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[求助]
Castep计算弹性常数出错
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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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watt4036
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2楼2022-06-22 12:07:40
