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！
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发表于 Post on 2017-6-1 21:16:45
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