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Doc modifications regarding issue #80

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Manuel Zingl 2017-10-18 13:11:39 +02:00
parent 3f7b9f6843
commit 4649b2142c
3 changed files with 26 additions and 19 deletions
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15
doc/guide/conversion.rst
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@ -258,7 +258,8 @@ In addition to the more complicated Wien2k converter,
:program:`DFTTools` contains also a light converter. It takes only
one inputfile, and creates the necessary hdf outputfile for
the DMFT calculation. The header of this input file has a defined
format, an example is the following:
format, an example is the following (do not use the text/comments in your
input file):
.. literalinclude:: images_scripts/case.hk
@ -376,7 +377,7 @@ Once these two files are available, one can use the converter as follows::
Converter.convert_dft_input()
The converter input :file:`seedname.inp` is a simple text file with
the following format:
the following format (do not use the text/comments in your input file):
.. literalinclude:: images_scripts/LaVO3_w90.inp
@ -401,7 +402,13 @@ Currently implemented options are:
Inside :file:`seedname.inp`, it is crucial to correctly specify the
correlated shell structure, which depends on the contents of the
:program:`wannier90` output :file:`seedname_hr.dat` and on the order
of the MLWFs contained in it.
of the MLWFs contained in it. In this example we have four lines for the
four V atoms. The MLWFs were constructed for the t\ :sub:`2g` subspace, and thus
we set ``l`` to 2 and ``dim`` to 3 for all V atoms. Further the spin-orbit coupling (``SO``)
is set to 0 and ``irep`` to 0.
As in this example all 4 V atoms are equivalent we set ``sort`` to 0. We note
that, e.g., for a magnetic DMFT calculation the correlated atoms can be made
inequivalent at this point by using different values for ``sort``.
The number of MLWFs must be equal to, or greater than the total number
of correlated orbitals (i.e., the sum of all ``dim`` in :file:`seedname.inp`).
@ -414,7 +421,7 @@ the first indices correspond to the correlated shells (in our example,
the V-t\ :sub:`2g` shells). Therefore, the MLWFs corresponding to the
uncorrelated shells (if present) must be listed **after** those of the
correlated shells.
With the :program:`wannier90` code, this can be achieved this by listing the
With the :program:`wannier90` code, this can be achieved by listing the
projections for the uncorrelated shells after those for the correlated shells.
In our `Pnma`-LaVO\ :sub:`3` example, for instance, we could use::

14
doc/guide/images_scripts/LaVO3_w90.inp
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@ -1,7 +1,7 @@
0 6 4 6
8.0
4
0 0 2 3 0 0
1 0 2 3 0 0
2 0 2 3 0 0
3 0 2 3 0 0
0 6 4 6 # specification of the k-mesh
8.0 # electron density
4 # number of atoms
0 0 2 3 0 0 # atom, sort, l, dim, SO, irep
1 0 2 3 0 0 # atom, sort, l, dim, SO, irep
2 0 2 3 0 0 # atom, sort, l, dim, SO, irep
3 0 2 3 0 0 # atom, sort, l, dim, SO, irep

16
doc/guide/images_scripts/case.hk
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@ -1,8 +1,8 @@
64 ! number of k-points
1.0 ! Electron density
2 ! number of total atomic shells
1 1 2 5 ! iatom, isort, l, dimension
2 2 1 3 ! iatom, isort, l, dimension
1 ! number of correlated shells
1 1 2 5 0 0 ! iatom, isort, l, dimension, SO, irep
1 5 ! # of ireps, dimension of irep
64 # number of k-points
1.0 # electron density
2 # number of total atomic shells
1 1 2 5 # atom, sort, l, dim
2 2 1 3 # atom, sort, l, dim
1 # number of correlated shells
1 1 2 5 0 0 # atom, sort, l, dim, SO, irep
1 5 # number of ireps, dim of irep