首先应该判断模型是否合理,把模型导入到ovito中,查看原子是否重叠。特别是聚合物或者界面体系,原子容易产生重叠,可使用delete_atoms overlap 0.1 all all删除重叠原子,然后minimize命令进行初步能量最小化。 如果结构没问题,需要验证力场参数是否准确,最简单的方法是多换几个不同力场进行测试,看能否解决问题。 如果不存在...
在LAMMPS中,检测重叠原子的过程通常是通过delete_atoms overlap命令直接完成的,该命令会自动识别并删除重叠的原子。不过,为了更清晰地展示这个过程,我们可以编写一个简化的脚本,该脚本首先创建两个重叠的原子组,然后使用delete_atoms overlap命令来删除重叠的原子。 lammps # 创建一个包含两个重叠原子组的简单LAMMPS输入脚...
delete_atomsoverlapargs=cutoffgroup1-IDgroup2-ID group1-ID、group2-ID为两个原子组,cutoff确定原子间距,间距在cutoff内并且分别处于两个组内的原子之一(group1-ID组)会被删除。 如: delete_atomsoverlap0.3group1group2 3. 随机删除原子 按照一定比例随机删除原子,比如随机产生空位,语法为: delete_atomsporosity...
delete_atoms overlap args = cutoff group1-ID group2-ID group1-ID、group2-ID为两个原子组,cutoff确定原子间距,间距在cutoff内并且分别处于两个组内的原子之一(group1-ID组)会被删除。 如: delete_atoms overlap 0.3 group1 group2 1. 3. 随机删除原子 按照一定比例随机删除原子,比如随机产生空位,语法为:...
delete_atoms group edge delete_atoms region sphere compress no delete_atoms overlap 0.3 all all delete_atoms overlap 0.5 solvent colloid delete_atoms porosity cube 0.1 482793 bond yes 说明 该命令主要用于删除不需要的原子。可用于创建晶界,缺陷,多孔孔结构。
if $d == 1 then "delete_atoms overlap ${overlapdist} lower upper"if $d == 2 then "delete...
displace_atoms upper move ${tx} 0 ${tz} units lattice if "$d == 1" then "delete_atoms overlap ${overlapdist} lower upper" if "$d == 2" then "delete_atoms overlap ${overlapdist} upper lower" if "$c == 1" then "variable atomprev equal 1" ...
8、构建界面结构时,会有一层重叠的原子,此时的计算结果中会出现nan项,计算终止。因此在构建界面时,应该删除界面上的重叠原子,命令是delete_atoms overlap 0.1 group1 group2 [ Last edited by lei0736 on 2009-11-25 at 13:22 ] 返回小木虫查看更多分享...
7 create_atoms type box/region/single args keyword values . 7 delete_atoms group/region/overlap/porosity args . 7 read_restart file/read_date file. 7 set atom/group/region ID keyword values . 8 displace_atoms groupID move/ramp/random args keyword 4、 value . 8 displace_box groupID ...
方法一:主要用到的命令有两个 create_atoms random delete_atoms overlap 方法二:采用升温再快速冷却,类似于熔化+淬火的过程实现非晶化,fix npt上降温,fix nvt弛豫 三,atomsk建立超胞后采用命令-disturb实现晶格点的原子排列变得无序化 例如将Cu_supercell.xsf或者lmp以及cfg后缀的超胞结构通过-disturb命令转化为非晶...