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[求助] siesta光学性质计算出错已有1人参与

用siesta计算一个纳米线的光学性质，但是无论怎么修改参数都错误，以下是输出文件的最后部分：
Optical: Polarization type    = polarized
Optical: Minimum of energy range = 0.0000 Ry
Optical: Maximum of energy range = 2.0000 Ry
Optical: Gaussian broadening    = 0.0150 Ry
Optical: Scissor operator       = 0.0600 Ry
Optical: Number of bands       =    1786
Optical: Number of electrons    =    578
Optical: BZ mesh dimensions    = 1 1 3

Optical: electric field direction
Optical:    0.00000    0.00000    1.00000
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 0
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 1
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 2
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 3
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 4
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 5
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 6
Error in Cholesky factorisation in cdiag
ERROR STOP from Node: 7
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------

我计算了体相的光学性质就没有问题，对比了一下每次都是算到这里就出错了。不知道是什么原因引起的？请教一下大家，谢谢了

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