sgyang

Manually stop the calculation and output the results, such as STOPCAR of VASP.

1

### Background It is usually difficult to converge when calculating large systems, but people do not want to give up this calculation result, hoping that ABACUS will end normally and...

Band decomposed charge densities of any K point

5

### Background At present, it seems that ABACUS can only calculate the partial (band decomposed) charge density for $\Gamma$ point according to parameter `calculation = get_pchg`. ### Describe the solution...

How to get started with HopTB?

5

Dear Developers, I am trying to get a band structure using HopTB, and I already have Hamiltonian from DeepH. I would also like to be able to use other calculated...

ABACUS 3.6.3 can not ouput LCAO wave functions when "out_wfc_lcao = 1"

4

### Describe the bug When runing ABACUS with SCF and NSCF, ABACUS 3.6.3 can not ouput LCAO wave functions when "out_wfc_lcao = 1". ### Expected behavior _No response_ ### To...

The LCAO Hamiltonian of ABACUS should be read for NSCF calculations or other specific properties calculations

3

### Background Nowadays, people can directly obtain the Hamiltonian of a system by machine learning, thus bypassing the time-consuming self-consistent process, such as **DeepH**. However, there is currently a lack...

The matrix dimension is very large, resulting in an attempt to allocate a very large array resulting in low memory. It is recommended to process data in chunks: Developers can...