title "Diamond 2 atom fcc cell - geometry and unit cell optimization" echo permanent_dir ./perm5 scratch_dir ./scratch start diamondfcc memory 1950 mb #**** Enter the geometry using fractional coordinates **** geometry center noautosym noautoz print system crystal lat_a 2.500d0 lat_b 2.500d0 lat_c 2.500d0 alpha 60.0d0 beta 60.0d0 gamma 60.0d0 end C 0.00000d0 0.00000d0 0.00000d0 C 0.25000d0 0.25000d0 0.25000d0 end set includestress .true. # option tells driver to optimize the unit cell set nwpw:zero_forces .true. # option zeros the forces on the atoms--> only lattice parameters optimized nwpw ewald_rcut 3.0 ewald_ncut 8 #The default value of 1 needs to be increased lmbfgs xc pbe96 np_dimensions -1 -1 4 end #3x3x3 k-point mesh nwpw monkhorst-pack 3 3 3 end set nwpw:cif_filename diamondfcc333.opt driver; clear; maxiter 40; end; task band optimize ignore #5x5x5 k-point mesh nwpw monkhorst-pack 5 5 5 end set nwpw:cif_filename diamondfcc555.opt driver; clear; maxiter 40; end; task band optimize ignore #7x7x7 k-point mesh nwpw monkhorst-pack 7 7 7 end set nwpw:cif_filename diamondfcc777.opt driver; clear; maxiter 40; end; task band optimize ignore #9x9x9 k-point mesh nwpw monkhorst-pack 9 9 9 end set nwpw:cif_filename diamondfcc999.opt driver; clear; maxiter 40; end; task band optimize ignore #11x11x11 k-point mesh nwpw monkhorst-pack 11 11 11 end set nwpw:cif_filename diamondfcc111111.opt driver; clear; maxiter 40; end; task band optimize ignore