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FIXME Problem with the following linked page: [lebedev\_ascii.gga
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file](kkrsusc/lebedev_ascii "wikilink"). This linked page should be
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FIXME Problem with the following linked page: [lebedev_ascii.gga file](kkrsusc/lebedev_ascii). This linked page should be
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deleted!
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###### Perform a KKRsusc calculation {#perform_a_kkrsusc_calculation}
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# Perform a KKRsusc calculation
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In order to investigate spin-excitations via the KKRsusc program please
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follow the instructions as given hereafter.
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| ... | ... | @@ -11,32 +10,30 @@ Step 1 and 2 are done with the Jülich-München code, step 3 and 4 utilize |
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the KKRimp program, and step 5 is finally performed with the KKRsusc
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program.
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##### Step 1: Prepare some files {#step_1_prepare_some_files}
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## Step 1: Prepare some files
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` * Starting point is a scf solution of the host structure, obtained with the Jülich-München code.`
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* Starting point is a scf solution of the host structure, obtained with the Jülich-München code.
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* Do one iteration to write out the [kkrflex_* files](kkrimp/kkrflex_files) and the [emesh.scf file](kkrsusc/emesh_scf).
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` * Do one iteration to write out the `[`kkrflex_*`` ``files`](kkrimp/kkrflex_files "wikilink")` and the `[`emesh.scf`` ``file`](kkrsusc/emesh_scf "wikilink")`.`
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## Step 2: Get the host Green functions for the fit
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##### Step 2: Get the host Green functions for the fit {#step_2_get_the_host_green_functions_for_the_fit}
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* Do one iteration to write out the kkrflex_* files for a list of complex energy points as provided by the [emesh.dat file](kkrsusc/emesh_dat). In order to use this file you have to set the [run option](jumu/runoption) ''KKRSUSC '' in the inputcard.
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` * Do one iteration to write out the kkrflex_* files for a list of complex energy points as provided by the `[`emesh.dat`` ``file`](kkrsusc/emesh_dat "wikilink")`. In order to use this file you have to set the `[`run`` ``option`](jumu/runoption "wikilink")` ''KKRSUSC '' in the inputcard.`
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## Step 3: Get the potential for different applied magnetic fields
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##### Step 3: Get the potential for different applied magnetic fields {#step_3_get_the_potential_for_different_applied_magnetic_fields}
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* Take the kkrflex_* files from step 1 and modify them according to your requested impurity structure (Also: Don't forget the modification of the potential file).
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* Run the impurity program and converge the potential for different applied magnetic fields as well as for no applied field. More information can be found in the [config file](kkrimp/config_file).
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` * Take the kkrflex_* files from step 1 and modify them according to your requested impurity structure (Also: Don't forget the modification of the potential file).`
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## Step 4: Get the basis functions for the projected Green function
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` * Run the impurity program and converge the potential for different applied magnetic fields as well as for no applied field. More information can be found in the `[`config`` ``file`](kkrimp/config_file "wikilink")`.`
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* For each applied magnetic field:
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- Take the kkrflex_* files from step 2 and modify them according to your requested impurity structure (i.e. modify the kkrflex_atominfo file). Also, get the converged potential file from step 3.
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- Provide an [inpsusc.dat file](kkrsusc/inpsusc) and modify it in terms of desired basis function for the projected Green functions.
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- Run the impurity program with the runflag *KKRSUSC* or *kkrsusc* for one interation to get the wave function files (ia*.wfn).
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- Copy each susc*.pot file to a corresponding susc*.scf file
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##### Step 4: Get the basis functions for the projected Green function {#step_4_get_the_basis_functions_for_the_projected_green_function}
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## Step 5: Calculate susceptibility, self-energy, and renormalized spectrum
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` * For each applied magnetic field:`\
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` - Take the kkrflex_* files from step 2 and modify them according to your requested impurity structure (i.e. modify the kkrflex_atominfo file). Also, get the converged potential file from step 3.`\
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` - Provide an `[`inpsusc.dat`` ``file`](kkrsusc/inpsusc "wikilink")` and modify it in terms of desired basis function for the projected Green functions.`\
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` - Run the impurity program with the runflag `*`KKRSUSC`*` or `*`kkrsusc`*` for one interation to get the wave function files (ia*.wfn).`\
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` - Copy each susc*.pot file to a corresponding susc*.scf file`
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##### Step 5: Calculate susceptibility, self-energy, and renormalized spectrum {#step_5_calculate_susceptibility_self_energy_and_renormalized_spectrum}
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` * Provide an `[`input.selfe`` ``file`](kkrsusc/input_selfe "wikilink")` for each applied magnetic field (they should have the same parameters for the computational performance) as well as the ``{{:kkrsusc:lebedev_ascii.gga.tar.gz|lebedev_ascii.gga file}}`{=mediawiki}`.`\
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` * Determine the `[`exchange`` ``and`` ``correlation`` ``Kernel`](exchange_and_correlation_Kernel "wikilink")`. To do this run the KKRselfe program for zero applied magnetic field and distribute the `[`excorr.krnl`` ``file`](kkrsusc/excorr_krnl "wikilink")` to all other calculations.`\
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` * For all other folders, run the KKRselfe program to obtain the requested quantities in file, ready to be plotted.` |
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* Provide an [input.selfe file](kkrsusc/input_selfe) for each applied magnetic field (they should have the same parameters for the computational performance) as well as the {{:kkrsusc:lebedev_ascii.gga.tar.gz|lebedev_ascii.gga file}}{=mediawiki}.
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* Determine the [exchange and correlation Kernel](exchange_and_correlation_Kernel). To do this run the KKRselfe program for zero applied magnetic field and distribute the [excorr.krnl file](kkrsusc/excorr_krnl) to all other calculations.
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* For all other folders, run the KKRselfe program to obtain the requested quantities in file, ready to be plotted. |
