MgO - SAINT

Compound Formula

MgO

Name

MgO

# Atoms

Stoichiometry

Unit Cell

Space Group

225 (F m -3 m)

Energy (eV)

Energy Method

k-points

Status

Published

ID

5d25c368c9eac6000cb12c3e

Data Modified

19/08/2020 10:09:40

Metadata Modified

25/11/2020 13:53:34

More Actions

Compound Formula	Miller Index	# Layers	Status	Energy (eV)	Energy Method	# Grids	# Atoms
MgO	(100)	0, 3	Published	-403550.44	Crystal - PBE (Tight)	4	108
MgO	(100)	3, 3	Published			0	216
MgO	(100)	3, 0	Published			0	6
MgO	(100)	3, 0	Published			0	6
MgO	(100)	0, 3	Best Calculated	-179355.806333	Crystal - PBE (Tight)	0	48

Status	Energy (eV)	Energy Method	k-points
Calculated	-7473.989019	Crystal - PBE + Dispersion (Tight)	[3, 3, 3]
Calculated	-7399.88114	Crystal - B3LYP (Light)	[3, 3, 3]
Calculated	-7400.964692	Crystal - B3LYP + Dispersion (Light)	[3, 3, 3]
Calculated	-7474.072092	Crystal - PBE + Dispersion (Tight)	[4, 4, 4]
Calculated	-7378.133658	Crystal - PBE (Light)	[4, 4, 4]
Calculated	-7399.926223	Crystal - B3LYP (Light)	[4, 4, 4]
Calculated	-7496.77267	Crystal - B3LYP + Dispersion (Tight)	[4, 4, 4]
Calculated	-7401.009776	Crystal - B3LYP + Dispersion (Light)	[4, 4, 4]
Calculated	-7474.083262	Crystal - PBE + Dispersion (Tight)	[5, 5, 5]
Calculated	-7378.152705	Crystal - PBE (Light)	[5, 5, 5]
Calculated	-7399.94064	Crystal - B3LYP (Light)	[5, 5, 5]
Calculated	-7496.783056	Crystal - B3LYP + Dispersion (Tight)	[5, 5, 5]
Calculated	-7401.024193	Crystal - B3LYP + Dispersion (Light)	[5, 5, 5]
Best Calculated	-7474.085067	Crystal - PBE + Dispersion (Tight)	[6, 6, 6]
Best Calculated	-7378.156533	Crystal - PBE (Light)	[6, 6, 6]
Best Calculated	-7399.943251	Crystal - B3LYP (Light)	[6, 6, 6]
Best Calculated	-7496.784228	Crystal - B3LYP + Dispersion (Tight)	[6, 6, 6]
Best Calculated	-7401.026803	Crystal - B3LYP + Dispersion (Light)	[6, 6, 6]
Calculated	-7473.586241	Crystal - PBE (Tight)	[7, 7, 7]
Best Calculated	-7473.586308	Crystal - PBE (Tight)	[8, 8, 8]