[Wien] Warning in total Energy

[Marco Schowalter]

Hallo Angelica,

Have a look in the scf file. Are there ":WARN" messages ? If yes, what 
stands near these messages?

Best regards

Marco





strutza at bgumail.bgu.ac.il wrote:
>>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.
>>
>> 
>>