ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
keyword type default value description
xc str ’LDA’ XC-functional. Must be one of ‘LDA’, ‘PBE’, ‘RPBE’
kpts seq Gamma-point k-point sampling
convergence dict {’energy’: 0.0001} Convergence criteria (meV)
width float Width of Fermi smearing (eV)
kmax float Plane-wave cut-off (a.u.)
mixer dict Mixing parameters ‘imix’, ‘alpha’, and ‘spinf’
maxiter int 40 Maximum number of SCF steps
maxrelax int 20 Maximum number of relaxation steps
workdir str Current dir Working directory for the calculation
seq: A sequence of three int‘s. dict: A dictionary
Spin-polarized calculation
If the atoms object has non-zero magnetic moments, a spin-polarized calculation will be performed by default.
Utility functions
As only a subset of FLEUR parameters can currently be specified through ASE interface, the interface defines
some utility functions for cases where manual editing of the FLEUR input file inp is necessary.
FLEUR.write_inp(atoms)
Write the inp input file of FLEUR.
First, the information from Atoms is written to the simple input file and the actual input file inp is then
generated with the FLEUR input generator. The location of input generator is specified in the environment
variable FLEUR_INPGEN.
Finally, the inp file is modified according to the arguments of the FLEUR calculator object.
FLEUR.initialize_density(atoms)
Creates a new starting density.
FLEUR.calculate(atoms)
Converge a FLEUR calculation to self-consistency.
Input files should be generated before calling this function FLEUR performs always fixed number of SCF
steps. This function reduces the number of iterations gradually, however, a minimum of five SCF steps is
always performed.
FLEUR.relax(atoms)
Currently, user has to manually define relaxation parameters (atoms to relax, relaxation directions, etc.) in
inp file before calling this function.
Examples
Lattice constant of fcc Ni
from numpy import linspace
from ase.calculators.fleur import FLEUR
from ase.lattice import bulk
from ase.io.trajectory import PickleTrajectory
atoms = bulk(’Ni’, a=3.52)
calc = FLEUR(xc=’PBE’, kmax=3.6, kpts=(10, 10, 10), workdir=’lat_const’)
atoms.set_calculator(calc)
traj = PickleTrajectory(’Ni.traj’,’w’, atoms)
cell0 = atoms.get_cell()
130 Chapter 7. Documentation for modules in ASE