[ADF列表] NMR频段 - 自旋轨道相对论效应

法尔扎恩·贾哈巴赫施 jahanbakhshi.f在gmail.com
Sun 7月8日23:23:31 Cest 2018

Dear users,

Performing NMR calculation with BAND suite, including the spin orbit
relativistic effects, the following error is thrown in the output and the
log file.

*ERROR DETECTED: NMR Prep Module: implement spin orbit*

Do you have any idea how to resolve the issue?

Cheers,

 法尔扎恩·贾哈巴赫施 
PhD student, Chemistry and Chemical Eng.
EPFL
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