lammps-learning-tutorial/lammps.in at main · Zuttergutao/lammps-learning-tutorial · GitHub

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######################################
# LAMMPS INPUT SCRIPT
# Find minimum energy fcc (face-centered cubic) atomic configuration
# Mark Tschopp
# Syntax, lmp_exe < calc_fcc.in

######################################
# INITIALIZATION
clear                  # 清除所有内存
units metal            # 指定单位 metal使用A和eV
dimension 3            # 三维晶胞
boundary p p p         # 周期性边界 x y z
atom_style atomic
atom_modify map array

######################################
# ATOM DEFINITION
lattice fcc 4 orient x 1 1 0 orient y -1 1 0 orient z 0 0 1   # 定义晶格 晶格常数
region box block 0 1 0 1 0 1 units lattice
create_box 1 box
create_atoms 1 box
replicate 1 1 1     # 在每个方向复制周期性盒子

######################################
# DEFINE INTERATOMIC POTENTIAL
pair_style eam/alloy
pair_coeff * * Al_zhou.eam.alloy Al
neighbor 2.0 bin
neigh_modify delay 10 check yes

######################################
# DEFINE COMPUTES
compute eng all pe/atom
compute eatoms all reduce sum c_eng

#####################################################
# 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 c_eatoms
min_style cg
minimize 1e-25 1e-25 5000 10000

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};"

print "All done!"