7楼: Originally posted by brucefan at 2016-05-13 19:51:50
Hello,

I think you are using the Green-Kubo method. The problem of lammps is that the heat current (also called heat flux)
formula implemented in lammps is only correct of two-body potentials  ...

9楼: Originally posted by alundilong at 2016-05-14 03:17:08
试着调整一下你的z方向simulation的长度吧，以前遇到过类似问题。

10楼: Originally posted by brucefan at 2016-05-14 16:26:42
上楼的回答可能能够解决你的报错问题。但应该要注意最后计算热导率所用的厚度。文献中一般用0.335纳米。然后还是要强调一次，这个方法的多体势计算在lammps中搞错了，要慎用。我想给lammps改正，但感觉工作量太大， ...

15楼: Originally posted by 青春逍遥啊 at 2016-05-19 19:36:38
您说的文献不知道您现在是否还记得，我参考的一篇取得石墨烯厚度是1.42埃。您的意思是这个势函数是多体势，不适合在用lammps根据GK方程求热导率，那采用什么样的势函数会相对比较合适呢？如果用airebo势函数呢？或 ...

12楼: Originally posted by jiezhou5322 at 2016-05-16 18:23:28
截断半径不能大于模型盒子最短边长的一半

11楼: Originally posted by 引弓落月 at 2016-05-16 07:56:47
你的data文件能贴出来看看？是用msi2lmp转的吗？

16楼: Originally posted by brucefan at 2016-05-19 20:44:59
Yes, someone uses 1.42 Angatrom, but most people use 3.35 Angstrom. You should state the value you choose when reporting your data. This is just a choice and is not important.

Yes, Green-Kubo in  ...