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

[Glen Jenness]

Julie,
I've always used a variation on the following:

calc = Vasp(....)
vo2.set_calculator(calc)

sf = StrainFilter(vo2)

# First optimize unit cell
opt = LBFGS(sf, trajectory=traj('vo2-cell.traj', 'w', vo2))
opt.run(fmax=0.05)

# Optimize atom positions with unit cell fixed
opt = LBFGS(vo2, trajectory=traj('vo2.traj', 'w', vo2))
opt.run(fmax=0.05)

Glen

On Wed, Oct 12, 2016 at 1:24 AM, Jens Jørgen Mortensen via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> 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
>>
>>
>>
>> _______________________________________________
>> ase-users mailing list
>> ase-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>>
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>



-- 
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20161012/4c6cd2ee/attachment.html>