From f3dfd1bc6a0404e2c184997b58655dbca5b2a032 Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Thu, 7 May 2020 13:49:41 +0200 Subject: [PATCH] added Wien2k doc link --- doc/guide/soc.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/guide/soc.rst b/doc/guide/soc.rst index 3491c2e0..47356af6 100644 --- a/doc/guide/soc.rst +++ b/doc/guide/soc.rst @@ -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. 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 `_ . 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 ~~~~~~~~~~~~~~~~~~~~~~~~~