CP2K Open Source Molecular Dynamics

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exercises:2019_conexs_newcastle:ex2 [2019/09/11 13:48] – [Linear-response TDDFT for XAS in CP2K: the XAS_TDP method] abussyexercises:2019_conexs_newcastle:ex2 [2019/09/12 09:41] – [Computing the XANES spectrum] abussy
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 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 ? 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.
  
  
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 Note that again, the program reuses the previous ground state calculation. The spectral data can be found in the ''part1.spectrum'' file. The excitation energies are given in eV and the oscillator strength are within the dipole approximation (arbitrary units). There are two blocks of data, one for each Al 1s. Note that the values are practically the same since the Al atoms are indistinguishable.  Note that again, the program reuses the previous ground state calculation. The spectral data can be found in the ''part1.spectrum'' file. The excitation energies are given in eV and the oscillator strength are within the dipole approximation (arbitrary units). There are two blocks of data, one for each Al 1s. Note that the values are practically the same since the Al atoms are indistinguishable. 
  
-If you wish, you can plot the XANES spectrum using this [[https://raw.githubusercontent.com/abussy/CONEXS/master/plot_spectrum.py | python script]]. Make sure the script is located in the same directory as your ''part1.spectrum'' file and type: **Note: ** before using this script, you have to load a proper python installation by typing: ''module load part1.speAnaconda3/''+If you wish, you can plot the XANES spectrum using this [[https://raw.githubusercontent.com/abussy/CONEXS/master/plot_spectrum.py | python script]]. Make sure the script is located in the same directory as your ''part1.spectrum'' file and type: **Note: ** before using this script, you have to load a proper python installation by typing: ''module load Anaconda3/''
  
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exercises/2019_conexs_newcastle/ex2.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1