[ase-users] Energy increase in an optimization of cell

[Jens Jørgen Mortensen]

Den 02-02-2018 kl. 10:43 skrev Chang Liu via ase-users:
>
> Hello,
>
>
> I am trying to optimize a thin film model. In one case 
> (bulk_opt.1.py), I tried to optimize the cell parameters with the only 
> constraint StrainFilter and in the other (bulk_opt.2.py), I tried to 
> optimize with UnitCellFilter. The optimizer is BFGS with a maxstep of 
> 0.01 Å for the first and 0.003 Å for the second. I added 7 Å vacuum 
> below and above the film and the mask for the filters 
> is [True,True,False,False,False,False], for I only want to optimize 
> the x and y directions​. Strangely, in both cases, there is an 
> increase in system energy while the energy should go down. The input 
> files are attached. Did I make some mistake somewhere? Thanks a lot!​
>

Try increasing the plane-wave cutoff and see if that helps.

Jens Jørgen

>
>
> Best wishes,
> Chang Liu
> ----------------------------------------------------------
>                         Chang Liu
>                        PhD student
> Fysikum, Albanova, Stockholm University
>        S-106 91 Stockholm, Sweden
>  +46 767159891
> http://xsolasgroup.fysik.su.se/
>
>
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