| ensemble-run.pl |
script |
A perl script to run the test.
|
| MEAMPOT.Si |
potential |
Contains the parameters for MEAM Si
potential.
|
| Vac64.B.xml |
particleset |
Contains an input configuration of a vacancy
in a 64-atom silicon.
|
| evn.xml |
ohmmsapp |
A main xml file to perform constant energy,
volume and number simulation.
|
| tvn.xml |
ohmmsapp |
A main xml file to perform constant
temperature, volume and number simulation.
|
| cgmin.xml |
ohmmsapp |
A main xml file to perform
Conjugate-Gradient energy minimization.
|
| sdmin.xml |
ohmmsapp |
A main xml file to perform Steepest-descent
energy minimization. It uses a Verlet algorithm
with a damping(friction) parameter. For a
configuration too far from a local minimum,
cgmin can fail to find the local minimum. sdmin
can be used to before cgmin to move the
configuration closer to a minimum. A positive fricition has to be
provided. Otherwise, the sdmin is equivalent to
a constant energy simulation using a Verlet
algorithm.
|
