[gpaw-users] run pararallel

[Samuel Maciel]

I try do this

from ase import Atoms
from gpaw.transport.calculator import Transport
from gpaw.atom.basis import BasisMaker
from gpaw.occupations import FermiDirac
from gpaw.poisson import PoissonSolver
from gpaw.mixer import Mixer
from gpaw import GPAW
import pickle
from ase.io import read
from ase.visualize import view


LEAD1=read('ELECL.xyz')
LEAD1.pbc=(1, 1, 1)
LEAD1.cell=[(20.0, 0.0, 0.0), (0.0, 20.0, 0.0), (0.0, 0.0, 5.2412337)]
LEAD1.center()

LEAD1.set_calculator(GPAW(h=0.2,
                          xc='LDA',
                          basis='szp(dzp)',
                          parallel={'kpt'},
                          occupations=FermiDirac(0.1),
                          mode='lcao',
                          mixer=Mixer(0.1, 5, weight=100.0),
                          kpts=(2,2,64),
                          txt='LEAD1.txt'))

LEAD1.get_potential_energy()

I'm trying to run the calculation below using: mpirun -np 2 gpaw-python
TEST1.py, but I have the output response:

Traceback (most recent call last):
Rank = 1 L1: File "TEST1.py", line 26, in <module>
Rank = 1 L2: txt = 'LEAD1.txt'))
Rank = 1 L3: File "/usr/lib/python2.7/dist-packages/gpaw/paw.py", line 120,
in __init__
Rank = 1 L4: self.set (** kwargs)
Rank = 1 L5: File "/usr/lib/python2.7/dist-packages/gpaw/paw.py", line 179,
in set
Rank = 1 L6: tmp.update (kwargs [name])
Rank = 1 L7: ValueError: dictionary update sequence element # 0 has length
6; 2 is required
GPAW CLEANUP (node ​​1): <type 'exceptions.ValueError'> occurred. Calling
MPI_Abort!
Rank = 0 L0: Traceback (most recent call last):
Rank = 0 L1: File "TEST1.py", line 26, in <module>
Rank = 0 L2: txt = 'LEAD1.txt'))
Rank = 0 L3: File "/usr/lib/python2.7/dist-packages/gpaw/paw.py", line 120,
in __init__
Rank = 0 L4: self.set (** kwargs)
Rank = 0 L5: File "/usr/lib/python2.7/dist-packages/gpaw/paw.py", line 179,
in set
Rank = 0 L6: tmp.update (kwargs [name])
Rank = 0 L7: ValueError: dictionary update sequence element # 0 has length
6; 2 is required
GPAW CLEANUP (node ​​0): <type 'exceptions.ValueError'> occurred. Calling
MPI_Abort!

When I remove the line "parallel = {'kpt'}," the error disappears. what did
I do wrong?

Thank you
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