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[francois.lallet@umontreal.ca]

Hello

I would like to test the transferability of a Zirconium PAW pseudopotential 
through the geometrical optimization of the cubic phase of zirconia in order 
to check its theoretical lattice parameter. I tried with ionmov=2 and 
optcell=2 but the lattice parameter is dramatically changed (the advice is to 
increase dilatmax but the value proposed is physically uncorrect) probably 
because the cubic polymorph of zirconia is very far from stability at T=0K. 
This phase is stable from 2643K to 2873K (meltin g point). Then I tried to 
mix the full geometrical optimisation (optcell=2) with molecular dynamic and 
I chose ionmov=8 at first in order to precise the temperature of the system 
between 2643K and 2873K. However the job was killed because optcell=2 is not 
compatible with ionmov=8...
Every advices are welcome.

Thank you