[CPMD-list] Is steepest-descent for electronic degrees of freedom coupled with those for ions?

Masroor Ahmad masroor.bangesh at uni-jena.de
Mon Feb 21 14:56:19 CET 2005


Hi List,
I've this apparently curious behaviour:- Using (STEEPEST DESCENT IONS)
unexpectedly speeds up the wave-function convergence, despite never
specifying ELECTRONS on the same line. If I switch my geometry update
method to some other (e.g RFO or default GDIIS), wave-function
convergence is dramatically changed for worse.( altough without
changing anything for minimizing the energy gradient).
I'll be quite happy if STEEPEST DESCENT works for my geometry updates
and simultaneously smoothens wave-function calculation. But I want to
understand, if this option is really coupled for both ionic and
electronic cases?  
Thanks, with regards.
-- 
Your's truly
Masroor Bangesh
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