DFT+U Calculation

[sudhir kumar Sahoo]

Dear cp2k users, 

I am using DFT+U method for modelling CuInSe2 (U=5.0 eV for 3d electrons of 
Cu), particularly, using Mulliken method as implemented in cp2k program. 
However, a warning is repeatedly written in the output file.  

 *** WARNING in dft_plus_u.F:1455 :: DFT+U energy contibution is negative 
***
 *** possibly due to unphysical Mulliken charges. Check your input, if    
***
 *** this warning persists or try a different method!                     
***

After reading the cp2k google group discussion, I have tried to perform 
DFT+U calculations as explained below, 
but each time I got the same warning in the output file. 

1) Restarting the calculation U=5 eV, from an optimized wavefunction 
obtained from U=0 eV. 
2) Point 1 + u_ramping option 
3) Point 2 + &enforce_occupation 

Can someone please help me in this. 

Thanking You, 
Sudhir


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