exercises:2019_conexs_newcastle:ex2
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exercises:2019_conexs_newcastle:ex2 [2019/09/11 13:07] – [Checking the core donor states] abussy | exercises:2019_conexs_newcastle:ex2 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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You can find documentation for the XAS_TDP method [[ http:// | You can find documentation for the XAS_TDP method [[ http:// | ||
- | **Remember** that the LR-TDDFT code is not yet included in the main CP2K code, hence you have to modify the `module load` line in the`cp2k.sh` file in order to load the correct version: | + | **Remember** that the LR-TDDFT code is not yet included in the main CP2K code, hence you have to modify the '' |
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- | To make sure you are using the proper version, type `module unload CP2K/ | + | To make sure you are using the proper version, type '' |
===== Part 1: the standard workflow ===== | ===== Part 1: the standard workflow ===== | ||
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- | Download this input and place it into your working directory. Make sure that the '' | + | Download this input and place it into your working directory. Make sure that the '' |
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Once the calculation is over, open '' | Once the calculation is over, open '' | ||
- | We are not, because the Aluminium atoms are equivalent under symmetry and the 2 lowest energy MOs will be arbitrary linear combinations of the 1s states. To get the needed donor state quality, uncomment the LOCALIZE keyword in the input file and rerun. | + | **No**, we are not, because the Aluminium atoms are equivalent under symmetry and the 2 lowest energy MOs will be arbitrary linear combinations of the 1s states. To get the needed donor state quality, uncomment the LOCALIZE keyword in the input file and rerun. |
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Note that again, the program reuses the previous ground state calculation. The spectral data can be found in the '' | Note that again, the program reuses the previous ground state calculation. The spectral data can be found in the '' | ||
- | If you wish, you can plot the XANES spectrum using this [[https:// | + | If you wish, you can plot the XANES spectrum using this [[https:// |
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exercises/2019_conexs_newcastle/ex2.1568207256.txt.gz · Last modified: 2020/08/21 10:15 (external edit)