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**Describe the bug**
I tried to run LAMMPS MACE MD simulation with MACE-MP-0 pre-trained model (2024-01-07-mace-128-L2_epoch-199.model-lammps.pt, more precisely) from local GPU cluster environment, u…
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Pyprocar can even plot graphs properly, but the software can't identify the symmetry points for the kpath labels. I tried using KPOINTS from an SCF, but the package only managed to list the labels but…
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I am curious about crystal field effects on a given atom by analysing $m_l$ projected DOS, the individual d-orbitals are given with respect to the Cartesian coordinates (not the lattice constants). S…
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migrated from https://github.com/hackingmaterials/automatminer/issues/294
### Additions
- Composition/UV-Vis measurements from 179072 metal oxides from [here](https://www.nature.com/articles/s41…
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My calculation steps are as follows
**1.relaxation**
~~~sh
apex test relaxation.json make_relax
apex test relaxation.json run_relax -m machine.json
apex test relaxation.json post_relax
~~~
*…
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Hi, I run the displace.py by "python ~/alamode-1.1.0/tools/displace.py --VASP POSCAR -md vasprun.xml -e 1001:6000:50 --random --mag 0.04 --prefix disp_aimd+random_", while the error occurred as shown…
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### What new feature would you like to see?
Recently in #1891, we added in support to store each step's logfiles when using an ASE relaxation via the `store_intermediate_results` keyword argument i…
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### Background
In calculations involving molecules such as catalysis/adsorption, the calculation of zero-point energy and molecular vibrational frequencies is very important for thermodynamic corre…
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when I Configure pymatgen and then type pmg config --add PMG_VASP_PSP_DIR /abs/path/to/psp PMG_MAPI_KEY my_api_key , there are some errors.
pmg config --add PMG_VASP_PSP_DIR /home/hyj/soft/atomate/…
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While generating a dataset for AIMD using VASP and subsequent calculation with Abacus, I encountered the following issues:
Upon setting the lattice constant to 1 in VASP, I received the warning messa…