Issues

• [Inference] PosDefException: matrix is not positive definite during band structure calculation (Cholesky factorization failed)

  mzjb/DeepH-pack#97 · Filter by author alagappandaniyal555-commits opened on Apr 23, 2026

• Linker Errors Compiling OpenMX (Full and Overlap-Only) on Jetstream & macOS

  mzjb/DeepH-pack#96 · Filter by author ebarati opened on Jul 24, 2025
  1

• Why does "kill" always happen when preprocessing but no error is raised?

  mzjb/DeepH-pack#95 · Filter by author wplf opened on May 25, 2025

• 后续处理

  mzjb/DeepH-pack#94 · Filter by author lesilel opened on May 23, 2025

• the parameters in default.ini

  mzjb/DeepH-pack#92 · Filter by author Dengsongquanch opened on Mar 12, 2025

• How can i get the mean absolute errors (MAEs) in units of meV of DFT Hamiltonian matrix elements

  mzjb/DeepH-pack#91 · Filter by author xiaowangfeng opened on Feb 25, 2025

• Questions about band.json parameter settings

  mzjb/DeepH-pack#89 · Filter by author Dengsongquanch opened on Feb 12, 2025
  1

• Does the current version of DeePH support the computation of general models?

  mzjb/DeepH-pack#88 · Filter by author cailrain opened on Feb 9, 2025
  1

• deepH安装依赖环境问题

  mzjb/DeepH-pack#87 · Filter by author ZFXDO opened on Jan 21, 2025

• slow sparse matrix calculations

  mzjb/DeepH-pack#85 · Filter by author StudenT115 opened on Jan 10, 2025

• Questions about orbital.

  mzjb/DeepH-pack#84 · Filter by author dongsh0320 opened on Jan 2, 2025
  6

• questions about the graphene dataset

  mzjb/DeepH-pack#83 · Filter by author Dengsongquanch opened on Dec 24, 2024
  1

• propagate() got an unexpected keyword argument 'distance'

  mzjb/DeepH-pack#82 · Filter by author Dengsongquanch opened on Nov 8, 2024
  4

• error: cuda out of memory. when training a YIG model

  mzjb/DeepH-pack#79 · Filter by author Lonya0 opened on Sep 8, 2024
  1

• ArrayMemoryError: Unable to allocate 6.03 TiB for an array with shape (910224, 910224) and data type float64

  mzjb/DeepH-pack#77 · Filter by author sgyang345 opened on Jul 8, 2024

• requirement for training on GPU

  mzjb/DeepH-pack#75 · Filter by author thedemogorgeous opened on Jun 11, 2024

• Interfacing with Abacus: assert "atom" in f.readline()

  mzjb/DeepH-pack#72 · Filter by author Ed4everU opened on May 12, 2024

• when is the code of the deepH-2 coming out

  mzjb/DeepH-pack#70 · Filter by author xiaowangfeng opened on May 6, 2024
  2

• how to plot the result of the dft

  mzjb/DeepH-pack#69 · Filter by author xiaowangfeng opened on Apr 20, 2024

• why i trained 100 data ,the train loss is 0

  mzjb/DeepH-pack#68 · Filter by author xiaowangfeng opened on Apr 9, 2024

• I get a problem with loss=0 in 3_train progess

  mzjb/DeepH-pack#67 · Filter by author poetry236428 opened on Apr 9, 2024
  3

• how to get fermi energy

  mzjb/DeepH-pack#66 · Filter by author zhanghongfei12 opened on Apr 5, 2024
  1

• I have a problem when i inference hamiton

  mzjb/DeepH-pack#65 · Filter by author zhanghongfei12 opened on Apr 1, 2024
  9

• how much time do we need in 1_DFT_calculation

  mzjb/DeepH-pack#64 · Filter by author xiaowangfeng opened on Mar 29, 2024
  1

• failure when i run the process

  mzjb/DeepH-pack#63 · Filter by author xiaowangfeng opened on Mar 27, 2024
  5