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**Good afternoon,
I recently asked about utilizing denchar for my calculations. Nick mentioned that it could be possible to do denchar calculations using sisl and I would like to test it to calculate…
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Hi all,
I want to choose a list for k points and convert them with tocartesian but I don't know how. Could anyone please help me?
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First of all, I really appreciated to make this super nice program. It help me a lot when I do my work.
https://tdep-developers.github.io/tdep/program/phonon_dispersion_relations/
It show us that …
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Suppose that we have a vasprun.xml file that corresponds to a band structure that was calculated along a high-symmetry path, such as Gamma-X-Y-S-Gamma. Is there an option in Sumo-bandplot to plot the …
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### Feature Requested
During a recent clone I noticed the total repo size is pretty big at around 1.9 GB in total, where (sorted and only show the largest several)
```bash
959M tests
868M …
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I want to extract all the compositions available on the material project with a band gap greater than 1.5 eV. I got the output but in the output file there was empty list of formulas. I got task ID as…
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I got an MPI error when I was trying to get phonon dos calculation:
Here is my following command:
phonon_dispersion_relations --dos
Calculating phonon dispersions on a q-point path
... gettin…
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Dynamical correlations calculated with spin wave theory and with classical dynamics currently follow different normalization conventions with respect to `natoms` (the number of atoms in the magnetic c…
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### Steps to reproduce the issue
```console
$ spack spec -I cp2k+cosma+libvori+mpi_f08+pexsi+plumed+pytorch+quip+sirius+spglib+ipo+elpa+dlaf+openmp build_system=cmake lmax=7 ^cosma+shared ^cmake/v…
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I use the conda to install the tdep code, which is obtained by git clone https://github.com/tdep-developers/tdep.git. However, i meet these following errors
Building dump_dynamical_matrices
/home…