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pair style hybrid 的用法，请高手帮忙看下对不对？
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有四种原子，第1种原子是C，2，3，4种原子是Ni，下面是我用的pair style hybrid命令，麻烦高手能告诉我，该怎么写吗？我不断地调试，总是报错！！！ pair_style hybrid eam tersoff pair_coeff * * tersoff SiC.tersoff C pair_coeff 2*4 2*4 eam Ni_u3.eam |
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2楼2013-07-01 21:56:30
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小木虫: 金币+0.5, 给个红包，谢谢回帖
xmcyeyanping: 金币+5 2013-07-07 13:32:26
小木虫: 金币+0.5, 给个红包，谢谢回帖
xmcyeyanping: 金币+5 2013-07-07 13:32:26
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# C N system units metal dimension 3 boundary p p p atom_style atomic lattice fcc 5 region box block 0 5 0 5 0 5 create_box 4 box create_atoms 4 box delete_atoms group all create_atoms 1 random 10 78913542 box create_atoms 2 random 10 87577830 box create_atoms 3 random 10 78686789 box create_atoms 4 random 10 96789413 box mass 1 12.011 # C mass 2 58.693401 # Ni mass 3 58.693401 # Ni mass 4 58.693401 # Ni pair_style hybrid eam tersoff pair_coeff * * tersoff SiC.tersoff C NULL NULL NULL pair_coeff 2*4 2*4 eam Ni_u3.eam pair_coeff 1 2*4 none velocity all create 300.0 4928459 rot yes dist gaussian neighbor 0.3 bin neigh_modify delay 10 every 10 check yes timestep 0.001 thermo 10 fix 1 all nve dump 1 all atom 10 dump.lammpstrj run 1000 |
7楼2013-07-03 22:19:32