组别 | 交换关联泛函 | 动能截断 | K空间取样 | 赝势 | 总能量 |
1 | LDA | 280 eV | 1 * 1 * 1, 1 | USP | −145.3495 eV |
2 | LDA | 680 eV | 1 * 1 * 1, 1 | NCP | −145.2731 eV |
3 | GGA-PBE | 280 eV | 1 * 1 * 1, 1 | USP | −145.7861 eV |
4 | GGA-PBE | 680 eV | 1 * 1 * 1, 1 | NCP | −145.7210 eV |