jumu/soc.md

-###### Perform SOC calculations {#perform_soc_calculations}
+# Perform SOC calculations
 
 To include spin-orbit coupling (SOC) into the system of study we take
-the scalar-relativistic Hamiltonian and add SOC in the Pauli-form \$
-\\mathcal{H}\_\\mathrm{SO} = \\xi \\, L \\cdot S\$. This is done by the
-new solver. \_\_Note that the new solver works only for spin-polarized
-full potential calculations.\_\_ The features of the old solver like for
-example [DOS](jumu/density_of_states "wikilink"),
-[QDOS](jumu/qdos "wikilink"), or [decimation](jumu/deci "wikilink") work
+the scalar-relativistic Hamiltonian and add SOC in the Pauli-form $`\mathcal{H}_\mathrm{SO} = \xi \, L \cdot S`$. This is done by the
+new solver. **Note that the new solver works only for spin-polarized
+full potential calculations.** The features of the old solver like for
+example [DOS](jumu/density_of_states),
+[QDOS](jumu/qdos), or [decimation](jumu/deci) work
 as usual. The following steps are needed:
 
-##### Changes in the inputcard {#changes_in_the_inputcard}
+## Changes in the inputcard
 
-The options //NEWSOSOL// and //fullBZ// have to be set in the inputcard.
+The options *NEWSOSOL* and *fullBZ* have to be set in the inputcard.
 This tells the program to use the new solver and to forget about all
 symmetries previously found for the current setup. This is needed since
 SOC may break some symmetries. In addition some parameters for the
-newsolver have to be set. These are //NPAN\_LOG//, //NPAN\_EQ//,
-//NCHEB// and //R\_LOG//. Also do not forget to do spin-polarized
-calculations for full potential (//NSPIN=2, KSHAPE=2//). If you started
+newsolver have to be set. These are *NPAN_LOG*, *NPAN_EQ*,
+*NCHEB* and *R_LOG*. Also do not forget to do spin-polarized
+calculations for full potential (*NSPIN=2, KSHAPE=2*). If you started
 with a calculation without spin-polarization, i.e. *NSPIN=1*, you can
-[adopt your already converged
-potential](change_nspin_1_to_2 "wikilink"). <code> RUNOPT NEWSOSOL \...
-\...
-+\-\-\-\-\-\--+\-\-\-\-\-\--+\-\-\-\-\-\--+\-\-\-\-\-\--+\-\-\-\-\-\--+
+[adopt your already converged potential](change_nspin_1_to_2).
+```
+RUNOPT
+NEWSOSOL ...     ...
++-------+-------+-------+-------+-------+
 
 `     ***test options*** (2 lines) `
 
 TESTOPT fullBZ
-+\-\-\-\-\-\--+\-\-\-\-\-\--+\-\-\-\-\-\--+\-\-\-\-\-\--+\-\-\-\-\-\--+
++-------+-------+-------+-------+-------+
 
-\...
+...
 
 NSPIN=2
 
-\...
+...
 
 KSHAPE=2
 
-\...
+...
 
-HFIELD= 0.0 VCONST= 0.0d0 NPAN\_LOG= 15 NPAN\_EQ= 5 NCHEB= 12 R\_LOG=
+HFIELD= 0.0 VCONST= 0.0d0 NPAN_LOG= 15 NPAN_EQ= 5 NCHEB= 12 R_LOG=
 1.0d0
 
 BZDIVIDE= 30 30 30
 
-\... </code> If the new solver without SOC should be used the test
-option //NOSOC// has to be added.
+...
+```
+If the new solver without SOC should be used the test
+option *NOSOC* has to be added.
 
-##### additional input files {#additional_input_files}
+## additional input files
 
 Since the new solver does also deal with non-collinear calculations we
 have to specify the non-collinear angles of each atom in the inputcard
-in the file [nonco\_angle.dat](jumu/nonco_angle.dat_file "wikilink"). If
+in the file [nonco_angle.dat](jumu/nonco_angle.dat_file). If
 this file is not given then the angles are fixed to theta=phi=0 (i.e.
 the z-direction).
 
-##### Examples
+## Examples
 
-#### Example 1: bulk Au with and without SOC {#example_1_bulk_au_with_and_without_soc}
+### Example 1: bulk Au with and without SOC
 
 As an example the difference between bulk Au with and without SOC should
 be calculated. The test system consists of bulk Au (fcc lattice) with a
@@ -65,14 +67,15 @@ LMAX cutoff set to 2 and a k-mesh of 15x15x15, for the sake of speed of
 the calculation.
 `{{:jumu/examples:au_bulk_nosoc_cos.tar.gz|Here}}`{=mediawiki} the input
 files of both cases with the different inputcards can be found. Using
-the [QDOS](jumu/qdos "wikilink") the change in the band structure can be
+the [QDOS](jumu/qdos) the change in the band structure can be
 investigated.
 
-#### Example 2: bulk Au with and without SOC {#example_2_bulk_au_with_and_without_soc}
+### Example 2: bulk Au with and without SOC
 
 The second example is the SOC-induced splitting of Au(111) surface
 states using a half-infinite Au(111) crystal (using the
-[decimation-technique](jumu/deci "wikilink")) and the
-[QDOS](jumu/qdos "wikilink") option. \<WRAP center round todo 60%\> Add
-example files with instructions, also to [examples
-page](jumu/examples_and_tips "wikilink"). </WRAP>
+[decimation-technique](jumu/deci)) and the
+[QDOS](jumu/qdos) option.
+
+## TODO
+Addexample files with instructions, also to [examples page](jumu/examples_and_tips).