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added Wien2k doc link

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Alexander Hampel 2020-05-07 13:49:41 +02:00 committed by GitHub
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doc/guide/soc.rst
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@ -19,7 +19,7 @@ The treatment of SOC in the VASP package is fundamentally different to the way W
Therefore, this guide describes how to do an SOC calculation using the Wien2k DFT package. Therefore, this guide describes how to do an SOC calculation using the Wien2k DFT package.
First, a Wien2k calculation including SOC has to be performed. First, a Wien2k calculation including SOC has to be performed.
For details, we refer the reader to the documentation of Wien2k. As a matter of fact, we need the output for the DFT band structure for both spin directions explicitly. That means that one needs to do a spin-polarised DFT calculation with SOC, but, however, with magnetic moment set to zero. In the Wien2k initialisation procedure, one can choose for the option -nom when ``lstart`` is called. This means that the charge densities are initialised without magnetic splitting. The SOC calculation is then performed in a standard way as described in the Wien2k manual. For details, we refer the reader to the `documentation of Wien2k <http://susi.theochem.tuwien.ac.at/reg_user/textbooks/>`_ . As a matter of fact, we need the output for the DFT band structure for both spin directions explicitly. That means that one needs to do a spin-polarised DFT calculation with SOC, but, however, with magnetic moment set to zero. In the Wien2k initialisation procedure, one can choose for the option -nom when ``lstart`` is called. This means that the charge densities are initialised without magnetic splitting. The SOC calculation is then performed in a standard way as described in the Wien2k manual.
Performing the projection Performing the projection
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