Data and post-processing scripts for Phys. Rev. Research 2, 033088
--------------------------------------------------------------------
Effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides
--------------------------------------------------------------------
https://doi.org/10.1103/PhysRevResearch.2.033088
Alexander Hampel, Sophie Beck, Claude Ederer
The compressed tgz archive contains Jupyter notebooks (https://jupyter.org/) and in- and output files for all calculations presented in the paper. The top folder name corresponds to the figure in which the data is used. The sub-folders contain the in- and output for the different calculations (DFT and DMFT) performed presented in the paper. The sub-folders are roughly labeled according to the labels in the legends of the figures, the rest of the folder structure should be clear from the Jupyter notebook. For figure 2 and 3 only the input data is supplied, and no Jupyter notebooks.
The calculations were performed using triqs version 2.2.x, hence python 2 is used for all post-processing in the Jupyter notebooks as well. A scientific python 2 stack is used for analysis, including numpy (v1.16.5), and scipy (v1.2.2). The exact setup can be found in the Dockerfile described here: https://github.com/materialstheory/soliDMFT/blob/2.1/Docker/Dockerfile_OpenMPI . The DMFT script versions used in the calculations itself can be found here: https://github.com/materialstheory/soliDMFT/tree/2.1 . For the DFT calculations we used Vasp 5.4.4 and Quantum Espresso 6.1.
Note: Due to license reasons we had to remove all VASP POTCAR files. Please have
a look in the corresponding OUTCAR for information which POTCAR to use.
original abstract of the publication:
We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler “one-shot” calculations for materials where interaction effects lead to a strong redistribution of electronic charges between different orbitals or between different sites. We focus on two systems close to a metal-insulator transition (MIT), for which the importance of CSC is currently not well understood. Specifically, we analyze the strain-related orbital polarization in the correlated metal CaVO3 and the spontaneous electronic charge disproportionation in the rare-earth nickelate LuNiO3. In both cases, we find that the CSC treatment reduces the charge redistribution compared to cheaper one-shot calculations. However, while the MIT in CaVO3 is only slightly shifted due to the reduced orbital polarization, the effect of the site polarization on the MIT in LuNiO3 is more subtle. Furthermore, we highlight the role of the double-counting correction in CSC calculations containing different inequivalent sites.