From 8cd2a73ae2e401a1b79ecd497ab018f6e58a47f1 Mon Sep 17 00:00:00 2001 From: Manuel Zingl Date: Mon, 9 Nov 2015 10:01:37 +0100 Subject: [PATCH] [transp] Update doc. --- doc/guide/transport.rst | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/doc/guide/transport.rst b/doc/guide/transport.rst index 0ef2e244..4f98f930 100644 --- a/doc/guide/transport.rst +++ b/doc/guide/transport.rst @@ -1,6 +1,6 @@ .. _Transport: -Transport calculations +Transport calculations test ====================== Formalism @@ -65,7 +65,10 @@ The basics steps to calculate the matrix elements of the momentum operator with 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. -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. +The optics energy window should be chosen according to the window used for :program:`dmftproj`. Note that the current version of the transport code uses only the smaller +of those two windows. However, keep in mind that the optics energy window has to be specified in absolute values and NOT relative to the Fermi energy! +You can read off the Fermi energy from the :file:`case.scf2` file. Please do not set the optional parameter NBvalMAX in :file:`case.inop`. +Furthermore it is necessary to set line 6 to "ON" and put a "1" in the following line to enable the printing of the matrix elements to :file:`case.pmat`. Using the transport code