Electronic free energy calculator 3.48, by Axel van de Walle
-dos=[string] DOS input file name (default: dos.out)
-T0=[real] Minimum temperature (default: 0)
-T1=[real] Maximum temperature (default: 2000)
-dT=[real] Temperature step (default: 100)
-kb=[real] Boltzman's constant (default: in eV/K)
-pa Output free energy per atom instead of per unit cell (Default: Off)
-sc=[real] Correction factor if spectator ion are present (Default: 1)
-sd=[real] Smooth DOS with a Gaussian this width (Default: 0)
-nf Do not calculate free energy (Default: Off)
-sig=[int] Number of significant digits to print in output files (Default: 5)
-h Display more help (Default: Off)
-d Use all default values (Default: Off)
avdw@alum.mit.edu Wed, Dec 6, 2023 12:55:16 PM