[ase-users] StrainFilter module for VASP&AIMS calculators

[Jens Jørgen Mortensen]

On 10/06/2016 05:59 PM, Yanhui Zhang via ase-users wrote:
> Hello everyone,
>
> As a new user of the fabulous ASE tools, I've a question: How could 
> one apply the StrainFilter module in VASP&FHI-AIMS calculators?
> I tried to modify the example of StrainFilter module for GPAW 
> calculators.
> -------------------------------------------------------------------------------------------------------
> from  ase.optimize  import  BFGS
> from  ase.constraints  import  StrainFilter
> from  gpaw  import  GPAW,  PW
> ni  =  bulk('Ni',  'hcp',  a=a0,c=c0)
> calc  =  GPAW(mode=PW(200),xc='LDA',txt='Ni.out')
> ni.set_calculator(calc)
> sf  =  StrainFilter(ni)
> opt  =  BFGS(sf)
> opt.run(0.005) 
> ----------------------------------------------------------------
> However, it seems the opt.run won't work for VASP&AIMS (no native ASE 
> interfaces).

Can you show us the script you used with VASP/AIMS and the error message 
you got?

Jens Jørgen

> So, whether the StrainFilter module works for VASP&AIMS calculators? 
> And how should one invoke them?
>
> Besides, I've also tried:
> ----------------------------------------------------------------------------------------------------
> f3=StrainFilter(ni,mask=[1,1,0,1,1,1])
> ni.set_constraint(f3)
> ni.set_calculator(calc)
> -------------------------------------------------------------------------------------------------------
> and
> ------------------------------------------------------------------------------------------------------
> f3=StrainFilter(ni,mask=[1,1,0,1,1,1])
> ni.set_constraint(f3)
> ni.set_calculator(calc)
> force=ni.get_forces(apply_constraint=True,md=False)
> stress=ni.get_stress()
> --------------------------------------------------------------------------------------------------------
> And, both did not work too.
>
> Any ideas about this problem are highly appreciated. Thanks in advance!
>
> Julie
>
>
>
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