One question about: the structure relax by atk_2010.8

[fangyongxinxi]

Dear Sir,
I have two questions:
1.
I used atk-2010.8 to optimize one system with the following file, the problem is the optimization process just optmize the coordinates of atoms, not the lattice constants.

the "optimizeGeometry" in 2010.8 is :
OptimizeGeometry(
configuration,
maximum_forces,
constraints,
trajectory_filename)

So,my question is: what commond I missed in the scripte ?


2.
In 2010.8 the OptimizeGeometry have no max_stress term, so , this optimization in this version did not consider the stress effect , right?


Thanks~

# -------------------------------------------------------------
# Bulk configuration
# -------------------------------------------------------------

# Set up lattice
lattice = FaceCenteredCubic(5.64056*Angstrom)

# Define elements
elements = [Sodium, Chlorine]

# Define coordinates
cartesian_coordinates = [[ 0.     ,  0.     ,  0.     ],
                         [ 2.92028,  2.92028,  2.82028]]*Angstrom

# Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    cartesian_coordinates=cartesian_coordinates
    )

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------
#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = GGABasis.SingleZetaPolarized

#----------------------------------------
# Exchange-Correlation
#----------------------------------------
exchange_correlation = SGGA.PBE

numerical_accuracy_parameters = NumericalAccuracyParameters(
    grid_mesh_cutoff=70.0*Hartree,
    k_point_sampling=(10, 10, 10),
    )

calculator = LCAOCalculator(
    basis_set=basis_set,
    exchange_correlation=exchange_correlation,
    numerical_accuracy_parameters=numerical_accuracy_parameters,
    )

bulk_configuration.setCalculator(calculator)
nlprint(bulk_configuration)
bulk_configuration.update()
nlsave('analysis.nc', bulk_configuration)

bulk_configuration = OptimizeGeometry(
        bulk_configuration,
        maximum_forces=0.02*eV/Ang,
        trajectory_filename=None,
        )
nlsave('analysis.nc', bulk_configuration)
nlprint(bulk_configuration)

[zh]

Please read the news for the release of ATK 11.2:
http://quantumwise.com/publications/news-archive/120-atk-112#h3-fully-automatic-joint-optimization-of-stress-and-forces-also-for-two-probes

ATK2010.8 is a quite old version. The optimization of the stress of a unit cell is not introduced in the this old version. Actually, there is no support for it now.
Please try the latest one, i.e., ATK 12.8.