AntiPhase Boundary 3.48, by Ruoshi Sun and Axel van de Walle
Automating impurity-enhanced antiphase boundary energy calculations from ab initio Monte Carlo,
Calphad 53, 20 (2016)
File options:
-l=[string] Input file: lattice (Default: lat.in)
-s=[string] : structure (Default: str.out)
-o=[string] Output file: APB structure (Default: str_apb.out)
-og=[string] : energies (Default: gamma_apb.out)
APB options:
-f Generate APB structure file and exit; do not compute APB energy (Default: Off)
-sx=[real] APB slip vector: x-component (Default: 0)
-sy=[real] : y-component (Default: 0)
-sz=[real] : z-component (Default: 0)
Monte Carlo options:
-mc Run Monte Carlo (Default: Off)
-eq=[int] Number of: equilibration passes (Default: -1)
-n=[int] : averaging passes (Default: -1)
-T=[real] Temperature (Default: 0)
Other options:
-d Use all default values (Default: Off)
-h Display more help (Default: Off)
avdw@alum.mit.edu Wed, Dec 6, 2023 12:55:16 PM