| ... | @@ -5,8 +5,8 @@ the scalar-relativistic Hamiltonian and add SOC in the Pauli-form \$ |
... | @@ -5,8 +5,8 @@ the scalar-relativistic Hamiltonian and add SOC in the Pauli-form \$ |
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\\mathcal{H}\_\\mathrm{SO} = \\xi \\, L \\cdot S\$. This is done by the
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\\mathcal{H}\_\\mathrm{SO} = \\xi \\, L \\cdot S\$. This is done by the
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new solver. \_\_Note that the new solver works only for spin-polarized
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new solver. \_\_Note that the new solver works only for spin-polarized
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full potential calculations.\_\_ The features of the old solver like for
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full potential calculations.\_\_ The features of the old solver like for
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example [DOS](jumu:density_of_states "wikilink"),
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example [DOS](jumu/density_of_states "wikilink"),
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[QDOS](jumu:qdos "wikilink"), or [decimation](jumu:deci "wikilink") work
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[QDOS](jumu/qdos "wikilink"), or [decimation](jumu/deci "wikilink") work
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as usual. The following steps are needed:
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as usual. The following steps are needed:
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##### Changes in the inputcard {#changes_in_the_inputcard}
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##### Changes in the inputcard {#changes_in_the_inputcard}
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| ... | @@ -51,7 +51,7 @@ option //NOSOC// has to be added. |
... | @@ -51,7 +51,7 @@ option //NOSOC// has to be added. |
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Since the new solver does also deal with non-collinear calculations we
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Since the new solver does also deal with non-collinear calculations we
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have to specify the non-collinear angles of each atom in the inputcard
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have to specify the non-collinear angles of each atom in the inputcard
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in the file [nonco\_angle.dat](jumu:nonco_angle.dat_file "wikilink"). If
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in the file [nonco\_angle.dat](jumu/nonco_angle.dat_file "wikilink"). If
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this file is not given then the angles are fixed to theta=phi=0 (i.e.
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this file is not given then the angles are fixed to theta=phi=0 (i.e.
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the z-direction).
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the z-direction).
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| ... | @@ -63,16 +63,16 @@ As an example the difference between bulk Au with and without SOC should |
... | @@ -63,16 +63,16 @@ As an example the difference between bulk Au with and without SOC should |
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be calculated. The test system consists of bulk Au (fcc lattice) with a
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be calculated. The test system consists of bulk Au (fcc lattice) with a
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LMAX cutoff set to 2 and a k-mesh of 15x15x15, for the sake of speed of
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LMAX cutoff set to 2 and a k-mesh of 15x15x15, for the sake of speed of
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the calculation.
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the calculation.
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`{{:jumu:examples:au_bulk_nosoc_cos.tar.gz|Here}}`{=mediawiki} the input
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`{{:jumu/examples:au_bulk_nosoc_cos.tar.gz|Here}}`{=mediawiki} the input
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files of both cases with the different inputcards can be found. Using
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files of both cases with the different inputcards can be found. Using
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the [QDOS](jumu:qdos "wikilink") the change in the band structure can be
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the [QDOS](jumu/qdos "wikilink") the change in the band structure can be
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investigated.
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investigated.
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#### Example 2: bulk Au with and without SOC {#example_2_bulk_au_with_and_without_soc}
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#### Example 2: bulk Au with and without SOC {#example_2_bulk_au_with_and_without_soc}
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The second example is the SOC-induced splitting of Au(111) surface
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The second example is the SOC-induced splitting of Au(111) surface
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states using a half-infinite Au(111) crystal (using the
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states using a half-infinite Au(111) crystal (using the
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[decimation-technique](jumu:deci "wikilink")) and the
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[decimation-technique](jumu/deci "wikilink")) and the
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[QDOS](jumu:qdos "wikilink") option. \<WRAP center round todo 60%\> Add
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[QDOS](jumu/qdos "wikilink") option. \<WRAP center round todo 60%\> Add
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example files with instructions, also to [examples
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example files with instructions, also to [examples
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page](jumu:examples_and_tips "wikilink"). </WRAP> |
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page](jumu/examples_and_tips "wikilink"). </WRAP> |