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★ 第七敌法师(金币+1): 谢谢参与
你好,我在使用lobster时遇到下面警告,请问可以怎么消除?尝试修改K点、ISYM、ISMEAR、lobster参数等都无法消除,始终导致charge spilling在30%以上。
谢谢!
WARNING: PAW bands of k-point 0 0 0
WARNING: only fulfill orthonormality with an accuracy of 0.606564
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 0.606563
WARNING: If this value deviates too much from zero, please contact the author.
*WARNING: PAW bands of k-point 0.142857 0 0
WARNING: only fulfill orthonormality with an accuracy of 0.577722
WARNING: If this value deviates too much from zero, please contact the author.
WARNING: PAW bands of k-point 0.142857 0 0
WARNING: only fulfill orthonormality with an accuracy of 0.577719
WARNING: If this value deviates too much from zero, please contact the author.
......
WARNING: PAW bands of k-point -0.142857 -0.142857 0
WARNING: only fulfill orthonormality with an accuracy of 0.577587
WARNING: If this value deviates too much from zero, please contact the author.
***
WARNING: Cannot use the tetrahedron method for k-space integration and must fall
WARNING: back to Gaussian smearing which can take significantly longer. Make
WARNING: sure to use the tetrahedron method whenever applicable.
calculating overlaps...
post-processing projection...
WARNING: 98 of 98 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.
spillings for spin channel 1
abs. total spilling: 51.66%
abs. charge spilling: 32.98%
spillings for spin channel 2
abs. total spilling: 51.64%
abs. charge spilling: 32.98% |
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