title "brucite testing - using P-3m1 symmetry" echo memory 1500 mb permanent_dir ./perm scratch_dir ./scratch geometry nocenter noautosym noautoz print system crystal lat_a 3.14979 lat_b 3.14979 lat_c 4.7702 alpha 90.0 beta 90.0 gamma 120.0 end symmetry P-3m1 Mg 0.00000 0.00000 0.00000 O 0.33333 0.66667 0.22030 H 0.33333 0.66667 0.41300 end set nwpw:cif_filename brucite #turn on pseudopotential filtering set nwpw:kbpp_ray .true. set nwpw:kbpp_filter .true. #***** setup the nwpw gamma point code **** nwpw ewald_rcut 3.0 ewald_ncut 8 xc pbe96 lmbfgs monkhorst-pack 3 3 2 #np_dimensions -1 -1 4 end driver clear maxiter 31 end set includestress .true. # tell driver to optimize unit cell set includelattice .true. task band optimize ignore