forked from lijiext/lammps
7c3f619e13
- moved examples/SPIN/gneb/interpolate/ toward tools/spin/interpolate/gneb - added gneb in the command files in doc/src - modified the error messages in neb_spin.h/cpp |
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README | ||
interpolate.c | ||
neb_init.dat |
README
Interpolate.x tries to perform a cubic polynomial interpolation of the MEP. Compile the program with: gcc interpolate.c -o interpolate.x -lm -lgsl and then run it as: ./interpolate.x Enter N-1 (with N the number of replica). The program reads the "neb_init.dat", in which you need to replace the current values by your GNEB outputs. Each line corresponds to a replica, and has to respectively contain: Reac. coords /tab/ pot. energy /tab/ fm dot tangent /tab/ geodesic dist to next replica All those information can be provided by the verbose output of a neb/spin calculation The progam outputs the interpolation result, and the interpolated MEP in "interpolation_result.dat". This code is a courtesy of Aleksei Ivanov, University of Iceland. For more explanation about this calculation, see Appendix D of the following reference: Bessarab, P. F., Uzdin, V. M., & Jónsson, H. (2015). Computer Physics Communications, 196, 335-347.