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