Hi all,
I’m a user of lammps. Here is the input file.
#bulk Silicon lattice
units metal
boundary p p p
atom_style atomic
variable x index 5.4305 5.4306 5.4307 5.4308 5.4309 5.4310 5.4311 5.4312 5.4313 5.4314 5.4315
lattice diamond $x
#lattice diamond 5.431
#lattice bcc 3.28
#lattice sc 2.60
region box block 0 3 0 3 0 3
create_box 1 box
create_atoms 1 box
pair_style sw
pair_coeff * * Si.sw Si
mass 1 28
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
variable P equal pe/216
variable r equal 216/($x*3)^3
timestep 0.005
thermo 10
min_style sd
minimize 1.0e-12 1.0e-12 1000 1000
compute 3 all pe/atom
compute 4 all ke/atom
compute 5 all coord/atom 3.0
dump 1 all custom dump.atom id xs ys zs c_3 c_4 c_5
print “@@@@(lattice parameter, rho, energy per atom): $x $r $P”
clear
next x
jump in.silicon
But after the file was cnducted, I could not get the result file dump.atom. Please help me to solve the problem. Thank you.
2011-08-23