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标题: 关于COHP计算结果的疑问 [打印本页]

作者
Author: zhl@sy 时间: 2017-6-1 21:16
标题: 关于COHP计算结果的疑问
大家好！
通过键布居可分析成键特性，但对于基于平面波函数的方法不能直接输出重叠积分，一般借助COHP给出键的强度。目前我在使用COHP时出现以下警告信息：

WARNING: You are using asymmetrized k-point grid. If you don't know what that means

WARNING: stop here and check themanual. Prepare a k-point grid that spans the whole

WARNING: Brillouin zone, restartyour quantum-mechanical calculation and try again!

WARNING:only fulfill orthonormality with an accuracy of 0.000655992

WARNING:If this value deviates too much from zero, please contact the author.

WARNING:PAW bands of k-point 0 0 0

WARNING:only fulfill orthonormality with an accuracy of 0.000613966

WARNING:If this value deviates too much from zero, please contact the author.

WARNING:PAW bands of k-point 0.333333 0 0

WARNING:only fulfill orthonormality with an accuracy of 0.000651095

WARNING:If this value deviates too much from zero, please contact the author.

...

WARNING:9 of 10 k-points could not be orthonormalized with an accuracy of 1.0E-5.

WARNING:Generally, this is not a critical error. But to help you analyze it,

WARNING:I dumped the band overlap matrices to the file bandOverlaps.lobster.

WARNING:Please check how much they deviate from the identity matrix and decide to

WARNING:use your results only, if you are sure that this is ok.

由于第一次利用COHP进行成键分析，所查到的可参考的信息有限，如果论坛里有做过这方面研究的，还望指点一下。谢谢！

作者
Author: hakuna 时间: 2017-6-4 19:38
不很熟悉，只是大龙虾刚上市时试用过
个人觉得如果你确认计算过程没有做错，可以无视警告，关键要看COHP是否能解释你的问题，是否和DOS结果有矛盾

作者
Author: ShuaiCui 时间: 2022-2-17 18:28
请问楼主最后解决了吗？

作者
Author: xsy 时间: 2023-6-26 09:45
请教一下，计算COHP时，给体系加自旋，这个怎么分析键强度？

作者
Author: 1133 时间: 2024-10-4 17:02
您好请问您这个错误最后怎么解决的亚~

作者
Author: Hyperion_1Q84 时间: 2025-4-17 14:09
你好这个问题您解决了吗我现在也遇到这个问题了

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