VASP计算COHP出现部分K点不能标准正交化

白白白点

各位老师，这个问题需要怎么解决呢？

wypkdhd

问题不大，cohp最后结果里面会有个数值。如下：
————————————————————————————————
saving projection to projectionData.lobster...
spillings for spin channel 1
abs. total  spilling:  54.26%
abs. charge spilling:   1.20%

spillings for spin channel 2
abs. total  spilling:  54.24%
abs. charge spilling:   1.16%

calculating pDOS... using Gaussian smearing integration (sigma=0.2eV)
writing DOSCAR.lobster...
SKIPPING writing DOSCAR.lobster...
writing COOPCAR.lobster and ICOOPLIST.lobster...
SKIPPING writing COOPCAR.lobster and ICOOPLIST.lobster...
calculating pCOHPs... using Gaussian smearing integration (sigma=0.2eV)
writing COHPCAR.lobster and ICOHPLIST.lobster...
writing CHARGE.lobster and GROSSPOP.lobster...
finished in 0 h 55 min 11 s 913 ms of wall time
            27 h 46 min 31 s 940 ms of user time
            29 h 29 min 36 s 500 ms of sys  time
—————————————————————————————————
abs. charge spilling:  数值低于5%就行。

白白白点

wypkdhd 发表于 2023-8-10 09:57
问题不大，cohp最后结果里面会有个数值。如下：
——————————————————————————— ...

好的，十分感谢