NWPW Lattice Units?
Clicked A Few Times
9:36:12 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 Vet
11:53:13 AM PST - Mon, Nov 19th 2018
Lattice parameters are expressed in angstroms

Clicked A Few Times
12:05:14 PM PST - Mon, Nov 19th 2018
Quote:Edoapra Nov 19th 10:53 am
Lattice parameters are expressed in angstroms



Why in the NWPW tutorial it says the parameters are AUs?

http://nwchemgit.github.io/images/Nwpwexample1.pdf

Thank you again!

Gets Around
1:19:46 PM PST - Tue, Nov 20th 2018
Yes, in the nwpw block the default units are in atomic units or Bohrs.

However, in the geometry block the units are angstroms. I guess the rationale for having the nwpw block be bohrs by default is that all the other units in the nwpw block are in atomic units.

You can change the simulation_cell units by entering

 simulation_cell units angstroms

     lattice

         lat_a 27.3254 .  

         lat_b 27.3254

         lat_c 47.2432 .    #that's a pretty big cell

         alpha 90.0

         beta 90.0

         gamma 90.0

     end

 end

Gets Around
1:31:27 PM PST - Tue, Nov 20th 2018
I just updated the manual to include units ...Thanks


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