[Wien] large energy oscillation

Mr C.A. Bridges cbridges at liverpool.ac.uk
Wed Aug 13 11:54:14 CEST 2003


Dear All,
 I have just completed a calculation with Wien2K which converged to a
reasonable result. I am happy with the result, but I noticed that the
energy jumped up to extremely large values partway through the
calculation, as shown below. My question is, should I worry about the
result if this kind of jump in energy occurs, or is this a perfectly
acceptable, normal occurence?

Regards,

Craig Bridges
Postdoctoral Researcher
University of Liverpool


--- ENE -----------
:ENE  : ********** TOTAL ENERGY IN Ry =       -26595.310134
:ENE  : ********** TOTAL ENERGY IN Ry =       -26595.310076
:ENE  : ********** TOTAL ENERGY IN Ry =       -26595.310082
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235119.690881
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235119.647411
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235119.453098
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235119.656826
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235119.832617
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235119.995594
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235120.217443
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235120.453446
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235120.672450
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235120.775663
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235120.873607
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235120.979767
:ENE  : *WARNING** TOTAL ENERGY IN Ry =      -235121.088975
:ENE  : ********** TOTAL ENERGY IN Ry =       -26595.308208
:ENE  : ********** TOTAL ENERGY IN Ry =       -26595.308185
:ENE  : ********** TOTAL ENERGY IN Ry =       -26595.308031
:ENE  : ********** TOTAL ENERGY IN Ry =       -26595.308058
--- DIS -----------
:DIS  :  CHARGE DISTANCE       0.0088074
:DIS  :  CHARGE DISTANCE       0.0076721
:DIS  :  CHARGE DISTANCE       0.0030333
:DIS  :  CHARGE DISTANCE       0.3810327
:DIS  :  CHARGE DISTANCE       0.3541808
:DIS  :  CHARGE DISTANCE       0.1476242
:DIS  :  CHARGE DISTANCE       0.1441632
:DIS  :  CHARGE DISTANCE       0.1345648
:DIS  :  CHARGE DISTANCE       0.1056115
:DIS  :  CHARGE DISTANCE       0.1005269
:DIS  :  CHARGE DISTANCE       0.0220593
:DIS  :  CHARGE DISTANCE       0.0187485
:DIS  :  CHARGE DISTANCE       0.0155633
:DIS  :  CHARGE DISTANCE       0.0092116
:DIS  :  CHARGE DISTANCE       0.0080904
:DIS  :  CHARGE DISTANCE       0.0033728
:DIS  :  CHARGE DISTANCE       0.0023867
:DIS  :  CHARGE DISTANCE       0.0021164
:DIS  :  CHARGE DISTANCE       0.0012756
:DIS  :  CHARGE DISTANCE       0.0008271




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