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zxzj05

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[交流] 【求助】CG不收敛的问题

我在计算声子谱时，经常碰到CG不收敛的问题，在abinit官方网站上的FAQ里面，也有人提出这个问题：
During my calculation for the first derivative of the energy, after many iteration steps, the potential residual begins to fluctuate. It has been found that , due to the 'log file', this potential-based CG line minimization has trouble to converge.

有人提议：
Sometimes the CG of WF have trouble converging ; especially for systems requiring very large ecut. In those case since the wave functions do not converge accurately the potential can't converge. To solve this you have to resort to an increase of "nline". nline=15 is a very safe value. Also you may increase nnsclo.

我做了下面修改：
nline=15
nnsclo=25（不敢太大，非常浪费时间），
可是错误依然出现。
请大家给点建设性意见，帮我度过难关！
不胜感激！

[ Last edited by zxzj05 on 2008-12-5 at 10:33 ]

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