EMSL Arrows: Evolultion of Chemical and Materials Simulations

Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)

Arrows Movie
title "cifocd structure 1010993"

start ocd1010993

memory 1900 mb

geometry nocenter noautosym noautoz
   system crystal
      lat_a 3.15
      lat_b 3.15
      lat_c 12.30
      alpha 90
      beta  90
      gamma 120
   end

Mo4+ 0.3333 0.6667 0.25
S2- 0.3333 0.6667 0.621

symmetry   P6_3/mmc
end

set nwpw:kbpp_ray    .true.
set nwpw:kbpp_filter .true.
set includestress  .true.              #this option tells driver to optimize the unit cell
set includelattice .true.              #this option tells driver to optimize cell using a,b,c,alpha,beta,gamma
set nwpw:frozen_lattice:thresh 999.0   #large number guarentees the lattice gridding does not adjust during optimization
set nwpw:cif_filename  nwcif_1010993

nwpw
   xc pbe96
   lmbfgs
end
driver; clear; maxiter 20; end; task pspw optimize ignore

nwpw
   monkhorst-pack 4 4 1
end
driver; clear; maxiter 20; end; task band optimize ignore

nwpw
   monkhorst-pack 8 8 2
end
driver; clear; maxiter 20; end; task band optimize ignore

nwpw
   monkhorst-pack 12 12 3
end
driver; clear; maxiter 20; end; task band optimize ignore