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问题不大,cohp最后结果里面会有个数值。如下:
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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
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abs. charge spilling: 数值低于5%就行。 |
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