ADMM with Mixing

M. Brehm brehmin... at
Mon Mar 9 16:39:42 UTC 2015


I would like to perform some calculations (CELL_OPT) on solid state 
lattices (metal oxides) with hybrid functionals in CP2k with the efficient 
ADMM framework. However, the "ADMM_PURIFICATION_METHOD MO_DIAG", which is 
the default, only works together with OT, and for my systems it would be 
better to use Broyden mixing with Fermi-Dirac smearing instead. How should 
I setup my calculation? Should I use another ADMM purification scheme (or 
maybe none at all)?

Best regards,
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