Th:LiCAF DFT Relaxations
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下载链接：
https://zenodo.org/record/7782253
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资源简介：
This dataset was generated with VASP and contains OUTCAR files for 1625 relaxations. The paper for this work was published in Adv. Theory Simul. (2022).
Relaxations in the folder "not_converged" did not reach the convergence criterion for ionic forces.
Not all relaxations were generated with the same INCAR file, but all differences should be irrelevant for the simulation outcome. Specifically, the number of cores which work on an individual orbital (NCORE) and the total number of (empty) bands (NBANDS) are not equal in all relaxations.
创建时间：
2023-03-30
