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3楼: Originally posted by 2009云飞扬 at 2018-08-07 14:53:37
已经找到原因，还是谢谢大家了。

想请问下这个原因出在哪里呢？遇到了同样的问题

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11楼2019-04-15 11:05:15

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yujingui

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【答案】应助回帖

You need to add dummy box tilt factors (with a value of 0) to your initial structure, so that it is considered as a triclinic box. This error happens when trying to use change_box with triclinic adjustable size parameters (xy, xz, yz) on an orthogonal box. Only (x, y, z) deformations can be defined for orthogonal boxes, which is why you saw several successful minimisations before the error.

In your structure file, you should therefore have this line after the xlo xhi ylo yhi zlo zhi lines :

0.0 0.0 0.0 xy xz yz

来源：https://lammps.sandia.gov/threads/msg55753.html

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12楼2020-03-05 18:08:41

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