[CP2K-user] [CP2K:22204] DFT+U

[Nihad Baro]

why when i use the Mulliken in DFT+U method i get this in the SCF 
calculation
 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------
     1 NoMix/Diag. 0.40E+00    2.6     3.24390306     -1110.1516153134 
-1.11E+03

 *** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative 
***
 *** possibly due to unphysical Mulliken charges!                         
***

     2 Broy./Diag. 0.40E+00    4.3     2.97645132     -1123.1552875487 
-1.30E+01

 *** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative 
***
 *** possibly due to unphysical Mulliken charges!                         
***

     3 Broy./Diag. 0.40E+00    4.3     2.92722206     -1135.7426405476 
-1.26E+01

 *** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative 
***
 *** possibly due to unphysical Mulliken charges!                         
***

     4 Broy./Diag. 0.40E+00    4.3    33.48244881     -1138.3027035346 
-2.56E+00

 *** WARNING in dft_plus_u.F:1468 :: DFT+U energy contibution is negative 
***
 *** possibly due to unphysical Mulliken charges!                         
***
what can i do ?
thanks

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