exercises:2019_conexs_newcastle:ex3
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exercises:2019_conexs_newcastle:ex3 [2019/09/09 08:12] – [Part 4: Changing basis-set] abussy | exercises:2019_conexs_newcastle:ex3 [2019/09/10 16:49] – abussy | ||
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- | In this exercise we are going to compute near-edge X-ray absorption spectra of bulk MgS and MgO, performing all-electron calculations with GAPW method, using the Transition Potential and $\Delta$SCF approaches. Our goal is to identify differences in the electronic structure, and as a consequence in the K-edge absorption spectrum, of the magnesium due to different anions. We are also going to analyze the influence of basis set quality in the calculations. | + | In this exercise we are going to compute near-edge X-ray absorption spectra of bulk MgS and MgO, performing all-electron calculations with GAPW method, using the Transition Potential and $\Delta$SCF approaches. Our goal is to identify differences in the electronic structure, and as a consequence in the K-edge absorption spectrum, of the magnesium due to the different anions |
Before starting, it is recommended to create one directory for each system (MgO and MgS) and, within the system' | Before starting, it is recommended to create one directory for each system (MgO and MgS) and, within the system' | ||
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Do not forget to put in your work directory the files '' | Do not forget to put in your work directory the files '' | ||
- | To run the calculation, type in your terminal: | + | To run the calculation |
- | < | ||
- | ./cp2k.sopt -i MgO_opt.inp -o MgO_opt.out & | ||
- | </ | ||
After the calculation is finished, you can check the files created in your directory. First open the output file '' | After the calculation is finished, you can check the files created in your directory. First open the output file '' | ||
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cp2k prints out the coordinates for each step of the calculation (they are indicated in the file by the index i, right below the number of atoms), so in order to use the optimized geometry in the following calculations, | cp2k prints out the coordinates for each step of the calculation (they are indicated in the file by the index i, right below the number of atoms), so in order to use the optimized geometry in the following calculations, | ||
- | It is also important to check for warnings in your output file. In the end of the output | + | It is also important to check for warnings in your output file. In the end of the file you can find the following banner: |
< | < | ||
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<note important> | <note important> | ||
- | Now the input is ready, and can be run in the same way as before, just changing | + | Now the input is ready and it can be run in the same way as before, just remember to change |
- | + | ||
- | < | + | |
- | ./cp2k.sopt -i MgS_opt.inp -o MgS_opt.out & | + | |
- | </ | + | |
After the calculation is finished, open the output file '' | After the calculation is finished, open the output file '' | ||
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<note important> | <note important> | ||
- | To run this calculation | + | To run this calculation |
- | + | ||
- | < | + | |
- | ./cp2k.sopt -i MgS_xas.inp -o MgS_xas.out & | + | |
- | </ | + | |
This calculation should take longer than the geometry optimization to run. Once it is finished, check the number of warnings and if the calculation converged. Sometimes it does not converge within the maximum number of iterations we set in the input file. If this is the case, you can increase the number using the keyword '' | This calculation should take longer than the geometry optimization to run. Once it is finished, check the number of warnings and if the calculation converged. Sometimes it does not converge within the maximum number of iterations we set in the input file. If this is the case, you can increase the number using the keyword '' | ||
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As an output you are going to get two files: '' | As an output you are going to get two files: '' | ||
- | In order to obtain the spectrum for atom 2, you can open the file '' | + | In order to obtain the spectrum for atom 2, you can open the file '' |
absorption spectrum. | absorption spectrum. | ||
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</ | </ | ||
- | For the MgS system, for example, run the calculation | + | instead of '' |
- | + | ||
- | < | + | |
- | ./cp2k.sopt -i MgS_dscf.inp -o MgS_dscf.out & | + | |
- | </ | + | |
- | After the calculation | + | After the calculation |
< | < |
exercises/2019_conexs_newcastle/ex3.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1