low ecut for Cu, H, C, N, O

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low ecut for Cu, H, C, N, O

Postby mdsimulationgroup » Fri Mar 01, 2019 3:59 pm

Hello,

Are there any potentials for the elements Cu, H, C, N, and O with a low ecut and for PBE? The potentials on the Abinit website have a convergence around 30. I'm looking to do largish slab calculations:

acell 15.0 15.0 25.0

So I would like to have an efficient calculation (wouldn't we all).

Thanks for the help!
mdsimulationgroup
 
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Re: low ecut for Cu, H, C, N, O

Postby ebousquet » Fri Mar 01, 2019 5:59 pm

Dear mdsimulationgroup,
You could use the PAW implementation of Abinit, ecut's are usually around 18-22 Ha.
You have either the JHT table
https://www.abinit.org/psp-tables
or the GBRV one:
http://www.physics.rutgers.edu/gbrv/
Best wishes,
Eric
ebousquet
 
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Location: University of Liege, Belgium


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