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0502114073

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虫号: 881239
注册: 2009-10-23
专业: 理论和计算化学

[求助] castp计算声子色散谱PhonDisp的时候，总是出现错误，请大家帮忙看一下什么问题。

如题，下面是输出文件错误信息。
Phonon perturbation 1 (of 9): B  ion 1 X at q-point (  0.000  0.000  0.000) : 2748.78 s
Parallel strategy changed for PHONON calculation
   33 K-points are distributed over 4 groups, each containing 1 nodes.
  +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
  |                                                    Memory       Disk |
  | Model and support data                            62.4 MB       79.4 MB |
  | Finite displacement phonon requirements          130.4 MB       41.2 MB |
  |                                              ----------------------------- |
  | Approx. total storage required per node          192.8 MB    120.5 MB |
  |                                                                            |
  | Requirements will fluctuate during execution and may exceed these estimates |
  +-----------------------------------------------------------------------------+

Writing model to PhonDisp.check
Phonon perturbation 2 (of 9): B  ion 1 Y at q-point (  0.000  0.000  0.000) : 4938.91 s

Writing model to PhonDisp.check
Phonon perturbation 3 (of 9): B  ion 1 Z at q-point (  0.000  0.000  0.000) : 7156.85 s
Irreducible Kpoints
   -0.083333       0.083333       0.250000
      0.083333    -0.083333       0.250000
      0.083333       0.083333       0.250000
   -0.250000       0.250000       0.250000
      0.250000    -0.250000       0.250000
   -0.250000       0.083333       0.250000
      0.250000    -0.083333       0.250000
   -0.250000    -0.083333       0.250000
      0.250000       0.083333       0.250000
      0.250000       0.250000       0.250000
   -0.416667       0.416667       0.250000
      0.416667    -0.416667       0.250000
   -0.416667       0.250000       0.250000
      0.416667    -0.250000       0.250000
   -0.416667       0.083333       0.250000
      0.416667    -0.083333       0.250000
   -0.416667    -0.083333       0.250000
      0.416667       0.083333       0.250000
   -0.416667    -0.250000       0.250000
      0.416667       0.250000       0.250000
      0.416667       0.416667       0.250000
Full Kpoint Set
   -0.083333       0.083333       0.250000
      0.083333       0.083333       0.250000
   -0.250000       0.250000       0.250000
   -0.250000       0.083333       0.250000
      0.250000    -0.083333       0.250000
   -0.250000    -0.083333       0.250000
      0.250000       0.083333       0.250000
      0.250000       0.250000       0.250000
   -0.416667       0.416667       0.250000
   -0.416667       0.250000       0.250000
      0.416667    -0.250000       0.250000
   -0.416667       0.083333       0.250000
      0.416667    -0.083333       0.250000
   -0.416667    -0.083333       0.250000
      0.416667       0.083333       0.250000
   -0.416667    -0.250000       0.250000
      0.416667       0.250000       0.250000
      0.416667       0.416667       0.250000
Error in phonon_rationalise_kpoints: irreducible set is not a subset of full set
Current trace stack:
phonon_rationalise_kpoints
phonon_fd_perturbation
phonon_finite_displacement
phonon_force_constant_matrix
phonon_calculate
castep
Irreducible Kpoints
   -0.083333       0.083333       0.250000
      0.083333    -0.083333       0.250000
      0.083333       0.083333       0.250000
   -0.250000       0.250000       0.250000
      0.250000    -0.250000       0.250000
   -0.250000       0.083333       0.250000
      0.250000    -0.083333       0.250000
   -0.250000    -0.083333       0.250000
      0.250000       0.083333       0.250000
      0.250000       0.250000       0.250000
   -0.416667       0.416667       0.250000
      0.416667    -0.416667       0.250000
   -0.416667       0.250000       0.250000
      0.416667    -0.250000       0.250000
   -0.416667       0.083333       0.250000
      0.416667    -0.083333       0.250000
   -0.416667    -0.083333       0.250000
      0.416667       0.083333       0.250000
   -0.416667    -0.250000       0.250000
      0.416667       0.250000       0.250000
      0.416667       0.416667       0.250000
Full Kpoint Set
   -0.083333       0.083333       0.250000
      0.083333       0.083333       0.250000
   -0.250000       0.250000       0.250000
   -0.250000       0.083333       0.250000
      0.250000    -0.083333       0.250000
   -0.250000    -0.083333       0.250000
      0.250000       0.083333       0.250000
      0.250000       0.250000       0.250000
   -0.416667       0.416667       0.250000
   -0.416667       0.250000       0.250000
      0.416667    -0.250000       0.250000
   -0.416667       0.083333       0.250000
      0.416667    -0.083333       0.250000
   -0.416667    -0.083333       0.250000
      0.416667       0.083333       0.250000
   -0.416667    -0.250000       0.250000
      0.416667       0.250000       0.250000
      0.416667       0.416667       0.250000
Error in phonon_rationalise_kpoints: irreducible set is not a subset of full set
Current trace stack:
phonon_rationalise_kpoints
phonon_fd_perturbation
phonon_finite_displacement
phonon_force_constant_matrix
phonon_calculate
castep
Irreducible Kpoints
   -0.083333       0.083333       0.250000
      0.083333    -0.083333       0.250000
      0.083333       0.083333       0.250000
   -0.250000       0.250000       0.250000
      0.250000    -0.250000       0.250000
   -0.250000       0.083333       0.250000
      0.250000    -0.083333       0.250000
   -0.250000    -0.083333       0.250000
      0.250000       0.083333       0.250000
      0.250000       0.250000       0.250000
   -0.416667       0.416667       0.250000
      0.416667    -0.416667       0.250000
   -0.416667       0.250000       0.250000
      0.416667    -0.250000       0.250000
   -0.416667       0.083333       0.250000
      0.416667    -0.083333       0.250000
   -0.416667    -0.083333       0.250000
      0.416667       0.083333       0.250000
   -0.416667    -0.250000       0.250000
      0.416667       0.250000       0.250000
      0.416667       0.416667       0.250000
Full Kpoint Set
   -0.083333       0.083333       0.250000
      0.083333       0.083333       0.250000
   -0.250000       0.250000       0.250000
   -0.250000       0.083333       0.250000
      0.250000    -0.083333       0.250000
   -0.250000    -0.083333       0.250000
      0.250000       0.083333       0.250000
      0.250000       0.250000       0.250000
   -0.416667       0.416667       0.250000
   -0.416667       0.250000       0.250000
      0.416667    -0.250000       0.250000
   -0.416667       0.083333       0.250000
      0.416667    -0.083333       0.250000
   -0.416667    -0.083333       0.250000
      0.416667       0.083333       0.250000
   -0.416667    -0.250000       0.250000
      0.416667       0.250000       0.250000
      0.416667       0.416667       0.250000
Error in phonon_rationalise_kpoints: irreducible set is not a subset of full set
Current trace stack:
phonon_rationalise_kpoints
phonon_fd_perturbation
phonon_finite_displacement
phonon_force_constant_matrix
phonon_calculate
castep
Irreducible Kpoints
   -0.083333       0.083333       0.250000
      0.083333    -0.083333       0.250000
      0.083333       0.083333       0.250000
   -0.250000       0.250000       0.250000
      0.250000    -0.250000       0.250000
   -0.250000       0.083333       0.250000
      0.250000    -0.083333       0.250000
   -0.250000    -0.083333       0.250000
      0.250000       0.083333       0.250000
      0.250000       0.250000       0.250000
   -0.416667       0.416667       0.250000
      0.416667    -0.416667       0.250000
   -0.416667       0.250000       0.250000
      0.416667    -0.250000       0.250000
   -0.416667       0.083333       0.250000
      0.416667    -0.083333       0.250000
   -0.416667    -0.083333       0.250000
      0.416667       0.083333       0.250000
   -0.416667    -0.250000       0.250000
      0.416667       0.250000       0.250000
      0.416667       0.416667       0.250000
Full Kpoint Set
   -0.083333       0.083333       0.250000
      0.083333       0.083333       0.250000
   -0.250000       0.250000       0.250000
   -0.250000       0.083333       0.250000
      0.250000    -0.083333       0.250000
   -0.250000    -0.083333       0.250000
      0.250000       0.083333       0.250000
      0.250000       0.250000       0.250000
   -0.416667       0.416667       0.250000
   -0.416667       0.250000       0.250000
      0.416667    -0.250000       0.250000
   -0.416667       0.083333       0.250000
      0.416667    -0.083333       0.250000
   -0.416667    -0.083333       0.250000
      0.416667       0.083333       0.250000
   -0.416667    -0.250000       0.250000
      0.416667       0.250000       0.250000
      0.416667       0.416667       0.250000
Error in phonon_rationalise_kpoints: irreducible set is not a subset of full set
Current trace stack:
phonon_rationalise_kpoints
phonon_fd_perturbation
phonon_finite_displacement
phonon_force_constant_matrix
phonon_calculate
castep
MPI Application rank 0 exited before MPI_Finalize() with status 1

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