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ensemble-run.pl
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script
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A perl script to run the test.
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MEAMPOT.Si
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potential
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Contains the parameters for MEAM Si
potential.
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Vac64.B.xml
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particleset
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Contains an input configuration of a
vacancy in a 64-atom silicon.
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static.xml
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ohmmsapp
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A main xml file to perform a static
calculation. The force evaluation is
optional and is set by
parameter/@name="force".
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evn.xml
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ohmmsapp
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A main xml file to perform constant energy,
volume and number simulation.
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tvn.xml
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ohmmsapp
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A main xml file to perform constant
temperature, volume and number simulation.
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cgmin.xml
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ohmmsapp
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A main xml file to perform
Conjugate-Gradient energy minimization.
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sdmin.xml
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ohmmsapp
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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.
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