Interstellar ice analogs: band strengths of H2O, CO2, CH3OH, and NH3 in the far-infrared region

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Table 2

Details of the calculations carried out for the ices studied in this work.

Method	Functional, basis	Energy tolerance	Stress tolerance	Force tolerance	Atom displacement tolerance
		(eV/atom)	(GPa)	(eV/A)	(A)


CASTEP	GGA PBE^a, plw^b	5.0 × 10^-6	0.02	0.01	0.0005
SIESTA	VDW^c, opt^d	4.2 × 10^-6	0.1	0.0005	0.05

Notes.

^(a)

GGA stands for Generalized Gradient Approximation, and PBE for Perdew-Burke-Ernzerhof functionals, see Perdew et al. (1996).

^(b)

CASTEP uses plane wave basis sets.

^(c)

Van der Waals adapted functionals, see Dion et al. (2004).

^(d)

Specifically optimized basis set, see Fernández-Serra & Artacho (2004).

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