Commit 08b1728a authored by julient31's avatar julient31
Browse files

Commit JT 012919 

- commit tuesday evening, second day imp.
- dev. fix_neb_spin
parent fb30d2d0

examples/SPIN/gneb_bfo/README

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Run this example as:



mpirun -np 3 lmp_g++ -partition 3x1 -in in.tad



You should be able to use any number of replicas >= 3.

examples/SPIN/gneb_bfo/Si.sw

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# DATE: 2007-06-11 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Stillinger and Weber,  Phys Rev B, 31, 5262, (1985)

# Stillinger-Weber parameters for various elements and mixtures

# multiple entries can be added to this file, LAMMPS reads the ones it needs

# these entries are in LAMMPS "metal" units:

#   epsilon = eV; sigma = Angstroms

#   other quantities are unitless



# format of a single entry (one or more lines):

#   element 1, element 2, element 3, 

#   epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol



# Here are the original parameters in metal units, for Silicon from:

#

# Stillinger and Weber,  Phys. Rev. B, v. 31, p. 5262, (1985)

#



Si Si Si 2.1683  2.0951  1.80  21.0  1.20  -0.333333333333

         7.049556277  0.6022245584  4.0  0.0 0.0

examples/SPIN/gneb_bfo/final.hop1

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1

412 14.0 20.5 0

examples/SPIN/gneb_bfo/final.iron_spin

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32

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examples/SPIN/gneb_bfo/final.iron_spin_data

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LAMMPS data file via write_data, version 4 Jan 2019, timestep = 0



32 atoms

1 atom types



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0.0000000000000000e+00 1.1465999999999999e+01 ylo yhi

0.0000000000000000e+00 2.8664999999999998e+00 zlo zhi



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1 55.845



Atoms # spin



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