|
|
|
FIXME Problem with the following linked page: [lebedev\_ascii.gga
|
|
|
|
file](kkrsusc:lebedev_ascii "wikilink"). This linked page should be
|
|
|
|
deleted!
|
|
|
|
|
|
|
|
###### Perform a KKRsusc calculation {#perform_a_kkrsusc_calculation}
|
|
|
|
|
|
|
|
In order to investigate spin-excitations via the KKRsusc program please
|
|
|
|
follow the instructions as given hereafter.
|
|
|
|
|
|
|
|
Step 1 and 2 are done with the Jülich-München code, step 3 and 4 utilize
|
|
|
|
the KKRimp program, and step 5 is finally performed with the KKRsusc
|
|
|
|
program.
|
|
|
|
|
|
|
|
##### Step 1: Prepare some files {#step_1_prepare_some_files}
|
|
|
|
|
|
|
|
` * Starting point is a scf solution of the host structure, obtained with the Jülich-München code.`
|
|
|
|
|
|
|
|
` * Do one iteration to write out the `[`kkrflex_*`` ``files`](kkrimp:kkrflex_files "wikilink")` and the `[`emesh.scf`` ``file`](kkrsusc:emesh_scf "wikilink")`.`
|
|
|
|
|
|
|
|
##### Step 2: Get the host Green functions for the fit {#step_2_get_the_host_green_functions_for_the_fit}
|
|
|
|
|
|
|
|
` * 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.`
|
|
|
|
|
|
|
|
##### Step 3: Get the potential for different applied magnetic fields {#step_3_get_the_potential_for_different_applied_magnetic_fields}
|
|
|
|
|
|
|
|
` * 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).`
|
|
|
|
|
|
|
|
` * 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")`.`
|
|
|
|
|
|
|
|
##### Step 4: Get the basis functions for the projected Green function {#step_4_get_the_basis_functions_for_the_projected_green_function}
|
|
|
|
|
|
|
|
` * For each applied magnetic field:`\
|
|
|
|
` - 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.`\
|
|
|
|
` - Provide an `[`inpsusc.dat`` ``file`](kkrsusc:inpsusc "wikilink")` and modify it in terms of desired basis function for the projected Green functions.`\
|
|
|
|
` - Run the impurity program with the runflag `*`KKRSUSC`*` or `*`kkrsusc`*` for one interation to get the wave function files (ia*.wfn).`\
|
|
|
|
` - Copy each susc*.pot file to a corresponding susc*.scf file`
|
|
|
|
|
|
|
|
##### Step 5: Calculate susceptibility, self-energy, and renormalized spectrum {#step_5_calculate_susceptibility_self_energy_and_renormalized_spectrum}
|
|
|
|
|
|
|
|
` * 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}`.`\
|
|
|
|
` * 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.`\
|
|
|
|
` * For all other folders, run the KKRselfe program to obtain the requested quantities in file, ready to be plotted.` |