Zhanghao Zhouyin

Hello, thanks for your help, but I noticed that here dfdy somehow is related to V, since variables V in xitorch is used to calculated the dfdy, as realized in...

> Hello， I've recently encountered a similar problem too, where I want to use functorch to compute gradient pass a customised torch.autograd.Function. But in my case, all operations in this...

Hi, from my current observation, this is most likely due to a mismatch in model basis file and the true basis of your DFT computation. In your parsed dataset, the...

Hi, thanks. For the document about parameter settings of E3 mode, please see: 1. https://deeptb.readthedocs.io/en/latest/quick_start/input.html# 2. https://deeptb.readthedocs.io/en/latest/advanced/e3tb/advanced_input.html Here is an example: https://deeptb.readthedocs.io/en/latest/quick_start/hands_on/e3tb_hands_on.html Indeed, the document does not cover all details...

> Thank you for patiently forwarding these links; I have learned them all. > > I have a new question regarding the SK model: if I want to train a...

Meanwhile, since r_max can be a dict, you can choose a supported cutoff for each atom. Just keep in mind that (cutoff of A + cutoff of B) / 2...

> ### Describe the bug > Hi, developers. Thank you very much for your previous responses and help to the questions I raised. I’m opening a new issue here because...

1. The LMDB dataset support. After refactoring the AtomicData option in info.json, the reading of the LMDB dataset will also be affected, but the change has not been made. 2....

Hi, thanks for your usage. "ref_band" in e3 mode is indeed possible. When parsing the data, the dftio will also give a eigenvalues.npy, which can then be used as the...

Hi, this is the problem on our side. The dftio does not support reading the nscf result. Indeed, if you copy the BANDS_1.dat to the scf folder, it can read...