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[求助] Castep计算弹性常数出错

大家好！我最近在用castep算晶体的弹性常数，每次算到都中途出错，看Cij的那个文件，就有以下的错误，请问怎么解决呢

+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
| Parameter |    value    | tolerance | units | OK? | <-- BFGS
+-----------+-----------------+-----------------+------------+-----+ <-- BFGS
|  dE/ion | 1.019661E-005 | 2.000000E-006 |       eV | No  | <-- BFGS
|  |F|max | 2.825380E-002 | 6.000000E-003 |    eV/A | No  | <-- BFGS
|  |dR|max  | 2.525920E-003 | 2.000000E-004 |       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:       - 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!

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