[Wien] minimisation limit (when is enough enough)

[Michael Gurnett]

I was wondering in peoples experience if the following criteria is enough to obtain good band structure and core-levels (initial and final state) in regards to the forces on the atoms. All atoms are Ge with the exception of 34 which is Li.

:FOR001:   1.ATOM          0.377          0.364         -0.025          0.094  
:FOR002:   2.ATOM          0.385          0.353         -0.033          0.151  
:FOR003:   3.ATOM          0.377          0.345         -0.031          0.149  
:FOR004:   4.ATOM          0.395          0.393         -0.028          0.026  
:FOR005:   5.ATOM          0.387          0.355         -0.023          0.152  
:FOR006:   6.ATOM          0.384          0.340         -0.031          0.175  
:FOR007:   7.ATOM          0.399         -0.353         -0.017          0.186  
:FOR008:   8.ATOM          0.352         -0.342         -0.012          0.084  
:FOR009:   9.ATOM          0.430         -0.350         -0.009          0.249  
:FOR010:  10.ATOM          0.429         -0.097          0.367         -0.200  
:FOR011:  11.ATOM          0.447         -0.208          0.393         -0.050  
:FOR012:  12.ATOM          0.306          0.089          0.292         -0.014  
:FOR013:  13.ATOM          0.082         -0.073         -0.002          0.037  
:FOR014:  14.ATOM          0.131         -0.038         -0.004          0.125  
:FOR015:  15.ATOM          0.256         -0.102          0.000          0.235  
:FOR016:  16.ATOM          0.592         -0.494         -0.313          0.094  
:FOR017:  17.ATOM          0.608         -0.460         -0.341          0.205  
:FOR018:  18.ATOM          0.590         -0.463         -0.263          0.253  
:FOR019:  19.ATOM          0.144         -0.089          0.003          0.113  
:FOR020:  20.ATOM          0.139         -0.016         -0.003          0.138  
:FOR021:  21.ATOM          0.146         -0.020         -0.002          0.145  
:FOR022:  22.ATOM          0.396         -0.057         -0.303          0.249  
:FOR023:  23.ATOM          0.665          0.119         -0.252          0.604  
:FOR024:  24.ATOM          0.402          0.157         -0.282          0.239  
:FOR025:  25.ATOM          0.195          0.175         -0.005          0.086  
:FOR026:  26.ATOM          0.227          0.177         -0.009          0.142  
:FOR027:  27.ATOM          0.231          0.187         -0.007          0.135  
:FOR028:  28.ATOM          0.586          0.310          0.396         -0.300  
:FOR029:  29.ATOM          0.328         -0.052          0.142         -0.291  
:FOR030:  30.ATOM          0.641          0.091          0.339         -0.536  
:FOR031:  31.ATOM          0.169          0.134         -0.009          0.103  
:FOR032:  32.ATOM          0.226          0.176         -0.009          0.142  
:FOR033:  33.ATOM          0.217          0.168         -0.013          0.136  
:FOR034:  34.ATOM          0.542         -0.437          0.013         -0.321  
:FOR035:  35.ATOM          0.376         -0.356         -0.010          0.122  

I seem to have reached a limit here. Should I proceed to try and volume optimise +- 0.5 percent, or should I be happy with what I have.

best wishes

Michael

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