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Small change to doc and faq added regarding optics

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Manuel Zingl 2015-10-12 14:09:03 +02:00
parent c2b45180f0
commit 0a07681455
2 changed files with 7 additions and 1 deletions
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6
doc/faqs/faqs.rst
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@ -20,6 +20,12 @@ the parameters as desired.
.. literalinclude:: plotting_spaghettis.py .. literalinclude:: plotting_spaghettis.py
x optic does not write a case.pmat file
---------------------------------------
Make sure that you set line 6 to "ON" and put a "1" to the following line.
The "1" is undocumented in Wien2k, but needed to have `case.pmat` written.
However, we are working on reading directly the `case.mommat2` file.
Why is my calculation not working? Why is my calculation not working?
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2
doc/guide/transport.rst
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@ -65,7 +65,7 @@ The basics steps to calculate the matrix elements of the momentum operator with
6) Run `x optic`. 6) Run `x optic`.
Additionally the input file :file:`case.inop` is required. A detail description on how to setup this file can be found in the Wien2k user guide [#userguide]_ on page 166. Additionally the input file :file:`case.inop` is required. A detail description on how to setup this file can be found in the Wien2k user guide [#userguide]_ on page 166.
Here the energy window can be chosen according to the window used for :program:`dmftproj`. However, keep in mind that energies have to be specified in absolute values! Furthermore it is important to set line 6 to ON for printing the matrix elements to the :file:`.pmat` file. Here the energy window can be chosen according to the window used for :program:`dmftproj`. However, keep in mind that energies have to be specified in absolute values! Furthermore it is important to set line 6 to "ON" and a "1" in the next line for printing the matrix elements to the :file:`.pmat` file.
Using the transport code Using the transport code