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

[Axel Kohlmeyer]

On Mon, 21 Feb 2005, Masroor Ahmad wrote:

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

hi,

this seems a little confusing, could you please post 1-2
example inputs, that demonstrate this behavior, so we
can check, whether this make sense.

TIA,
	axel.

MA> Thanks, with regards.
MA> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.