[CP2K-user] [CP2K:16534] [CP2K] applying DFTB method in CuFeO2 structure

Zac Smith qingxinzhang6 at gmail.com
Sun Jan 30 07:28:10 UTC 2022

 Dear CP2K users, 

Do you know how apply DFTB for analyzing semiconductor CuFeO2?
I try to run my input file with DFTB method. But DFTB setting can't read my 
two Fe atoms.
One atom is Fe_down, another atom is Fe_up(Due to antiferromagnetic 

Can you give me some advice on letting DFTB read two different Fe atoms? 
(attach two files for you to check)

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