[CP2K-user] How to calculate EXAFS in cp2k?

Yike Huang ykhua... at gmail.com
Wed May 6 12:54:25 UTC 2020


Greeting, cp2k users and experts, 
Recently I build a Fe-doped, MgAl2O4 supported Pt atom model. According to the structural information provided by EXAFS measured in experiments, Pt is 5 folded coordinated with Fe, Pt-Fe bond length is around 3 Angstrom, being identical with Al-Al distance in original MgAl2O4 crystal, so Pt must be anchored on Al site, Fe atoms substitute surrounding 5 Al atoms. However, after GEO_OPT, I find structure is somewhat distorted. So I want to make sure whether what I simulate still make sense. 
I think the most reliable way to ensure is calculate its EXAFS. But I fail to find all-electron potential and basis of Pt element. After referring manual provided in cp2k official website, I guess maybe I can use atom module to generate all-electron potential and basis, but I am not sure whether I am correct.
Briefly, my questions are:
1. How can I calculate EXAFS of Pt?
2. Is ATOM module can be used to generate all-electron potential and basis?

Any helpful advice will be appreciated. 

Best regards, 
Huang Yike, PhD candidate. 
Dalian Institute of Chemical Physics. CAS.


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