Yudi Yang

Convergence Problem

13

### Details This calculation is really important for me, I tried different ways but still could not converge. Can anyone help me to check my INPUT? [dft.zip](https://github.com/deepmodeling/abacus-develop/files/15160531/dft.zip) ### Have you...

### Details  This part, says that P is along the c axis in the x, y, z cartesian coordinates. It's not clear and I misunderstood it means R1 represents...

ABACUS HSE is much slower than QE (Useful information about how to use LibRI with ABACUS)

13

### Details The same structure and same accuracy input, this is the time that qe spent:  This is ABACUS with exx_separate_loop = 0, if I comment this line, the...

Large memory required

3

### Details  I just want to know how much memory is required for my task. I applied for 3400G memory but still oom. My calculation is using PBE functional,...

Large memory required for NSCF calculations

4

### Details When I do large-scale band calculation, it reports oom. Please help me to set reasonable settings. The number of atoms is 2400+. The transcript is:  ### Task...