[QE-users] How to perform K-edge X-ray absorption calculations

[Jibiao Li]

Hi, QE community


I am new to K-edge X-ray absorption calculations by which I want to study H2O adsorbed on metal surface. I learned from the maillist that a pseudopotential with a core-hole is a prerequisition to do these calculations. The problem is where should I get the pseudopotential with a core-hole for the K-edge spectra?  I am very pleased to receive your pseudopotential file if you have a copy on your computer. Can anyone help me ?


Sincerely


Dr. Jibiao Li, 
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibiaoli at yznu.edu.cn, jibiaoli at foxmail.com, jibiao.li at hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li
 

 
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