exercises:2019_conexs_newcastle:ex2
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exercises:2019_conexs_newcastle:ex2 [2019/09/09 11:12] – [Part 2: Higher quality hybrid functional calculation] 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 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 '' |
< | < | ||
- | cp2k.sopt -i part1_gs.inp -o part1_gs.out & | + | sbatch |
</ | </ | ||
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</ | </ | ||
- | You can download/ | + | You can download/ |
- | + | ||
- | < | + | |
- | cp2k.sopt -i part1_check.inp -o part1_check.out & | + | |
- | </ | + | |
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. |
- | ==== Computing the XAS spectrum ==== | + | ==== Computing the XANES spectrum ==== |
Now that we have a proper ground state and we know that the donor MOs are of good quality, we can do an actual XANES calculation on top. To do so, we, have to complete the & | Now that we have a proper ground state and we know that the donor MOs are of good quality, we can do an actual XANES calculation on top. To do so, we, have to complete the & | ||
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</ | </ | ||
- | You can run this XAS calculation the usual way: | + | You can run this XAS calculation the usual way. |
- | + | ||
- | < | + | |
- | cp2k.sopt -i part1_xas.inp -o part1_xas.out & | + | |
- | </ | + | |
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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where $P_{pq}$ is the density matrix, $\varphi_p, | where $P_{pq}$ is the density matrix, $\varphi_p, | ||
- | With the keyword NPROCS_GRID set to 4, you can run the calculation on 8 cores and have simultaneous integration of the XC kernel for both Al atoms using all available resources: | + | With the keyword NPROCS_GRID set to 4, you can run the calculation on 8 cores and have simultaneous integration of the XC kernel for both Al atoms using all available resources. cp2k.popt -i hybrid.inp -o hybrid.out & |
- | + | ||
- | < | + | |
- | mpirun -n 8 cp2k.popt -i hybrid.inp -o hybrid.out & | + | |
</ | </ | ||
exercises/2019_conexs_newcastle/ex2.1568027573.txt.gz · Last modified: 2020/08/21 10:15 (external edit)