pwtools.eos.ElkEOSFit.fit

ElkEOSFit.fit(*args, **kwargs)

Fit E-V data (self.energy, self.volume).

After calling fit(), these attrs are available:

self.ev : 2d array (N,2) [volume [Ang^3], energy E(V) [eV] ]

self.pv : 2d array (N,2) [volume [Ang^3], pressure P(V) [GPa]]

self.bv : 2d array (N,2) [volume [Ang^3], bulk modulus B(V) [GPa]]

self.spl_ev : Spline thru E(V)

self.spl_pv : Spline thru P(V)

self.spl_bv : Spline thru B(V)