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--- exercises:2019_conexs_newcastle:ex2 [2019/09/11 13:08] – [Making a XAS_TDP compatible ground state calculation] abussy
+++ exercises:2019_conexs_newcastle:ex2 [2019/09/12 09:35] – [Checking the core donor states] abussy
@@ Line 11: / Line 11: @@
 You can find documentation for the XAS_TDP method [[ http://htmlpreview.github.io/?https://github.com/abussy/CONEXS/blob/master/xas_tdp_docs/CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP.html | here]] and refer to the {{:exercises:2019_conexs_newcastle:xas_tdp_conexs.pdf|slides}}.
-**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 ''module load'' line in the ''cp2k.sh'' file in order to load the correct version:
 <code>
@@ Line 17: / Line 17: @@
 </code>
-To make sure you are using the proper version, type `module unload CP2K/6.1-foss-2017b` before launching any calculation.
+To make sure you are using the proper version, type ''module unload CP2K/6.1-foss-2017b'' before launching any calculation.
 ===== Part 1: the standard workflow =====
@@ Line 252: / Line 252: @@
 Once the calculation is over, open ''part1_check.out'' and look for ''XAS_TDP''. This will lead you to the relevant part of the output file, in which you can check the quality of the donor MOs. **Remember**: for the theory to apply correctly, the donor states need to be local in space and of 1s character. Look at the ''overlap'' and ''charge'' indicators, are we good to proceed ?
-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.