| Selected Function | Metal (Y/N) | Spin Polariz’n (Y/N) | Band Gap (eV) | Parameter Optimiz’n (Y/N) | Calculated Parameters [Å] | |||
| B-Bout | δB | a | δa | |||||
| LDA-CA-PZ | Yes | No | 0 | Yes | 1.6465 | 0.0295 | 4.0811 | 0.0703 |
| LDA-CA-PZ | No | No | 0 | Yes | 1.6453 | 0.0307 | 4.0783 | 0.0731 |
| LDA-CA-PZ | No | Yes | 0 | Yes | 1.6452 | 0.0308 | 4.078 | 0.0734 |
| LDA-CA-PZ | No | No | 0.048 | No cell | 1.6829 | −0.0069 | 4.1514 | 0.0000 |
| LDA-CA-PZ | No | Yes | 0.048 | No cell | 1.6829 | −0.0069 | 4.1514 | 0.0000 |
| LDA-CA-PZ | No | No | 0.016 | No at all | 1.6760 | 0.0000 | 4.1514 | 0.0000 |
| LDA-CA-PZ | No | Yes | 0.016 | No at all | 1.6760 | 0.0000 | 4.1514 | 0.0000 |
| GGA-PBE | Yes | No | 0.043 | Yes | 1.6749 | 0.0011 | 4.1469 | 0.0045 |
| GGA-PBE | No | No | 0.043 | Yes | 1.6730 | 0.0030 | 4.1459 | 0.0055 |
| GGA-PBE | No | Yes | 0.048 | Yes | 1.6730 | 0.0030 | 4.1459 | 0.0055 |
| GGA-PBE | No | No | 0.043 | No cell | 1.6756 | 0.0004 | 4.1514 | 0.0000 |
| GGA-PBE | No | Yes | 0.041 | No cell | 1.6759 | 0.0001 | 4.1514 | 0.0000 |
| GGA-PBE | No | No | 0.039 | No at all | 1.6760 | 0.0000 | 4.1514 | 0.0000 |
| GGA-PBE | No | Yes | 0.039 | No at all | 1.6760 | 0.0000 | 4.1514 | 0.0000 |
| sX-LDA-CAPZ | No | No | 0.077 | Yes | 1.6637 | 0.0123 | 4.1184 | 0.0330 |
| sX-LDA-CAPZ | No | Yes | 0.078 | Yes | 1.6635 | 0.0125 | 4.1184 | 0.0330 |
| sX-LDA-CAPZ | No | No | 0.149 | No cell | 1.6803 | −0.0043 | 4.1514 | 0.0000 |
| sX-LDA-CAPZ | No | Yes | 0.149 | No cell | 1.6803 | −0.0043 | 4.1514 | 0.0000 |
| sX-LDA-CAPZ | No | No | 0.107 | No at all | 1.6760 | 0.0000 | 4.1514 | 0.0000 |
| sX-LDA-CAPZ | No | Yes | 0.107 | No at all | 1.6760 | 0.0000 | 4.1514 | 0.0000 |
| HSE06 | No | No | 0.196 | Yes | 1.6381 | 0.0379 | 4.0632 | 0.0882 |
| HSE06-01 | No | Yes | 0.274 | Yes | 1.6414 | 0.0346 | 4.0735 | 0.0779 |
| HSE06-02 | No | Yes | 0.266 | Yes | 1.6409 | 0.0351 | 4.0737 | 0.0777 |
| HSE06 | No | No | 0.394 | No cell | 1.6833 | −0.0073 | 4.1514 | 0.0000 |
| HSE06 | No | Yes | 0.476 | No cell | 1.6842 | −0.0082 | 4.1514 | 0.0000 |
| HSE06 | No | No | 0.324 | No at all | 1.6760 | 0.0000 | 4.1514 | 0.0000 |
| HSE06 | No | Yes | 0.394 | No at all | 1.6760 | 0.0000 | 4.1514 | 0.0000 |
| B3LYP* | No | No | 0.871 | No cell | 1.6807 | −0.0047 | 4.1514 | 0.0000 |
| B3LYP* | No | Yes | 0.827 | No cell | 1.6806 | −0.0046 | 4.1514 | 0.0000 |
| B3LYP* | No | No | 0.827 | No at all | 1.6760 | 0.0000 | 4.1514 | 0.0000 |
| B3LYP* | No | Yes | 0.871 | No at all | 1.6760 | 0.0000 | 4.1514 | 0.0000 |