Pulay/Broyden mixing
Can anyone explain what is meant by Pulay/broyden mixing scheme? When should it be used , what is the advantage of the scheme and what are the relevant key words?
Last edited by hannathamleena on Fri Jan 14, 2011 3:31 am, edited 1 time in total.
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admin
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Pulay/Broyden mixing
please have a look at the online VASP manual (users' guide on page http://cms.mpi.univie.ac.at/CMSPage/main), in particular the chapter Mixing-tags (and the papers referenced therein). The key parameter to choose a particular mixing type is IMIX
Last edited by admin on Fri Feb 04, 2011 3:35 pm, edited 1 time in total.