forked from lijiext/lammps
32 lines
937 B
Plaintext
32 lines
937 B
Plaintext
Interpolate.x tries to perform a cubic polynomial interpolation
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of the MEP.
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Compile the program with:
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gcc interpolate.c -o interpolate.x
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and then run it as:
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./interpolate.x
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Enter N-1 (with N the number of replica).
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The program reads the "neb_init.dat", in which you need to
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replace the current values by your GNEB outputs.
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Each line corresponds to a replica, and has to respectively
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contain:
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Reac. coords /tab/ pot. energy /tab/ fm dot tangent /tab/
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geodesic dist to next replica
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All those information can be provided by the verbose output of
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a neb/spin calculation
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The program outputs the interpolation result, and the
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interpolated MEP in "interpolation_result.dat".
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This code is a courtesy of Aleksei Ivanov, University of
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Iceland.
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For more explanation about this calculation, see Appendix D
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of the following reference:
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Bessarab, P. F., Uzdin, V. M., & Jónsson, H. (2015).
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Computer Physics Communications, 196, 335-347.
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