lyf-ustc

spin contamination

4

Unrestricted quantum chemical calculations lead to spin symmetry breaking, resulting in spin contamination. The restricted open- shell Kohn- Sham (ROKS) approach is an alternative to describe the open- shell singlet...

find symmetry for magnetic calculation

1

### Describe the bug When I repeated the PLY-polymers example in the [article,](https://www.science.org/doi/10.1126/sciadv.adq7954). it was discovered that ABACUS could not find symmetry(C_1), causing the calculation to terminate automatically. And VASP...

Ferromagnetic or Antiferromagnetic Hamiltonian

4

Hello,I found that in the examples given, it was mentioned that spin degrees of freedom can be introduced through field energy in matrix form, but I did not understand how...