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

[Van Dam, Hubertus]

Hi Panu,

The problem is that there is no 6-31+g* basis set for Pt. NWChem ships with all the basis sets available on the Basis Set Exchange: https://bse.pnl.gov/bse/portal. When you check the basis sets for Pt you’ll find that none of the Pople basis sets are available for Pt.

Best wishes,

     Huub

________________________________
Hubertus van Dam
Brookhaven National Laboratory
Mon, Fri: ISB 114 (Bldg 734)
Tue–Thu: CSI 2-165 (Bldg 725)
Tel: 631-344-6020
hvandam at bnl.gov<mailto:hvandam at bnl.gov>
www.linkedin.com/in/HuubVanDam<http://www.linkedin.com/in/HuubVanDam>
orcid.org/0000-0002-0876-3294<http://www.orcid.org/0000-0002-0876-3294>


From: <ase-users-bounces at listserv.fysik.dtu.dk<mailto:ase-users-bounces at listserv.fysik.dtu.dk>> on behalf of Panu Sam-Ang via ase-users <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>>
Reply-To: Panu Sam-Ang <panu.sam-ang at stonybrook.edu<mailto:panu.sam-ang at stonybrook.edu>>
Date: Monday, June 19, 2017 at 10:35 PM
To: "ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>" <ase-users at listserv.fysik.dtu.dk<mailto:ase-users at listserv.fysik.dtu.dk>>
Subject: [ase-users] error from using NWChem as calculator for Pt-H2-Pt system

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<http://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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