[ase-users] VASP+Hookean constraint

[Tristan Maxson]

A second solution would be to attempt to use the interactive vasp
calculator.  I don't recall how far Eric Hermes got with this, but I had my
original version halfway working for this exact purpose.  Maybe he can
clarify where this project is at currently and what work still needs to be
done.

Last I recall though, this calculator was very rudimentary and required you
to set up the calculation except for the POSCAR by hand.  While this is a
pain to some degree,  the benefit of running VASP interactively should be
quite large as it does not have to restart and can use the old
wavefunctions etc.

Thank you,
Tristan Maxson

On Mon, Jan 23, 2017 at 5:42 PM, Peterson, Andrew via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Looks like index_shuffle was not implemented correctly for the Hookean
> constraint. I think I just fixed it in MR !405. However, I don't have Vasp,
> so can't check your example. (Note this occurs because Vasp internally
> re-arranges the atom order.) I added a test to make sure indices were
> shuffling as I expect them too, but it would be nice if you are able to try
> the branch in the merge request to make sure it works for you...
>
> https://gitlab.com/ase/ase/merge_requests/405
> https://gitlab.com/andrew_peterson/ase/commits/hookean-shuffle
>
> On Mon, Jan 23, 2017 at 3:31 PM, Glen Jenness via ase-users <
> ase-users at listserv.fysik.dtu.dk> wrote:
>
>> Dear ASE Users,
>> I am attempting to use the Hookean constraint with VASP (with the
>> eventual goal of doing some minima hopping).
>>
>> However, I keep running into the following error:
>>
>> Traceback (most recent call last):
>>   File "mwe.py", line 27, in <module>
>>     opt.run(fmax=0.05)
>>   File "/home/1482/programs/ase/ase/optimize/optimize.py", line 161, in
>> run
>>     self.set_force_consistent()
>>   File "/home/1482/programs/ase/ase/optimize/optimize.py", line 214, in
>> set_force_consistent
>>     self.atoms.get_potential_energy(force_consistent=True)
>>   File "/home/1482/programs/ase/ase/atoms.py", line 680, in
>> get_potential_energy
>>     self, force_consistent=force_consistent)
>>   File "/home/1482/programs/ase/ase/calculators/vasp.py", line 834, in
>> get_potential_energy
>>     self.update(atoms)
>>   File "/home/1482/programs/ase/ase/calculators/vasp.py", line 492, in
>> update
>>     self.calculate(atoms)
>>   File "/home/1482/programs/ase/ase/calculators/vasp.py", line 684, in
>> calculate
>>     self.initialize(atoms)
>>   File "/home/1482/programs/ase/ase/calculators/vasp.py", line 592, in
>> initialize
>>     self.atoms_sorted = atoms[self.sort]
>>   File "/home/1482/programs/ase/ase/atoms.py", line 949, in __getitem__
>>     con.index_shuffle(self, i)
>>   File "/home/1482/programs/ase/ase/constraints.py", line 946, in
>> index_shuffle
>>     self.indices = [ind.index(self.indices[0]),
>> AttributeError: 'numpy.ndarray' object has no attribute 'index'
>>
>> Can anyone provide any insight into this?
>>
>> Attached is a MWE that demonstrates the problem.
>>
>>
>> Thanks!
>> Dr. Glen Jenness
>> Catalysis Center for Energy Innovation (CCEI)
>> University of Delaware
>>
>> _______________________________________________
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>> ase-users at listserv.fysik.dtu.dk
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>>
>
>
>
> --
> Andrew Peterson
> Assistant Professor
> Brown University School of Engineering
> Barus & Holley 247
> 184 Hope Street
> Providence, RI 02912
> (401) 863-2153
> http://brown.edu/go/catalyst
>
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