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svsl

Vibrational free energy calculator using the Stiffness VS Length method 2.81, by Axel van de Walle
  -l=[string] Input file defining the lattice (defaults: lat.in, ../lat.in, str.out)
 -us=[string] Input file defining the unrelaxed structure (default: str.out)
 -rs=[string] Input file defining the   relaxed structure (default: str_relax.out)
 -sp=[string] Input file defining the springs (default: slspring.out)
  -m=[string] Input file defining the atomic masses (default: ${atatdir}/data/masses.in)
  -b=[real]   Bulk modulus
 -bf=[string] Bulk modulus file
 -ms=[real]   Maximum stretching of the lattice parameter (default: 0.05)
 -ns=[int]    Number of lattice parameter stretching step (default: 1 => harmonic approximation)
 -T0=[real]   Minimum temperature (default: 0) 
 -T1=[real]   Maximum temperature (default: 2000)
 -dT=[real]   Temperature step (default: 100)
 -kp=[real]   Number of k-points per reciprocal atom (default: 1000)
 -sx=[real]   k-point shift (along 1st recip lat. vect.)
 -sy=[real]   k-point shift (along 2nd recip lat. vect.)
 -sz=[real]   k-point shift (along 3rd recip lat. vect.)
 -hp=[real]   Planck's constant (default in (eV s))
 -kb=[real]   Boltzman's constant (default in eV/K)
-cfk=[real]   Conversion factor for force constants into energy/dist^2 (default: converts eV/A^2 into J/m^2)
 -mu=[real]   Mass units (default: converts a.u. mass into kg)
 -rl=[real]   Robust Length algorithm parameter for soft modes (beta)
 -pa          Output free energy per atom instead of per unit cell
 -sc=[real]   Correction factor if spectator ion are present (default: 1)
 -fn          Force continuation of calculations even if unstable
 -df=[string] Phonon dispersion curve calculation input file.
 -sf=[string] Extra strain file
-msl=[real]   Maximum spring length
-sig=[int]    Number of significant digits to print in output files
 -up=[string] User-specified Potential Plug-in (optional)
  -d          Use all default values
  -h          Display more help


avdw@alum.mit.edu Mon Jun 22 11:08:18 CDT 2009