Mohan Chen

### Background Currently, the pw code evaluates the non-local pseudopotential terms in G space, it would be more efficient (maybe only on CPU) to implement this feature on GPU. ###...

### Describe the Code Quality Issue the delete of start_magnetization in deconstructor may cause segmentation fault.

Remove GlobalC::dftu

Open-Source DFT Software ABACUS Version 3.11 to Launch Soon – Developers Wanted to Co-Build Interface Ecosystem

2

### Background For ab initio software, its core capabilities rely not only on the underlying base for solving the Kohn-Sham equations but also on preprocessing and postprocessing software, which are...

### Describe the Code Quality Issue To summarize: Remove the INPUTs, delete winput.h and winput.cpp, merge the parameters into INPUT, then add integration tests, and remind to revise the Chinese...

### Background It should be a common feature to call DPA3 by ABACUS. ### Describe the solution you'd like We should have clear instructions how to install ABACUS and DPA3...

Large memory used when SOC turns on

1

### Details The issue is on the title. [0relax.zip](https://github.com/user-attachments/files/21184864/0relax.zip) ### Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html - [x] Yes, I have read the FAQ part on online...

### Background Now we can output the wave functions in LCAO basis every few ionic steps, but this feature is not supported with PW basis. ### Describe the solution you'd...

### Describe the bug Example is in the directory: abacus-mc/examples/relax/pw_output Issue: Print out the wave functions twice in PW basis, which should be printed only once. ### Expected behavior _No...

### Details [Si-512-abacus-gpu-test.tar.gz](https://github.com/user-attachments/files/21196731/Si-512-abacus-gpu-test.tar.gz) The main bottleneck lies in the computing process of the CPU, as most of the computing time is consumed by CPU calculations, while the GPU operates for...