Peng Xingliang

The stress of PW SOC is wrong

1

### Describe the bug I have do the finite difference test on Fe2 with noncollinear and SOC, and the deviation between analytical value and finite difference value is large, and...

The deviation between finite difference and analysis is large for LCAO stress

2

### Describe the Testing Issue I have done the finite difference (FD) test of stress for NiMnTi with LCAO. The step of cell deform is 0.0001. The deviation between FD...

unreasonable potential energy surface of NiMnTi by LCAO

1

### Describe the bug I try to do the finite difference force test on NiMnTi with nspin=4 noncollinear, and the position of Ni is moved along X axis with 0.01...