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| forum:data:2022:inconsistency_in_dfttomlft_crf4_tutorial_windows_10_vs_linux [2022/07/31 23:42] – Sergei Butorin | forum:data:2022:inconsistency_in_dfttomlft_crf4_tutorial_windows_10_vs_linux [2022/07/31 23:51] (current) – Sergei Butorin |
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| The DFTtoMLFT tutorial (using both output-DFT and script files coming with tutorial) for CrF4 produces quite different results when running it on Windows 10 (64bit) and Ubuntu 18.04 with binaries of the latest version downloaded from the Quanty website. Both the results for the ground state Hamiltonian (eigenvalues) and Cr L2,3 XAS spectra are different. Furthermore, the calculated Cr L2,3 XAS spectra are different from the calculated reference coming with the tutorial. What could be the reason for that? Unfortunately, I have not found the way to attach the figure with the calculated spectra. | The DFTtoMLFT tutorial (using both output-DFT and script files coming with tutorial) for CrF4 produces quite different results when running it on Windows 10 (64bit) vs Ubuntu 18.04 (64bit) with binaries of the latest version downloaded from the Quanty website. Both the results for the ground state Hamiltonian (eigenvalues) and Cr L2,3 XAS spectra are different. Furthermore, the calculated Cr L2,3 XAS spectra in both cases are also different from the calculated reference spectrum coming with the tutorial. What could be the reason for that? Unfortunately, I have not found the way to attach the figure with the calculated spectra. |
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