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★ 小木虫: 金币+0.5, 给个红包,谢谢回帖
我刚刚把lz的lammps输入文件按照老虎大王的建议修改了一下,贴出来如下。
units metal
boundary p p p
atom_style atomic
lattice custom 3.104 a1 0.8660254037844386 -0.5 0 a2 0 1.0 0 a3 0 0 1.602448454 basis 0.3333333333 0.6666666667 0.3826000000 basis 0.6666666667 0.3333333333 0.8826000000 basis 0.3333333333 0.6666666667 0.0000000000 basis 0.6666666667 0.3333333333 0.5000000000
region box prism 0 3 0 3 0 3 1 0 0
create_box 2 box
create_atoms 1 region box basis 1 1 basis 2 1
create_atoms 2 region box basis 3 2 basis 4 2
pair_style tersoff
pair_coeff * * ../../potentials/GaN.tersoff Ga N
mass 1 69.723
mass 2 14.0067
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
dump 1 all cfg 1 a*.cfg id type xs ys zs
#dump_modify 1 element Al N
run 1
运行结果如下:
LAMMPS (5 Mar 2012)
Lattice spacing in x,y,z = 2.68814 4.656 4.974
Created triclinic box = (0 0 0) to (8.06443 13.968 14.922) with tilt (2.68814 0 0)
1 by 1 by 1 MPI processor grid
Created 150 atoms
Created 150 atoms
WARNING: No fixes defined, atoms won't move (verlet.cpp:52)
Setting up run ...
Memory usage per processor = 2.08799 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 nan 0 nan nan
1 0 nan 0 nan nan
Loop time of 0.013598 on 1 procs for 1 steps with 300 atoms
Pair time (%) = 0.0132082 (97.1333)
Neigh time (%) = 0 (0)
Comm time (%) = 1.00136e-05 (0.0736403)
Outpt time (%) = 0.000373125 (2.74398)
Other time (%) = 6.67572e-06 (0.0490935)
Nlocal: 300 ave 300 max 300 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 1068 ave 1068 max 1068 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs: 15132 ave 15132 max 15132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 15132
Ave neighs/atom = 50.44
Neighbor list builds = 0
Dangerous builds = 0
这个结果里面有300个原子,不是lz所说的162*2个原子。而且貌似没有在一个晶胞中定义成功2个原子。
谁给看看!
谢谢 |
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