ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
source (optional): If specified, a callable object returning the data to be written. If not specified it is
instead assumed that the atoms contains the data as an array of the same name.
once (optional): If specified and True, the data will only be written to the first frame.
write(atoms=None)
Write the atoms to the file.
7.25.3 See also
If the atoms argument is not given, the atoms object specified when creating the trajectory object is
used.
The function ase.io.write() can write a single Atoms object to a Trajectory file.
The function ase.io.read() can read an Atoms object from a Trajectory file, per default it reads the last one.
7.26 Utillity functions and classes
7.26.1 Equation of state
The EquationOfState class can be used to find equilibrium volume, energy, and bulk modulus for solids:
class ase.utils.eos.EquationOfState(volumes, energies, eos=’sjeos’)
Fit equation of state for bulk systems.
The following equation is used:
sjeos (default)
A third order inverse polynomial fit 10.1103/PhysRevB.67.026103
2 3 -1/3
E(V) = c + c t + c t + c t , t = V
0 1 2 3
taylor
A third order Taylor series expansion about the minimum volume
murnaghan
PRB 28, 5480 (1983)
birch
Intermetallic compounds: Principles and Practice,
Vol I: Principles. pages 195-210
birchmurnaghan
PRB 70, 224107
pouriertarantola
PRB 70, 224107
vinet
PRB 70, 224107
antonschmidt
Intermetallics 11, 23-32 (2003)
p3
A third order polynomial fit
172 Chapter 7. Documentation for modules in ASE