[Pw_forum] fluctuating force in relaxation

[Mudra Dave]

Dear QE users,

I have query on relaxation of a scattering region for transport calculation.
For correct orientation of atomic cluster with respect to electrode i am trying to relax geomerty of one electrode and the cluster.

In that i am getting total force like this. Force after 0.043 Ry/atom increases for further run and again gets minimized.Also the electrode geometry gets disturbed during relax run.
    
     Total force =     0.163314     Total SCF correction =     0.003941
     Total force =     0.125471     Total SCF correction =     0.005357
     Total force =     0.085067     Total SCF correction =     0.004701
     Total force =     0.104413     Total SCF correction =     0.006980
     Total force =     0.093364     Total SCF correction =     0.003076
     Total force =     0.075079     Total SCF correction =     0.006201
     Total force =     0.085768     Total SCF correction =     0.005715
     Total force =     0.085483     Total SCF correction =     0.008520
     Total force =     0.076157     Total SCF correction =     0.005427
     Total force =     0.056188     Total SCF correction =     0.004209
     Total force =     0.044096     Total SCF correction =     0.003358
     Total force =     0.043442     Total SCF correction =     0.006834
     Total force =     0.056687     Total SCF correction =     0.006438
     Total force =     0.054377     Total SCF correction =     0.007756
     Total force =     0.059230     Total SCF correction =     0.002810
     Total force =     0.057023     Total SCF correction =     0.007382
     Total force =     0.056702     Total SCF correction =     0.004824
     Total force =     0.051601     Total SCF correction =     0.004217
 
What could be the possible reason for this?  
 

Mudra R Dave
Junior Research Fellow
Theoretical Condensed Matter Physics Group,
M S University of Baroda,
Vadodara,Gujarat.
India
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