Selected Function | Metal (Y/N) | Spin Polar’n (Y/N) | SCF Minimizer (Occ: Y/N) | Optimize (Y/N) | Calculated Parameters [Å] | |||
B-Bout | δB | a | δa | |||||
LDA-CA-PZ | Yes | Yes | DM—Yes | Yes | 1.6022 | 0.0278 | 4.0334 | 0.0666 |
LDA-CA-PZ | Yes | Yes | AB—No | Yes | 1.6020 | 0.0280 | 4.0304 | 0.0696 |
LDA-CA-PZ | Yes | No | DM—Yes | Yes | 1.6022 | 0.0278 | 4.0307 | 0.0693 |
LDA-CA-PZ | No | No | DM—Yes | Yes | 1.6180 | 0.0120 | 4.0549 | 0.0451 |
LDA-CA-PZ | No | Yes | DM—Yes | Yes | 1.6210 | 0.0090 | 4.0571 | 0.0429 |
LDA-CA-PZ | No | Yes | AB—Yes | Yes | 1.6210 | 0.0090 | 4.0571 | 0.0429 |
LDA-CA-PZ | No | Yes | DM—No | Yes | 1.6023 | 0.0277 | 4.0334 | 0.0666 |
LDA-CA-PZ | No | Yes | AB—No | Yes | 1.6022 | 0.0278 | 4.0334 | 0.0666 |
LDA-CA-PZ | Yes | Yes | AB—Yes | No cell | 1.6424 | −0.0124 | 4.1000 | 0.0000 |
LDA-CA-PZ | Yes | No | AB—Yes | No cell | 1.6359 | −0.0059 | 4.1000 | 0.0000 |
LDA-CA-PZ | No | No | AB—Yes | No cell | 1.6401 | −0.0101 | 4.1000 | 0.0000 |
LDA-CA-PZ | No | Yes | AB—Yes | No cell | 1.6425 | −0.0125 | 4.1000 | 0.0000 |
LDA-CA-PZ | Yes | Yes | AB— No | No at all | 1.6302 | −0.0002 | 4.1000 | 0.0000 |
LDA-CA-PZ | Yes | No | AB—No | No at all | 1.6300 | 0.0000 | 4.1000 | 0.0000 |
LDA-CA-PZ | No | No | AB—Yes | No at all | 1.6300 | 0.0000 | 4.1000 | 0.0000 |
LDA-CA-PZ | No | Yes | AB—Yes | No at all | 1.6302 | −0.0002 | 4.1000 | 0.0000 |
GGA-PBE | Yes | No | DM—Yes | Yes | 1.6151 | 0.0149 | 4.0634 | 0.0366 |
GGA-PBE | No | No | DM—Yes | Yes | 1.6302 | −0.0002 | 4.0871 | 0.0129 |
GGA-PBE | No | Yes | DM—Yes | Yes | 1.6359 | −0.0059 | 4.0923 | 0.0077 |
LDA + U-CA-PZ | No | Yes | DM—Yes | Yes | 1.6307 | −0.0007 | 4.0756 | 0.0244 |
LDA + U-CA-PZ | Yes | Yes | DM—Yes | Yes | 1.6068 | 0.0232 | 4.0392 | 0.0608 |
LDA + U GGA-PBE | No | Yes | DM—Yes | Yes | 1.6484 | −0.0184 | 4.1157 | -0.0157 |
LDA + U GGA-PBE | No | Yes | DM—No | Yes | 1.6204 | 0.0096 | 4.0793 | 0.0207 |
LDA + U GGA-PBE | Yes | Yes | AB—No | Yes | 1.6280 | 0.0020 | 4.0870 | 0.0130 |
LDA + U GGA-PBE | No | Yes | AB—No | Yes | 1.6204 | 0.0096 | 4.0794 | 0.0206 |
HF-LDA-CA-PZ | No | No | AB—Yes | No cell | 1.6559 | −0.0259 | 4.1000 | 0.0000 |
HF-LDA-CA-PZ | No | Yes | AB—Yes | No cell | 1.6566 | −0.0266 | 4.1000 | 0.0000 |
sX-LDA-CA-PZ | No | No | AB—Yes | Yes | 1.6291 | 0.0009 | 4.0791 | 0.0209 |
sX-LDA-CA-PZ | No | Yes | AB—Yes | Yes | 1.6352 | −0.0052 | 4.0845 | 0.0155 |
B3LYP* | No | No | AB—Yes | No cell | 1.6404 | −0.0104 | 4.1000 | 0.0000 |
B3LYP* | No | Yes | AB—Yes | No cell | 1.6446 | −0.0146 | 4.1000 | 0.0000 |
B3LYP* | No | No | AB—Yes | No at all | 1.6302 | −0.0002 | 4.1000 | 0.0000 |
HSE06 | No | No | AB—Yes | Yes | 1.6215 | 0.0085 | 4.0569 | 0.0431 |
HSE06 | No | Yes | AB—Yes | Yes | 1.6360 | −0.0060 | 4.0830 | 0.0170 |