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pingping6396木虫 (正式写手)
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【求助】castep收敛问题
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在计算过程中出现下列警告,我该怎么办啊? 1BFGS: Warning - trial step suggests complex energy landscape in which simple line minimization will fail. - This is usually an indication that the forces/streses are not accurate enough. Consider increasing the cutoff energy and/or the electronic convergence tolerance. - Proceeding with a bisection search to find root instead. 2BFGS: Warning - looks like bisection search has failed? BFGS: - reverting to earlier configuration and reseting inverse Hessian 3BFGS: 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! [ Last edited by pingping6396 on 2009-10-25 at 08:57 ] |
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yulifto
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5楼2009-10-25 16:39:58