Commit 13d7b155 authored by Christoph Friedrich's avatar Christoph Friedrich

Merge branch 'master' of iffgit.fz-juelich.de:spex/spex-docs

(and minor correction)
parents 64e945f0 c5cc4fb3
......@@ -14,6 +14,12 @@
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margin-left: 5px;
/* margin-right: -2em; */
float: right;
}
.math .headerlink{
margin-right: -0.7em;
}
.math:hover .headerlink {
display: inline-block;
visibility: visible;
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......@@ -189,8 +189,8 @@ PLUSSOC
so it is non-iterative but updates the wavefunctions and energies.
This can be used, for example, to include SOC to a previous *GW* calculation that has been carried out without SOC.
The new energies are written to standard output and, together with the new wavefunctions, to new input files on the harddisc,
thus overwriting the old input data. In the case of Fleur, the modified files are ``gwa``, ``KS.hdf``, and ``spex.sym``.
The latter is written only if the system is spin polarized (non-collinear magnetism). It has the same form as ``sym.out``.
thus overwriting the old input data. In the case of Fleur, the modified files are "gwa", "KS.hdf", and "spex.sym".
The latter is written only if the system is spin polarized (non-collinear magnetism). It has the same form as "sym.out".
Spex reads the file "spex.sym" if it exists and "sym.out" otherwise. After the ``PLUSSOC`` calculation, a subsequent
Spex run will read the new input data, now including SOC. (The keyword ``PLUSSOC`` must be removed for this new run, otherwise
Spex stops with an error, since it cannot add SOC to a solution that contains it already.)
......
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