kirk0830

icon company Beijing Artificial Intelligence for Science Institute icon location PhD in Industrial Catalysis. Seeking for new possibility of AI empowering first-principle simulation on heterogeneous catalysts and related dynamic processes

Results 21 issues of kirk0830

Bug: restart from charge density cannot work as expected with symmetry=0

### Describe the bug if restart from a converged charge density, the step of SCF should not be more than 1, otherwise there must be something wrong. What I find...

Bugs (Exclude input and output)