Constraints with GEO_OPT do not work (FIST calculation)

Matt W MattWa... at gmail.com
Wed Jun 29 14:38:53 CEST 2011


Hi Gabriele ,

as a quick workaround make the atoms you want to fix rigid ions.

Seems to me that the fixed ion routines (fix_atom_control) only zero the 
forces on particles, but the forces on cores and shells are separate 
thingies, so an extra bit of logic needs to go in. This only really matters 
if you wanted to have the shells relax, but the cores remain fixed - 
otherwise changing to rigid ions causes no problems.

Cheers,

Matt
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