[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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