Hi LAmmps users,
As I am building silicon using diamond lattice in lammps, but when I am visualizing dump file in ovito with polyhedral template matching. I did not get the percentage of cubic diamond it shows zero there. Here is my input file
units metal
dimension 3
boundary p p p
atom_style atomic
#atom_modify map array
---------- Create Atoms ---------------------
##ATOM DEFINITION
variable latparam equal 5.43
lattice diamond ${latparam} orient x 1 1 -2 orient y 1 1 1 orient z 1 -1 0
region whole block 0 1 0 1 0 1 units lattice
create_box 1 whole
mass 1 28.0855
create_atoms 1 region whole
replicate 1 1 1
##---------- Define Interatomic Potential ---------------------
pair_style tersoff
pair_coeff * * Si.tersoff Si
neighbor 2.0 bin
neigh_modify delay 10 check yes
---------- Define Settings ---------------------
compute eng all pe/atom
compute eatoms all reduce sum c_eng
---------- Run Minimization ---------------------
reset_timestep 0
fix 1 all box/relax iso 0.0 vmax 0.001
thermo 10
thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms
dump 2 all custom 10 ./dumpid.lammpstrj id type x y z
dump 1 all custom 10 ./dump/*.custom_silicon_tensile id type x y z
dump_modify 1 sort id
min_style cg
minimize 1e-25 1e-25 5000 10000
undump 2
variable natoms equal “count(all)”
variable teng equal “c_eatoms”
variable length equal “lx”
variable ecoh equal “v_teng/v_natoms”
print “Total energy (eV) = {teng};"
print "Number of atoms = {natoms};”
print “Lattice constant (Angstoms) = {length};"
print "Cohesive energy (eV) = {ecoh};”
#dump 2 all custom 10 ./dumpid.lammpstrj id type x y z
#dump 2 all atom 10 eqlb.lammpstrj id type x y z
write_restart silicon.equil
write_data silicon.dat
print “All done!”