[ase-users] error from using NWChem as calculator for Pt-H2-Pt system

[Panu Sam-Ang]

Hello,

I am writing a code that is similar to
https://wiki.fysik.dtu.dk/gpaw/exercises/transport/transport.html  (scroll
down to "DFT description" )   It's basically the same code (same system =
Pt-H2-Pt) but I change the calculator to NWChem.   I got this message
including error :

Atoms(symbols='Pt5H2Pt5', pbc=[True, False, False], cell=[25.99, 7.0, 7.0])

0:bas_tag_lib: no such basis available:Received an Error in Communication

application called MPI_Abort(comm=0x84000000, -1) - process 0

[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=-1

:

system msg for write_line failure : Bad file descriptor

Traceback (most recent call last):

  File "pt_h2_pt_b.py", line 32, in <module>

    atoms.get_potential_energy()  # Converge everything!

  File
"/Users/Panu/Library/Python/2.7/lib/python/site-packages/ase/atoms.py",
line 682, in get_potential_energy

    energy = self._calc.get_potential_energy(self)

  File
"/Users/Panu/Library/Python/2.7/lib/python/site-packages/ase/calculators/calculator.py",
line 422, in get_potential_energy

    energy = self.get_property('energy', atoms)

  File
"/Users/Panu/Library/Python/2.7/lib/python/site-packages/ase/calculators/calculator.py",
line 461, in get_property

    self.calculate(atoms, [name], system_changes)

  File
"/Users/Panu/Library/Python/2.7/lib/python/site-packages/ase/calculators/calculator.py",
line 620, in calculate

    (self.name, errorcode))

RuntimeError: nwchem returned an error: 255



The* code* I have is attached and also copied and pasted below:

 # modified from
https://wiki.fysik.dtu.dk/gpaw/exercises/transport/transport.html

#!/usr/bin/env python


from ase import Atoms

from ase.calculators.nwchem import NWChem


a = 2.41  # Pt binding length

b = 0.90  # H2 binding length

c = 1.70  # Pt-H binding length

L = 7.00  # width of unit cell


#####################

# Scattering region #

#####################


# Setup the Atoms for the scattering region.

atoms = Atoms('Pt5H2Pt5', pbc=(1, 0, 0), cell=[9 * a + b + 2 * c, L, L])

atoms.positions[:5, 0] = [i * a for i in range(5)]

atoms.positions[-5:, 0] = [i * a + b + 2 * c for i in range(4, 9)]

atoms.positions[5:7, 0] = [4 * a + c, 4 * a + c + b]

atoms.positions[:, 1:] = L / 2.


print(atoms)


# Attach an NWChem calculaotr

calc = NWChem(label='calc/nwchem',

              maxiter=2000,

              xc='B3LYP',

              basis='6-31+G*')

atoms.set_calculator(calc)


atoms.get_potential_energy()  # Converge everything!

Ef = atoms.calc.get_fermi_level()



Can someone help me how to make it work?


Thank you,

Panu
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