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exercises:2019_conexs_newcastle:ex2 [2019/09/11 13:08] – [Making a XAS_TDP compatible ground state calculation] abussyexercises:2019_conexs_newcastle:ex2 [2019/09/11 13:48] – [Linear-response TDDFT for XAS in CP2K: the XAS_TDP method] abussy
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 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}}. 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 loadline 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> <code>
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 </code> </code>
  
-To make sure you are using the proper version, type `module unload CP2K/6.1-foss-2017bbefore 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 ===== ===== Part 1: the standard workflow =====
  
exercises/2019_conexs_newcastle/ex2.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1