NWPW Lattice Units?

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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

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Lattice parameters are expressed in angstroms

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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://www.nwchem-sw.org/images/Nwpwexample1.pdf

Thank you again!

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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I just updated the manual to include units ...Thanks


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