. 2023 Feb 9;19(4):1300–1309. doi: 10.1021/acs.jctc.2c01191

Table 3. Energies (eV) of the Lowest Conduction Bands of Diamond at High-Symmetry Points of the BZ Referred to the Valence Band Maximum, and Minimum Energy Gap E_g, Obtained Using the PBE Exchange-Correlation Functional and Various Values of the Parameter a and Plane Wave Energy Cutoff E_cut.

a	E_cut (kRy)	Γ	X	L	W	E_g
2	6	5.600	4.770	8.467	10.626	4.138
3	6	5.600	4.775	8.468	10.627	4.142
4	6	5.600	4.778	8.468	10.627	4.145
2	10	5.600	4.770	8.468	10.626	4.138
3	10	5.600	4.775	8.468	10.627	4.142
4	10	5.600	4.775	8.468	10.627	4.143

Table 3. Energies (eV) of the Lowest Conduction Bands of Diamond at High-Symmetry Points of the BZ Referred to the Valence Band Maximum, and Minimum Energy Gap Eg, Obtained Using the PBE Exchange-Correlation Functional and Various Values of the Parameter a and Plane Wave Energy Cutoff Ecut.