我用GGAU
几何优化结构scf不收敛，
我的POSCAR输入如下：请大家帮我看看
UO2
5.47
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
4 8
Cartesian
0.000000000  0.000000000  0.000000000
0.000000000  2.735000000  2.735000000
2.735000000  0.000000000  2.735000000
2.735000000  2.735000000  0.000000000
1.367500000  1.367500000  1.367500000
4.102500000  4.102500000  1.367500000
4.102500000  1.367500000  4.102500000
1.367500000  4.102500000  4.102500000
1.367500000  1.367500000  4.102500000
4.102500000  4.102500000  4.102500000
4.102500000  1.367500000  1.367500000
1.367500000  4.102500000  1.367500000

我用GGAU
几何优化结构scf不收敛，
我的POSCAR输入如下：请大家帮我看看
UO2
5.47
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
4 8
Cartesian
0.000000000  0.000000000  0.000000000
0.000000000  2.735000000  2.735000000
2.735000000  0.000000000  2.735000000
2.735000000  2.735000000  0.000000000
1.367500000  1.367500000  1.367500000
4.102500000  4.102500000  1.367500000
4.102500000  1.367500000  4.102500000
1.367500000  4.102500000  4.102500000
1.367500000  1.367500000  4.102500000
4.102500000  4.102500000  4.102500000
4.102500000  1.367500000  1.367500000
1.367500000  4.102500000  1.367500000