From 4649b2142ccf647860809c67d7b4cbbb30349157 Mon Sep 17 00:00:00 2001 From: Manuel Zingl Date: Wed, 18 Oct 2017 13:11:39 +0200 Subject: [PATCH] Doc modifications regarding issue #80 --- doc/guide/conversion.rst | 15 +++++++++++---- doc/guide/images_scripts/LaVO3_w90.inp | 14 +++++++------- doc/guide/images_scripts/case.hk | 16 ++++++++-------- 3 files changed, 26 insertions(+), 19 deletions(-) diff --git a/doc/guide/conversion.rst b/doc/guide/conversion.rst index 16573cd0..ae4804ff 100644 --- a/doc/guide/conversion.rst +++ b/doc/guide/conversion.rst @@ -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:: diff --git a/doc/guide/images_scripts/LaVO3_w90.inp b/doc/guide/images_scripts/LaVO3_w90.inp index 11ed8336..2cc1c08d 100644 --- a/doc/guide/images_scripts/LaVO3_w90.inp +++ b/doc/guide/images_scripts/LaVO3_w90.inp @@ -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 diff --git a/doc/guide/images_scripts/case.hk b/doc/guide/images_scripts/case.hk index 8ac875df..d216063f 100644 --- a/doc/guide/images_scripts/case.hk +++ b/doc/guide/images_scripts/case.hk @@ -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