[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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