[ase-users] Constraints issue in vasp calculator

[Protik Das]

The error I posted is indeed the full error message. Here is a script that
reproduces the error:

from ase.build import mx2
from ase.constraints import FixedPlane
import numpy as np
from ase.calculators.vasp import Vasp

calc = Vasp(prec = 'Accurate',
    pp = 'pbe',
    istart=0,
    ismear=1,
    sigma=0.01,
    lcharg=False,
    lwave=False,
    lreal = False,
    encut = 550,
    algo='Normal',
    ncore=10,
    ediff=1e-6,
    ibrion=1,
    nsw=150,
    isym=0,
    nelmin=4,
    nelm=200,
    ediffg=-0.01,
    ivdw=1,
    isif=2,
    kpts = [8, 8, 1],
    gamma=True)

mx2 = mx2(formula='MoS2', kind='1T', a=3.179, thickness=3.86, size=(1,1,1),
          vacuum=1.5)
mx2.center(vacuum=15, axis=2)
plane = FixedPlane(range(len(mx2)), (0, 0, 1))
mx2.set_constraint(plane)
interface = mx2.copy()
mx2.set_calculator(calc)
energ1 = mx2.get_potential_energy()

And the error:

Traceback (most recent call last):
  File "isif.py", line 44, in <module>
    energ1 = mx2.get_potential_energy()
  File
"/home/protik/anaconda3/envs/ase/lib/python3.6/site-packages/ase/atoms.py",
line 682, in get_potential_energy
    energy = self._calc.get_potential_energy(self)
  File
"/home/protik/anaconda3/envs/ase/lib/python3.6/site-packages/ase/calculators/vasp.py",
line 835, in get_potential_energy
    self.update(atoms)
  File
"/home/protik/anaconda3/envs/ase/lib/python3.6/site-packages/ase/calculators/vasp.py",
line 492, in update
    self.calculate(atoms)
  File
"/home/protik/anaconda3/envs/ase/lib/python3.6/site-packages/ase/calculators/vasp.py",
line 684, in calculate
    self.initialize(atoms)
  File
"/home/protik/anaconda3/envs/ase/lib/python3.6/site-packages/ase/calculators/vasp.py",
line 592, in initialize
    self.atoms_sorted = atoms[self.sort]
  File
"/home/protik/anaconda3/envs/ase/lib/python3.6/site-packages/ase/atoms.py",
line 949, in __getitem__
    con.index_shuffle(self, i)
  File
"/home/protik/anaconda3/envs/ase/lib/python3.6/site-packages/ase/constraints.py",
line 86, in index_shuffle
    if old == self.a:
ValueError: The truth value of an array with more than one element is
ambiguous. Use a.any() or a.all()



On Mon, Mar 27, 2017 at 7:07 AM Eric Hermes <ehermes at chem.wisc.edu> wrote:

> On Mon, 2017-03-27 at 07:21 +0000, Protik Das via ase-users wrote:
> > Hi,
> >
> > I am using ase in a python 3.6 environment to do some vasp
> > calculations. I am using plane constraint to fix all the atoms in z
> > direction. I am getting the following error before the calculation
> > starts:
> >
> > Traceback (most recent call last):
> >   File "isif.py", line 109, in <module>
> >     energ1 = interface.get_potential_energy()
> >   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> > packages/ase/atoms.py", line 682, in get_potential_energy
> >     energy = self._calc.get_potential_energy(self)
> >   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> > packages/ase/calculators/vasp.py", line 835, in get_potential_energy
> >     self.update(atoms)
> >   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> > packages/ase/calculators/vasp.py", line 492, in update
> >     self.calculate(atoms)
> >   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> > packages/ase/calculators/vasp.py", line 684, in calculate
> >     self.initialize(atoms)
> >   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> > packages/ase/calculators/vasp.py", line 592, in initialize
> >     self.atoms_sorted = atoms[self.sort]
> >   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> > packages/ase/atoms.py", line 949, in __getitem__
> >     con.index_shuffle(self, i)
> >   File "/home/protik/anaconda3/envs/ase/lib/python3.6/site-
> > packages/ase/constraints.py", line 86, in index_shuffle
> >     if old == self.a:
> >
> > I tried using the equal function from ase.calculators.calculator, but
> > that did not work. Any help regarding this?
> > --
> > Protik Das,
> > ECE Graduate Student,
> > LATTE (http://latte.ece.ucr.edu),
> > University of California, Riverside.
> > _______________________________________________
> > ase-users mailing list
> > ase-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
> Could you please post the *full* error message, as well as a short
> script that exhibits the problem?
>
> Eric

-- 
Protik Das,
ECE Graduate Student,
LATTE (http://latte.ece.ucr.edu),
University of California, Riverside.
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