DFT+U calculation problems

Xiaohui Yang shawn.yan... at gmail.com
Sun Apr 1 14:24:08 CEST 2018


Dear, all

I did some calculations with DFT+U functional recently, they all obtained 
from the CP2K program. 

At first, I calculated the geometry optimization of the structre, and 
obtained the total energy directly from the last optimized structure (let's 
say E1). Then, I ran a single point energy calculation with the same 
optimized structure and got the total energy E2. 

However, those two total energies (E1 & E2) I collected from the exact same 
structure have significant difference, E2-E1 = 1.2 eV.  

When checking their output results,  I find that the total energy 
difference could be attributed to two parts, DFT+U energy and  Core 
Hamiltonian energy. The input and output files are attached below. 

As far as I know, the total energy calculated from the same settings and 
structures should be the same. I have no idea about these results. Could 
you please help me check what is wrong with my calculation? Any comments 
will be greatly appreciated. 

Best Regards,

Xiaohui



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