#将某一取向的晶体熔化 echo screen boundary p p p units metal atom_style atomic variable x equal 800 #定义晶格结构 lattice custom 6.28 & orient x 1 -1 0 & orient y 1 1 1 & orient z -1 -1 2 & basis 0.0 0.0 0.0 & basis 0.0 0.5 0.5 & basis 0.5 0.0 0.5 & basis 0.5 0.5 0.0 & basis 0.25 0.25 0.25 & basis 0.25 0.75 0.75 & basis 0.75 0.25 0.75 & basis 0.75 0.75 0.25 #定义模拟盒子大小 region box block 0 13 0 16 0 13 units lattice #在特定位置上放置原子,创造闪锌矿结构 create_box 2 box create_atoms 2 region box & basis 1 1 & basis 2 1 & basis 3 1 & basis 4 1 & basis 5 2 & basis 6 2 & basis 7 2 & basis 8 2 mass * 112.4 mass 2* 127.3 timestep 0.001 thermo 1000 thermo_style custom step temp press pe ke etotal vol #定义势函数,问题出现在cutoff pair_style bop pair_coeff * * CdTe.bop.table Cd Te comm_modify cutoff 14.70 neighbor 2.0 nsq neigh_modify every 5 delay 0 check yes #定义初始速度 velocity all create 800 4928459 dist uniform fix 1 all nvt temp $x $x 0.1 drag 0.2 run 100000 unfix 1 compute 1 all ke compute 2 all temp compute 3 all pe #升温过程 fix 2 all npt temp $x 1200 0.1 iso 0.0 0.0 6.0 drag 0.2 dump 1 all custom 1000 dump.1-10e13.lammpstrj id type x y z run 200000 unfix 2 undump 1 write_data data.1 fix 3 all npt temp 1200 1300 0.1 iso 0.0 0.0 6.0 drag 0.2 dump 2 all custom 1000 dump.2-10e13.lammpstrj id type x y z run 200000 unfix 3 undump 2 write_data data.2 fix 4 all npt temp 1300 1350 0.1 iso 0.0 0.0 6.0 drag 0.2 dump 3 all custom 1000 dump.3-10e13.lammpstrj id type x y z run 200000 unfix 4 undump 3 write_data data.3 fix 5 all npt temp 1350 1450 0.1 iso 0.0 0.0 6.0 drag 0.2 dump 4 all custom 1000 dump.4-10e13.lammpstrj id type x y z run 200000 unfix 5 undump 4 write_data data.4 fix 6 all npt temp 1450 1800 0.1 iso 0.0 0.0 6.0 drag 0.2 dump 5 all custom 1000 dump.5-10e13.lammpstrj id type x y z run 120000 unfix 6 undump 5 write_data data.5 fix 7 all npt temp 1800 1850 0.1 iso 0.0 0.0 6.0 drag 0.2 dump 6 all custom 1000 dump.6-10e13.lammpstrj id type x y z run 120000 unfix 7 undump 6 write_data data.6