LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 12:23:41 +01:00
Code Issues Releases Wiki Activity

[doc] small fixes

Browse Source
This commit is contained in:
Alexander Hampel 2023-06-07 10:05:25 -04:00
parent 5ae4949313
commit b79360f6dd
2 changed files with 4 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
doc/guide/conv_elk.rst
View File

@ -115,7 +115,7 @@ The band structure information is converted into TRIQS by using::
Spectral function Energy Contour Plots (Fermi Surfaces) from Elk inputs
-----------------------------------------------------------------
-----------------------------------------------------------------------
Here, we will discuss how to plot the Fermi surface contour or any other non-zero omega spectral function contour plot. The energy eigenvalues, projectors and so on required for the contour plot needs to be outputed from Elk. This is done by using::

7
doc/guide/dftdmft_selfcons.rst
View File

@ -20,8 +20,7 @@ Wien2k + dmftproj
construct the Wannier functions. For this step, see either sections
:ref:`conversion`, or the extensive :download:`dmftproj manual<images_scripts/TutorialDmftproj.pdf>`.
In the following, we discuss how to use the
:ref:`TRIQS <triqslibs:installation>` tools in combination with the Wien2k program.
In the following, we discuss how to use `TRIQS <https://triqs.github.io>`_ in combination with the Wien2k program.
We can use the DMFT script as introduced in section :ref:`singleshot`,
with just a few simple modifications. First, in order to be compatible with the Wien2k standards,
@ -136,8 +135,8 @@ removed. The shell script, in turn, waits for the VASP process and once
the lock file is created it starts a DMFT iteration. The DMFT iteration
must finish by generating a Kohn-Sham (KS) density matrix (file `GAMMA`)
and removing the lock file. The VASP process then reads in `GAMMA`
and proceeds with the next iteration. PLOVasp interface provides a shell-script :program:`vasp_dmft` (in the triqs bin directory):
::
and proceeds with the next iteration. PLOVasp interface provides a shell-script :program:`vasp_dmft` (in the triqs bin directory)::
vasp_dmft [-n <number of cores>] -i <number of iterations> -j <number of VASP iterations with fixed charge density> [-v <VASP version>] [-p <path to VASP directory>] [<dmft_script.py>]
If the number of cores is not specified it is set to 1 by default.