| ... | ... | @@ -5,6 +5,7 @@ title: KKRSusc Quickstart Guide |
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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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| ... | ... | @@ -41,7 +42,7 @@ and step 5 is finally performed with the KKRsusc program itself. |
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- Take the kkrflex_* files and the converged potential from step 3, along with `shapefun` and [newinpsusc.dat](newinpsusc.dat)
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- Modify [newinpsusc.dat](newinpsusc.dat) with the preferred parameters. Make sure that the system specific parameters match the information in the kkrflex_* files.
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- In the parallel run, the code projects the Green function to a new basis, so that the radial dependence is separated from the energy dependence. This process can be done in parallel, so as to increase efficiency that's why the code can be run in mpi.
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- For this run set `lhdio=T` and 'lrestart=F'. In the `config.cfg` file set the runflag *KKRSUSC* for one iteration and run the parallel executable.
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- For this run set `lhdio=T` and `lrestart=F`. In the `config.cfg` file set the runflag *KKRSUSC* for one iteration and run the parallel executable.
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- After it's completed, a plethora of files will be written out, which will be read-in by the serial run. The main one is `outsusc.dat` which contains all the information from `newinpsusc.dat` as well as the coefficients of the projection, and the (ia*.wfn) files that include the wavefunction information.
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### Serial Run
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