[Wien] minimisation limit (when is enough enough)

[Javad Hashemifar]

Hello,
If you have obtained these Forces using FOR switch in case .in2 then my feeling
is that it is a well relaxed sytem.
Bests.
Javad Hashemifar
--- Michael Gurnett <michael.gurnett at kau.se> wrote:
> 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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