NWPW Lattice Units?

Clicked A Few Times

8:51:13 AM PST - Mon, Nov 19th 2018

Hello all,

For the simulation_cell parameter in the NWPW module, what are the units of the lattice command:

""""""""""""""""""""
NWPW

   simulation_cell

       lattice

           lat_a 27.3254

           lat_b 27.3254

           lat_c 47.2432

           alpha 90.0

           beta 90.0

           gamma 90.0

       end

   end

   xc lda

   cutoff 15.0

   lmbfgs

end
"""""""""""""""""

Is lat_a, lat_b and lat_c in atomic units or angstroms?

Thanks,
Stacey

Forum Regular

11:37:53 AM PST - Tue, Nov 27th 2018
http://nwchemgit.github.io/Special_AWCforum/st/id2988/NWPW_Lattice_Units%3F.html

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