ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

7.14.2 Documentation for group 2 and 3 calculators
Pure Python EMT calculator
ASE Manual, Release 3.6.1.2828
The EMT potential is included in the ASE package in order to have a simple calculator that can be used for quick
demonstrations and tests.
Warning: If you want to do a real application using EMT, you should used the much more efficient implementation
in the ASAP calculator.
class emt.EMT
Right now, the only supported elements are: H, C, N, O, Al, Ni, Cu, Pd, Ag, Pt and Au. The EMT parameters for
the metals are quite realistic for many purposes, whereas the H, C, N and O parameters are just for fun!
Jacapo - ASE python interface for Dacapo
Introduction
Jacapo is an ASE interface for Dacapo and fully compatible with ASE. It replaces the old Dacapo interface using
Numeric python and ASE2. The code was originally developed by John Kitchin and detailed documentation as
well as many examples are available online:
http://gilgamesh.cheme.cmu.edu/doc/software/jacapo/index.html
Jacapo is included as an optional calculator in ASE and small differences to the above documentation may occur.
Jacapo Calculator
The Jacapo calculator is automatically installed with ase and can be imported using:
from ase.calculators.jacapo import *
class jacapo.Jacapo
Here is a list of available keywords to initialize the calculator:
keyword type description
nc str Output NetCDF file, or input file if nc already exists.
outnc str Output file. By default equal to nc.
atoms object ase atoms object
pw float Planewave cutoff in eV
dw float Density cutoff in eV
xc str Exchange-correlation functional. One of
[’PZ’,’VWN’,’PW91’,’PBE’,’RPBE’,’revPBE’]
nbands int Number of bands
ft float Fermi temperature
kpts list K-point grid, e.g. kpts = (2,2,1)
spinpol boolean Turn on/off spin-polarization
fixmagmom str Magnetic moment of the unit cell
symmetry boolean Turn on/off symmetry reduction
stress boolean Turn on/off stress calculation
dipole boolean Turn on/off dipole correction
stay_alive boolean Turn on/off stay alive
debug int Set debug level (0=off, 10=extreme)
deletenc boolean If the nc file exists, delete it (to ensure a fresh run). Default is False.
7.14. Calculators 111