[Wien] Warning in total Energy

[strutza at bgumail.bgu.ac.il]

> Hello Wien users.
> 
>  
> 
> I received this *Warnings*  after my calculations.
> 
>  
> 
> --- ENE -----------
> 
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -81844.555809
> 
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -81845.271789
> 
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -81844.621006
> 
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -81845.982603
> 
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -81845.305987
> 
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -81845.998329
> 
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -81844.642807
> 
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -81845.337139
> 
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -81843.963142
> 
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -81843.965599
> 
> --- DIS -----------
> 
> :DIS  :  CHARGE DISTANCE       0.1531320
> 
> :DIS  :  CHARGE DISTANCE       0.1158732
> 
> :DIS  :  CHARGE DISTANCE       0.1070064
> 
> :DIS  :  CHARGE DISTANCE       0.0942183
> 
> :DIS  :  CHARGE DISTANCE       0.1158660
> 
> :DIS  :  CHARGE DISTANCE       0.0813127
> 
> :DIS  :  CHARGE DISTANCE       0.0930251
> 
> :DIS  :  CHARGE DISTANCE       0.1210264
> 
> :DIS  :  CHARGE DISTANCE       0.0621394
> 
> :DIS  :  CHARGE DISTANCE       0.0541366
> 
> --- CHA001 -----------
> 
> :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     8.462364
> 
> :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     5.859636
> 
> :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     8.463442
> 
> :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     6.097393
> 
> :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     8.476598
> 
> :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     6.399990
> 
> :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     8.460655
> 
> :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     6.137628
> 
> :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     8.462363
> 
> :CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     6.239014
> 
>  
> 
>  
> 
> Can anyone explain what is the cause of this problem. In addition I didn't
> receive Energy Conversions so I would like to know if there is a way to
> continue with the SCF calculations, or if not what can I do.
> 
>  
> 
> Regards,
> 
> Angelica.
> 
>  
> 
> 
> 
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