Fit Stiffness VS Length transferable force constants 3.48, by Axel van de Walle
-f Fit force constants (otherwise, generate pertubations) (Default: Off)
-l=[string] Input file defining the lattice (default: lat.in)
-dn=[string] Input file listing the directories containing the structures used to calculate force
constants (default: strname.in)
-er=[real] Minimum distance between displaced atoms (Default: 0)
-dr=[real] Displacement of the perturbed atom (default: 0.2)
-ms=[real] Strain of the maximum volume sampled (default: 0.01)
-ns=[int] Number of volume sample (default: 2)
-op=[int] Order of the polynomial used to fit stiffness vs length (Default: 1)
-dd Use direction-dependent force constants (Default: Off)
-pc=[int] Maximum power of composition used in fit (default: no composition dependence)
-msl=[real] Maximum spring length (Default: Off)
-sf=[string] Extra strain file (Default: )
-eqt=[real] Tolerance for excluding force constants in plots. (Default: 2)
-sig=[int] Number of significant digits printed (default: 5)
-z=[real] Tolerance for finding symmetry operations (default: 1e-3)
-ncs No check for singular matrix in fit (Default: Off)
-od Use older 1-level only directory tree (Default: Off)
-h Display more help (Default: Off)
avdw@alum.mit.edu Wed, Dec 6, 2023 12:55:16 PM