HTZhao

Sorry, I was wrong about the version. There are two different problems: The first is wrong output of Sk, it occurs after version 3.5.1 in tddft calculation. According to my...

> > Sorry, I was wrong about the version. There are two different problems: The first is wrong output of Sk, it occurs after version 3.5.1 in tddft calculation. According...

[example.zip](https://github.com/user-attachments/files/18151115/example.zip) Here is an example of the interruption. Using a 4-process, 4-thread simulation, a severe memory leak in some processes happens at a random step (around step 2000).

I used a vacuum layer significantly larger than the orbital cutoff radius, which should effectively prevent any interactions between atoms in neighboring unit cells.

I noticed this problem quite early, but at that time it was secondary to ensuring the correctness of the code. The main cause of this problem is that the Interface...

One possible reason is that you used a system that is too small. The paper you mentioned used an 8-atom cubic conventional cell with a 16×16×16 k-point mesh. But your...

I think I see the problem. It's a known issue with the workflow — the propagation doesn't really start until the second step. So if you apply the electric field...

The vector potential and current output are all in atomic units. But the current shown in the paper is not as large as $$1$$ a.u. — if you check Fig....

Finally, if you want to get the same order of magnitude as in the paper, you also need to divide by the volume of the system, which is around $$1000...