Yuan Weizhe

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icon company Harbin Institute of Technology

Results 3 comments of Yuan Weizhe

Using Phoebe to calculate band structure is inconsistent with phonopy

Hi Jenny -- Thanks for testing this issue. Yes, when I use the Phonopy force constants, I am also supplying a BORN file to Phoebe using the phonopyBORNFileName. Yuan Weizhe ***@***.***  ...

Using Phoebe to calculate band structure is inconsistent with phonopy

I try to make -j 2 phoebe, but with error below: CMake Error at lib/CMakeLists.txt:2 (add_subdirectory):   The source directory     /home/user/phoebe/lib/kokkos-kernels   does not contain a CMakeLists.txt file. Call...

adding charges to NEP

The current nep_charge utilizes an isotropic scalar charge, whereas adopting a tensor charge might offer a more accurate description of Coulomb interactions in anisotropic materials.