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navolo

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[求助] CASTEP 报错，DFPT最大迭代步数如何修改？

请问，在运行CASTEP的DFPT时，遇到下述错误？
在哪里可以修改EFIELD_MAX_CYCLES或 EFIELD_ENERGY_TOL？

  +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+
  |                                                    Memory       Disk |
  | Model and support data                            50.4 MB       0.0 MB |
  | DFPT E-field response requirements                59.0 MB       0.0 MB |
  |                                              ----------------------------- |
  | Approx. total storage required per process       109.5 MB       0.0 MB |
  |                                                                            |
  | Requirements will fluctuate during execution and may exceed these estimates |
  +-----------------------------------------------------------------------------+

Secondd_minimise_efield_E2: Can not converge to requested precision in  50 iterations
      Best convergence achievable is 0.776920E-02A**3
      Consider increasing EFIELD_MAX_CYCLES or convergence tolerance EFIELD_ENERGY_TOL

Efield perturbation 2:  Z                                        710.09s
  Parallel strategy changed for perturbation using 2 k-points
  Data is distributed by G-vector(3-way) and k-point(2-way) and band(1-way)

Secondd_minimise_efield_E2: Can not converge to requested precision in  50 iterations
      Best convergence achievable is 0.962821E-03A**3

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