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gleerat

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[求助] the triple product of the basis vectors is negative exchange two basis vectors

做二维的硼参数优化,从石墨烯结构开始,建立了六元环的密度为1/9的Boron α sheet结构。
这是从materials studio中导出的结果
引用回帖:
System = Boron 2D
    1.000000000000000
      -4.260843116637418       0.000000000000002       0.000000000000000
       2.130421558318711       3.689998380548065       0.000000000000000
       0.000000000000000       0.000000000000000      30.000000000000000
    8
Direct
     -0.3333333333333333  -0.6666666666666669   0.5000000000000000
      0.3333333333333333   0.6666666666666667   0.5000000000000000
      0.0000000000000001  -0.6666666666666669   0.5000000000000000
      0.6666666666666669   0.6666666666666667   0.5000000000000000
     -0.6666666666666670  -0.0000000000000001   0.5000000000000000
     -0.0000000000000000   0.6666666666666669   0.5000000000000000
     -0.6666666666666669  -0.6666666666666670   0.5000000000000000
      0.6666666666666670  -0.0000000000000000   0.5000000000000000

计算时,由于结构文件错误而导致计算不进行
引用回帖:
ERROR: the triple product of the basis vectors
is negative exchange two basis vectors

vasp论坛给出的解释是
引用回帖:
the lattice vectors have span the lattice according to the right-hand-rule.

是什么导致了MS建立的结构不满足“右手定则”?应该如何解决呢?
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