Post date: Jan 30, 2018 8:03:10 AM
Version 5.0 of the General Utility Lattice Program (GULP) has support for creating ShengBTE inputs. Specifically, the program can create CONTROL, FORCE_CONSTANTS_2ND and FORCE_CONSTANTS_3RD files for thermal conductivity calculations based on semiempirical potentials. GULP can be downloaded from:
http://gulp.curtin.edu.au/gulp/
under the terms of its own license. Please note that the ShengBTE team is not affiliated with GULP.
In order to case GULP to generate ShengBTE files, use the "output shengbte" keywords as specified in the manual:
https://nanochemistry.curtin.edu.au/gulp/help/gulp5.0_manual.pdf