help: WARNING 1:52:02 p.m. in dft_plus_u: DFT + U

roben nano robe... at gmail.com
Sun Mar 2 19:03:19 UTC 2014


Hello, 

help me to solve this problem, when I start to optimize the cell is using 
DFT + U, I get this message: 
"*** WARNING 1:52:02 p.m. in dft_plus_u: DFT + U :: mulliken_charges energy 
*** 
  Contibution is *** Possibly due to unphysical negative Mulliken charge. 
*** 
  *** Check your input, if this warning Persists or try a different method! 
*** '
knowing that I use the following bases and potential 
    BASIS_SET DZVP-MOLOPT-SR-GTH 
    POTENTIAL GTH-PADE-q12 

thank you in advance
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