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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