apb

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)


[email protected] Wed, Dec 6, 2023 12:55:16 PM