No subject

One converged to -26595.310082, the other to -26595.308058
You have changed something (k-mesh, lattice parameters,....????)
and did a new    x dstart   (or init_lapw)
Next you did another run_lapw WITHOUT  saving the first calculation.
The *WARNING** probably says that this iteration appears more than twice in
the scf file.

Please always do:

run_lapw
sufficiently well converged ?
  yes:    save_lapw   case_XXXkpoints_RKmax7.0_exp_vol   (or similar)
  no:     run_lapw -ec 0.00001      (only change the convergence criteria)

Only AFTER a     save_lapw ..
change  kmesh,....lattice parameters,....

PS: Once I'm initialized, I (almost) NEVER !!!!! execute init_lapw (or dstart)
again. Always use the previous scf density (clmsum)!!!!


>  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?
> --- 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  <---- non-scf density again?
> :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


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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