forked from lijiext/lammps
12 lines
621 B
Plaintext
12 lines
621 B
Plaintext
NOTE: most of these examples are provided to demonstrate the
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functionality of pEFF, i.e. as illustrative examples, and should not
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be used w/out including the proper equilibration procedures, or data
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files with unit cell sizes appropriate for minimum image calculations.
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Also, most of the electron masses are set to 1, instead of the true
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electron mass in amu. If the electron mass is set to the true value,
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the recommended integration time step should be 0.0001 (i.e. need to
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change it with the "timestep 0.0001" command)
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For more details, please contact the author at
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Andres Jaramillo-Botero, ajaramil@wag.caltech.edu
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