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

[Yanhui Zhang]

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. 
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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)
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However, it seems the opt.run won't work for VASP&AIMS (no native ASE interfaces). So, whether the StrainFilter module works for VASP&AIMS calculators? And how should one invoke them?

Besides, I've also tried:
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f3=StrainFilter(ni,mask=[1,1,0,1,1,1]) 
ni.set_constraint(f3)
ni.set_calculator(calc)
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and
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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()
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And, both did not work too.  

Any ideas about this problem are highly appreciated. Thanks in advance!

Julie 


 		 	   		  
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