lammps/tools/spin/interpolate_gneb
Eisuke Kawashima 649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
..
README Fix typo 2020-03-14 13:57:48 +09:00
interpolate.c no need for libm or GSL to compile the interpolate code 2019-04-27 17:50:12 -04:00
neb_init.dat Commit JT 042519 2019-04-25 09:18:33 -06:00

README

Interpolate.x tries to perform a cubic polynomial interpolation
of the MEP.  

Compile the program with:
gcc interpolate.c -o interpolate.x

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 program 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.