wypkdhd 发表于 2023-8-10 09:57 好的，十分感谢  |
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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。 |
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