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Update soc authored by Philipp Rüssmann's avatar Philipp Rüssmann
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jumu/soc.md
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......@@ -10,14 +10,14 @@ as usual. The following steps are needed:
## 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
with a calculation without spin-polarization, i.e. *NSPIN=1*, you can
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).
```
RUNOPT
......@@ -55,7 +55,7 @@ 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](nonco_angle.dat_file). If
this file is not given then the angles are fixed to theta=phi=0 (i.e.
the z-direction).
the *z*-direction).
## Examples
......@@ -63,9 +63,9 @@ the z-direction).
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
LMAX cutoff set to 2 and a k-mesh of 15x15x15, for the sake of speed of
`LMAX= 2` cutoff 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
[Here](uploads/c9fb791a2f0f81c59ce73e77346fddbf/au_bulk_nosoc_cos.tar.gz) the input
files of both cases with the different inputcards can be found. Using
the [QDOS](jumu/qdos) the change in the band structure can be
investigated.
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