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[交流] ＣＡＳＴＥＰ几何优化出错，能量震荡不收敛，该如何调整参数

几何优化时出错
max. SCF cycles performed but system has not reached the groundstate.这问题该怎么解决呢，SCF从100逐步增加到1000依然不收敛应该不是max. SCF cycles不够大的问题了。站内搜索了一下之前的帖子，主要更改cutoff energy、SCF  tolerance、density mixing charge，截断能量到底是要更高还是更低呢这个始终没有统一说法，SCF  tolerance直接降低一个数量级？

993  -4.88659231E+003                   9.87838970E-003 8203.41  <-- SCF
994  -4.88144032E+003                -1.28799885E-001 8212.53  <-- SCF
995  -4.88463782E+003                   7.99374985E-002 8222.66  <-- SCF
996  -4.88364728E+003                -2.47633292E-002 8231.69  <-- SCF
997  -4.88510994E+003                   3.65664048E-002 8240.88  <-- SCF
998  -4.88365294E+003                -3.64249744E-002 8249.72  <-- SCF
999  -4.88347421E+003                -4.46828391E-003 8259.77  <-- SCF
1000  -4.88368355E+003                   5.23362694E-003 8268.38  <-- SCF
------------------------------------------------------------------------ <-- SCF
*Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy =  -4883.683554614    eV
(energy not corrected for finite basis set)

  ********************************************************
  Warning: electronic minimisation did not converge during
         finite basis set correction.
  ********************************************************
Checkpoint file cannot be written.
Error calculate_finite_basis : Convergence failed when doing finite basis set correction.
Current trace stack:
calculate_finite_basis_corr
check_elec_ground_state
castep

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