. 2021 Mar 30;125(13):2770–2781. doi: 10.1021/acs.jpca.1c02326

Table 1. Optimized Unit Cell of the Bulk of Forsterite at Different Levels of Theory Along with the Experimental Values and the Elapsed Time Per SCF Cycle (E.T.^scf) Where Applicable.

methods	a (Å)	b (Å)	c (Å)	E.T.^scf (s)
PBE/DZP^a	4.80	10.28	6.01	23.068
PBE-D3/PW^b	4.77	10.25	6.01	41.993
DRSLL/DZP^a	4.83	10.34	6.04	27.318
PBE/PW⁷²	4.76	10.24	6.00
PBE/DZP⁷³	4.80	10.28	6.02
B3LYP/GTO⁴⁶	4.80	10.25	6.01
experiments⁶⁶	4.76	10.21	5.98
experiments⁷⁰	4.75	10.19	5.98

This work employing SIESTA.

This work employing VASP (see SI).

Table 1. Optimized Unit Cell of the Bulk of Forsterite at Different Levels of Theory Along with the Experimental Values and the Elapsed Time Per SCF Cycle (E.T.scf) Where Applicable.