[Wien] NMR CS calculations of black phosphorus

[林敏]

Dear wien expert,

I am calculating chemical shift of black phosphorus for the reference of 31P CS.

I do a K-point sampling test for the CS, the result have not convergence tendency (very big differences ), look like that something goes wrong.  

I check the scf calculation results and find the results (bandgap, Fermi-level, etc) is OK.

Please ignore my last email. I missed that, sorry.

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Min Lin
2018 Ph. D student
Physical Chemistry 
Chemistry Department Chemistry & College of Chemistry and Chemical Engineering
Xiamen University
China
e-mail: linmin at stu.xmu.edu.cn