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铜虫 (小有名气)

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[交流] 【求助】Casteps几何优化中，遇到这样的提示通常该怎没办？

+------------+-------------+-------------+-----------------+ <-- min BFGS
| Step | lambda | F.delta | enthalpy    | <-- min BFGS
+------------+-------------+-------------+-----------------+ <-- min BFGS
|  previous  | 0.000000 | 0.006740 | -24117.462487 | <-- min BFGS
| trial step | 1.000000 | -0.010705 | -24117.315957 | <-- min BFGS
|  line step | 0.386363 | -0.003071 | -24117.436342 | <-- min BFGS
|  quad step | 0.224039 | -0.001694 | -24117.449946 | <-- min BFGS
+------------+-------------+-------------+-----------------+ <-- min BFGS

BFGS: reverting to earlier configuration
BFGS: finished iteration 39 with enthalpy= -2.41174625E+004 eV

+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
| Parameter |    value    | tolerance | units | OK? | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
|  dE/ion | 1.848121E-005 | 5.000000E-005 |       eV | Yes | <-- BFGS
|  |F|max | 5.391142E-001 | 1.000000E-001 |    eV/A | No  | <-- BFGS
|  |dR|max  | 2.622797E-002 | 5.000000E-003 |       A | No  | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS

BFGS: Warning - Repeated consecutive reset of inverse Hessian
BFGS:          without satisfying convergence criteria which
BFGS:          looks like BFGS has run out of search directions.
BFGS: Warning - Lets try allowing some uphill steps and see if
BFGS:          we can get around this barrier.
BFGS: Warning - It is possible that the system may now converge to
BFGS:          a stationary point OTHER than the desired minimum.
BFGS: Hint - this may be an indication that either:
BFGS:          a) you are using a poor guess at geom_frequency_est
BFGS:          and/or geom_modulus_est, or
BFGS:          b) you are using unrealistic convergence criteria.
BFGS:          Suggest therefore that you consider changing them!

================================================================================
Starting BFGS iteration       40 ...
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