[CP2K-user] [CP2K:18514] the spin charge density is not zero when pdos is symmetric

Moon Yue yuegrit at gmail.com
Sat Mar 4 04:43:46 UTC 2023

Dear CP2K  forum,
I have done a spin-polarized calculation about amorphous carbon.
During calculation, the multiplicity and magnetization  was not set. 
And diagonalization and smearing were also used.

The spin charge density was not zero, but the density of states due to 
spin-up and 
spin-down electrons were symmetric. It confused me. Could you please give 
me some 
suggestions ? 
[image: 1.png][image: 2.png]

Best regards,
Yue Qiang

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