[CPMD-list] Optimization with k-points

Stefano Piana piana at power.curtin.edu.au
Thu Dec 2 04:51:17 CET 2004


Just a quick question.
Is it possible to optimize the lattice parameters with K-POINTS?
I tried with steepest descent cell but seems not to be implemented.
If I try with molecular dynamics it looks for a restart file even if I 
put no RESTART keyworkd in the input. If I try to generate a restart 
file with a single point wavefunction optimization it is not able to use 
it as it gives me an error like "wrong density" or somethig like this. I 
am a bit stuck...


Stefano




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