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

[Matthias Krack]

Hi,

given this amount of information I can only suggest to try mulliken instead 
of mulliken_charges and to use a wavefunction converged with U=0 as an 
initial guess.

Matthias

On Sunday, March 2, 2014 8:03:19 PM UTC+1, roben nano wrote:
>
>
> 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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