Commit 32185ffa authored by Daniel Wortmann's avatar Daniel Wortmann
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Modified Documentation in mkdocs

parent ff82e278
......@@ -11,8 +11,8 @@ If you manage to compile on some system that can be of general interest, please
* [How to adjust to your configuration](#how-to-adjust-the-configuration)
* [Running the automatic tests](#ci-tests)
#Quick guide
Quick guide
============
If you are extremely lucky (and/or your system is directly supported by us) installation can be very simple:
* run the configuration script `'PATH_TO_SOURCE_CODE/configure.sh`. You can do that in any directory in which the 'build' directory should be created. The script accepts some useful arguments, you can run the script with `configure.sh -h` to get a list of supported arguments.
......@@ -29,8 +29,8 @@ Usually only the serial or the MPI version will be build. You can run the MPI-ve
You might want to [run the automatic tests](#ci-tests).
#Requirements
Requirements
=========
There are a couple of external dependencies in the build process of FLEUR.
**Required are:**
......@@ -51,8 +51,8 @@ FLEUR can benefit significantly if the following further software components are
You should also check the output of `configure.sh -h` for further dependencies and hints.
#Configure
Configure
=======
The `configure.sh` script found in the main FLEUR source directory can (and should) be used to start the configuration of FLEUR.
It is called as
......@@ -84,7 +84,8 @@ fine-tuning is needed. In particular you might have to:
* provide hints on which compiler to use
* provide hints on how to use libraries.
## Setting of the compiler to use
Setting the compiler to use
-------------
By defining the environment variables FC and CC to point to the Fortran and C compiler you can make sure that cmake uses the correct compilers. E.g. you might want to say
`export FC=mpif90`.
......@@ -96,25 +97,23 @@ This should be done using the `-flag` option to `configure.sh`. So for example y
In general for a compiler [not known](#compilers) in cmake/compilerflags.cmake you need at least an option to specify the promotion of standard real variables to double precision (like the `-r8`). But additional switches can/should be used.
###Adding include directories
### Adding include directories
For libraries with a Fortran-90 interface, ELPA, HDF5, MAGMA, ... you probably will have to give an include path. This can
be achieved using the `-includedir` option. So you might want to say something like
`configure.sh -includedir SOMEPATH`
###Adding linker flags
### Adding linker flags
To add flags to the linker you can do
* add a directory in which the linker looks for libraries with `-libdir SOMEDIR`
* add the corresponding link option(s) with e.g. `-link "-lxml2;-llapack;-lblas"`. Please note that the specification is different from the compiler switches as different switches are separated by ';'.
### Further options:
Further options:
------
There are more options you might find useful. Please
check `configure.sh -h` for a list.
##Compilers
Compiler specifics
-------
FLEUR is known to work with the following compilers:
**INTEL**:
......@@ -135,11 +134,10 @@ GFortran is knwon to work with versions newer thant 6.3.
**PGI:**
The PGI compilers also can compile FLEUR. Here you need ad least version 18.4 but might still run into some problems.
#CI-Tests
CI-Tests
=========
After the build was finished you might want to run the automatic test.
Just type `ctest` in the build directory for this purpose.
......
......@@ -12,7 +12,7 @@ In most cases you will first run the [input generator](inpgen.md) to create an [
Please note that fleur/fleur_MPI will always read its setting from an inp.xml file in the current directory.
Command line options
------------------
======
The run-time behaviour of FLEUR can be modified using command line switches. You should understand that these switches modify the way FLEUR might operate or in some cases determine what FLEUR actually does. If you want to change the calculation setup you should modify the [inp.xml](xmlio.md) file.
Here we document the most relevant command line options. For a full list of available options, please run
......@@ -45,11 +45,11 @@ Here we document the most relevant command line options. For a full list of avai
* Further options might be available, check `fleur -h` for a list.
Environment Variables
Environment Variables
-----------------------
There are basically two environments variables you might want to change when using FLEUR.
# OMP_NUM_THREADS
### OMP_NUM_THREADS
As FLEUR uses OpenMP it is generally a good idea to consider adjusting OMP_NUM_THREADS to use
all cores available. While this might happen automatically in you queuing system you should check if you use
......@@ -58,7 +58,7 @@ appropriate values. Check the output of FLEUR to standard out.
So you might want to use `export OMP_NUM_THREADS=2` or something similar.
#juDFT
### juDFT
You can use the juDFT variable to set command line switches that do not require an additional argument. For example
......@@ -69,12 +69,12 @@ would run FLEUR with these command line switches.
Hybrid MPI/OpenMP Parallelization
------------------------
===============
The efficient usage of FLEUR on modern supercomputers is ensured by hybrid MPI/OpenMP parallelization. The k-point loop and the eigenvector problem
are parallelized via MPI (Message Passing Interface). In addition to that, every MPI process can be executed on several computer cores with shared memory,
using either OpenMP (Open Multi-Processing) interface or multi-threaded libraries.
#MPI parallelization
### MPI parallelization
* The k-point parallelisation gives us increased speed when making calculations with large k-point sets.
* The eigenvector parallelisation gives us an additional speed up but also allows us to tackle larger systems by reducing the amount of memory that we use with each MPI process.
......@@ -82,7 +82,7 @@ Depending on the specific architecture, one or the other or both levels of paral
http:/images/Parallel.gif
##k-point Parallelisation
### k-point Parallelisation
This type of parallelization is always chosen, if the number of k-points (K) is a multiple of the number of MPI processes (P). If K/P is not integer, a mixed parallelization will be attempted and M MPI processes will work on a single k-point, so that K.M/P is integer. This type of parallelization
can be very efficient, because all three most time-consuming parts of the code (Hamiltonian matrix setup, diagonalization and generation of the new charge density) are independent for different k-points and there is no need to communicate during the calculation. That is why this type of parallelization is fine,
......@@ -96,7 +96,7 @@ of the speedup from the ideal.
(NaCl, 64 atoms, 216 k-points) on a computer cluster (Intel E5-2650V4, 2.2 GHz).
Execution time of one iteration is 3 hours 53 minutes.
##Eigenvector Parallelization
### Eigenvector Parallelization
If the number of k-points is not a multiple of the number of MPI processes, every k-point will be parallelized over several MPI processes. It might be necessary
to use this type of parallelization to reduce the memory usage per MPI process, i.e. if the eigenvalue-problem is too large. This type of parallelization depends
......@@ -111,7 +111,7 @@ to use HDF library if needed.
Test system: CuAg (256 atoms, 1 k-point). Memory usage was measured on
the CLAIX supercomputer (Intel E5-2650V4, 2.2 GHz, 128 GB per node)
## OpenMP parallelization
### OpenMP parallelization
Modern HPC systems are usually cluster systems, i.e. they consist of shared-memory computer nodes connected through a communication network.
It is possible to use the distributed-memory paradigm (that means MPI parallelization) also inside the node, but in this case the memory available
for every MPI process will be considerably smaller. Imagine you use a node with 24 cores and 120 GB memory. If you start one MPI process it will get
......@@ -124,7 +124,7 @@ from this type of parallelization, you would need ELPA and multithreaded MKL lib
Timing measurements of the GaAs system (512 atoms) on the CLAIX supercomputer
(Intel E5-2650V4, 2.2 GHz, 24 cores per node, 128 GB per node).
## Parallel execution: best practices
### Parallel execution: best practices
Since there are several levels of parallelization available in FLEUR: k-point MPI parallelization, eigenvalue MPI parallelization and multi-threaded
parallelization, it is not always an easy decision, how to use the available HPC resources in the most effective way: how many nodes does one need,
how many MPI processes per node, how many threads per MPI process. First of all, if your system contains several k-point, choose the number of MPI
......
......@@ -19,46 +19,16 @@ Within the [MaX project](http://www.max-centre.eu) we created a series of FLEUR-
* [FLEUR MaX Release 1 of Version 0.27](http://www.flapw.de/pm/uploads/FLEUR/fleurMaXR1.tgz) Current as of 31/08/2016
Quantum Mobile -- A virtual machine with all MaX-codes and AiiDA installed can be found on [Github](https://github.com/marvel-nccr/quantum-mobile/releases).
There is also a page with a few [[BinariesDownloads| precompiled binaries]].
After downloading the source we strongly recommend to have a look at the [[User-Documentation/Documentation]].
http://www.flapw.de/pm/datapool/pics/linie_570.jpg
Accessing the GITLAB
------------------
The source code of FLEUR can also be found at the [Fleur GitLab](https://iffgit.fz-juelich.de/fleur/fleur). This includes all the versions mentioned above as well as the most recent snapshots and development branches.
[+ Releases of older FLEUR versions: +]
(You have to [[Main.Registration|register]] first to obtain a userID for these Downloads)
[+ Here you can download the FLEUR code +]
* [[http://www.flapw.de/WIKI-links/v22.tar.gz | Version 0.22]] Current as of 26/10/2001
* [[http://www.flapw.de/WIKI-links/v23.tar.gz | Version 0.23]] Current as of 25/02/2005
* [[http://www.flapw.de/WIKI-links/v24_NIC.tgz | Version 0.24]] Current as of 14/02/2006 (Version used at NIC winterschool 2006)
* [[http://www.flapw.de/WIKI-links/v25.tgz | Version 0.25]] Current as of 05/07/2006
* [[http://www.flapw.de/WIKI-links/v26e.tgz | Version 0.26]] Current as of 02/02/2017 ([[VesNotes | update]] v0.26e)
[+ Useful helpers +]
More ....
-------------
Quantum Mobile -- A virtual machine with all MaX-codes and AiiDA installed can be found on [Github](https://github.com/marvel-nccr/quantum-mobile/releases).
* [[http://www.flapw.de/WIKI-links/scripts.tgz | Scripts archive]] Current as of Feb 15, 2005
->Please note that assembly of these script is a task i.tgz Version 0.25n progress.
->The contents of this archive are preliminary and may change with time.
->Currently, it contains: \
scripts [[Symmetry Of Bands | band3xmgr]] and [[User-Documentation.CalculatingTheBandStructure | kptsgen.pl]], program [[User-Documentation.SortingBandsInABandStructurePlot | sortbands.f.]]
* [[http://www.flapw.de/WIKI-links/Sso-08-2009.tar.gz | Archive]] Current as of Sep 16, 2009
-> containing an external program for the analysis of the SOC matrix elements when calculating [[User-Documentation.SsoHowto | spin-spirals + SOC]].
There is also a page with a few [precompiled binaries](binaries.md).
[+ Beta versions +]
After downloading the source we strongly recommend to have a look at the [Documentation](Docu-Main.md).
* [[http://www.flapw.de/WIKI-links/v25g.tgz | Version 0.25g]] Current as of 08/06/2009 \
(last [[Bug-fixes | bugfix]] from 24/02/2010)
* [[http://www.flapw.de/WIKI-links/v26b.tgz | Version 0.26b]] Version as of 06/12/2011 \
(containing complete wannier-part, [[Bug-fixes | bugfixes]] and some new functionality)
* [[http://www.flapw.de/WIKI-links/v26d.tgz | Version 0.26d]] Version as of 26/10/2012 \
(including spin-spirals & SOC, some new functionality for inpgen and [[Bug-fixes | bugfixes]])
* [[http://www.flapw.de/WIKI-links/wann_v25h.tgz | Wannier-version 0.25h]] Current as of 20/11/2009
* [[http://www.flapw.de/WIKI-links/fleur_v27_beta.tgz| Beta Version 0.27]] Current as of 19/09/2014 (includes new IO module with the option to keep more data in memory and first OpenMP parallel parts)
# Welcome to the FLEUR-project
Welcome to the FLEUR-project
===========================
This is the homepage of FLEUR, a feature-full, freely available FLAPW (full potential linearized augmented planewave) code, based on density-functional theory.
---
The FLAPW-Method (Full Potential Linearized Augmented Plane Wave Method) is an all-electron method which within density functional theory is universally applicable to all atoms of the periodic table and to systems with compact as well as open structures. It is widely considered to be the most precise electronic structure method in solid state physics.
---
FLEUR is one of the flagship codes of the MaX-Centre of Excellence. Within MaX we aim at creating a new FLEUR version fit for the challenges of high-throughput and exascale computing.
[![MaX-logo](img/MaX.png)](http://www.max-centre.eu)
Please feel free to [download](downloads.md) and [run our code](Docu-Main.md).
[![MaX-logo](img/MaX.png)](http://www.max-centre.eu)
Fleur is part of the [juDFT family](http://www.judft.de) of codes developed in Jülich.
<video width="640" height="300" preload="auto" autoplay="autoplay" controls="controls" >
<source src="https://www.flapw.de/pm/uploads/Main/fleur.mp4" type="video/mp4" />
<source src="https://www.flapw.de/pm/uploads/Main/fleur.webm" type="video/webm" />
<p class="novideo"></p>
</video>
[Downloading FLEUR](downloads.md)
--------------------------
To obtain FLEUR have a look at out [download page](downloads.md)
Support for FLEUR-users
------------------
We have established a mailing list for all users and developers of the FLEUR code. To subscribe to the list simply send a mail to <fleur-join@fz-juelich.de>.
FLEUR development team
----------------------
FLEUR is mainly developed at the Forschungszentrum Jülich at the Institute of Advanced Simulation and the Peter Grünberg Institut.
[Impressum](about.md)
no_toc:on
<script src="//katacoda.com/embed.js"></script>
<div id="katacoda-scenario-1"
data-katacoda-id="wortmann/fleur_install"
data-katacoda-color="004d7f"
style="height: 700px; padding-top: 2px;"></div>
no_toc:on
<script src="//katacoda.com/embed.js"></script>
<div id="katacoda-scenario-1"
data-katacoda-id="wortmann/first_calculation"
data-katacoda-color="004d7f"
style="height: 700px; padding-top: 2px;"></div>
Installation of FLEUR
-------------------
<script src="//katacoda.com/embed.js"></script>
<div id="katacoda-scenario-1"
data-katacoda-id="wortmann/fleur_install"
data-katacoda-color="004d7f"
style="height: 600px; padding-top: 20px;"></div>
Online tutorials
===========================
First calculation
------------------
We provide some online-tutorial using [KataCoda](http://www.katacoda.com). You might use
the [KataCoda-Site for FLEUR](http://www.katacoda.com/wortmann) or the list below to
access the tutorials.
<script src="//katacoda.com/embed.js"></script>
<div id="katacoda-scenario-1"
data-katacoda-id="wortmann/first_calculation"
data-katacoda-color="004d7f"
style="height: 600px; padding-top: 20px;"></div>
# Install Fleur
A short tutorial demonstrating how to install FLEUR from its Git source can be found [here](katacoda1.md)
# First Calculation
A simple Si bulk calculation is performed [here](katacoda2.md)
#Support for FLEUR-users
We have established a mailing list for all users and developers of the FLEUR code. To subscribe to the list simply send a mail to <fleur-join@fz-juelich.de>.
\ No newline at end of file
......@@ -2,8 +2,7 @@
========================
In analogy to the conventional inp file a default inp.xml file is generated by the [[Inp-FileGenerator | inp-file generator]] as long as it is not invoked with the -old command line switch. To generate an inp.xml file providing a list of k points and the symmetry operations one can invoke the inp-file generator with the -explicit switch.
Example inp.xml file
----------------------
# Example inp.xml file
```xml
<?xml version="1.0" encoding="UTF-8" standalone="no"?>
<fleurInput fleurInputVersion="0.27">
......@@ -62,7 +61,8 @@ Example inp.xml file
Being an XML file inp.xml starts with some general XML information in line 1. The rest of the file is enclosed in the <fleurInput> element that carries as an attribute the version number of the input file format. Within <fleurInput> the input file consists of several sections to be discussed in detail below.
# Comment section
## Comment section
```xml
<comment>
alpha Si
......@@ -70,7 +70,7 @@ Being an XML file inp.xml starts with some general XML information in line 1. Th
```
The comment section is optional. It encloses a simple line of text that is written out as part of the inp.xml into the out.xml file.
#Constants section
## Constants section
```XML
<constants>
<constant name="myConst" value="5.1673552752"/>
......@@ -78,7 +78,7 @@ The comment section is optional. It encloses a simple line of text that is writt
```
The constants section is optional and not part of the example inp.xml file shown above. It can be used to define constants that can then be used in other parts of the XML input file, e.g., the lattice setup or the declaration of the atom positions. The constants element may enclose multiple constant definitions. Each one has to provide the name and value of the respective constant.
#Calculation Setup section
# Calculation Setup section
```XML
<calculationSetup>
<cutoffs Kmax="3.70000000" Gmax="11.00000000" GmaxXC="9.20000000" numbands="0"/>
......@@ -156,7 +156,7 @@ The calculation setup section covers the input of general numerical parameters c
| |ellow | |
| |elup | |
#Unit cell section
# Unit cell section
```
<cell>
<symmetryFile filename="sym.out"/>
......@@ -171,7 +171,7 @@ The calculation setup section covers the input of general numerical parameters c
```
The unit cell section covers the declaration of the symmetry operations available in the unit cell and the definition of the lattice vectors.
##Definition of the Bravais lattice in the XML input file
## Definition of the Bravais lattice in the XML input file
In the XML input file lattices for bulk or film unit cells can be defined in the unit cell section. The type of unit cell is selected by using either the BulkLattice or the FilmLattice XML elements. The definition of the details of the lattice is in both cases similar. The lattice vectors are given in atomic units (bohr radii). For the bulk lattice the following examples illustrate the different options to declare the shape of the unit cell:
......@@ -235,7 +235,7 @@ The vacuum energy parameters are also defined in the filmLattice XML element. Th
```
Of course, film lattices can also be defined by naming the type of 2D lattice and providing the lattice constants. In comparison to the bulk lattice the <c> lattice constant does not have to be provided as it is given by dVac.
#Declaration of the unit cell symmetry in the XML input
## Declaration of the unit cell symmetry in the XML input
For certain calculations it is required not to exploit the full symmetry a unit cell provides. Fleur therefore gives the user control over the symmetry operations used by the code. It is possible to modify the full set of symmetry operations written out by the input generator. In the unit cell section of the XML input there are three ways of defining which symmetry operations are to be used. The method is selected by providing one of three possible XML elements:
......@@ -360,7 +360,7 @@ With the XML element symmetry it is possible to define the symmetries by providi
The symmetryOperations element allows to specify each symmetry operation directly. Each symmetry operation is given by a matrix of three rows and four columns, where the last column is a translation vector needed for nonsymmorphic symmetries. If the input file generator is invoked with the -explicit command line switch this form of declaring the symmetry operations is used in the inp.xml file.
#Setup of the k point set
# Setup of the k point set
To define the k point set used for the calculation three alternatives are provided. Additionally the XML input provides a way of defining the k point path for band structure calculations. The different means of setting the k point set are selected by providing one of three possible XML elements in the bzIntegration part of the calculation setup section. The following examples illustrate each of these elements:
......@@ -421,7 +421,7 @@ If a special k point path deviating from the default one should be used this can
```
The two or more specialPoints defined in this way replace the high-symmetry k points in the generation of the k point path. Again for each specialPoint the three coordinates in the Brillouin zone have to be provided. Additionally a name should be set with the associated attribute.
#Exchange correlation functional section
# Exchange correlation functional section
```XML
<xcFunctional name="pbe" relativisticCorrections="F"/>
```
......@@ -447,7 +447,7 @@ The exchange correlation functional section consists of a single xml element wit
`relativisticCorrections="F"`
A boolean switch used to activate [optional relativistic corrections according to MacDonnald-Vosko](http://dx.doi.org/10.1088/0022-3719/12/15/007).
#Atom species section
# Atom species section
```XML
<atomSpecies>
<species name="Si-1" element="Si" atomicNumber="14" coreStates="2" magMom=".00000000" flipSpin="T">
......@@ -512,7 +512,7 @@ A species element contains other elements to determine its numerical parameters.
| |n |The main quantum number for this LO |
| |eDeriv |The energy derivative of the additional radial function introduced with this LO. This is by default 0 to obtain conventional LOs. For HDLOs it has to be set to a finite positive integer value. |
##Local orbital setup
## Local orbital setup
In Fleur a local orbital (LO) is given by an energy parameter, an angular momentum quantum number, and a definition of the kind of radial function used to construct the LO. Within the inp.xml file LOs are defined for certain species within the atom species section. Some examples for such definitions are:
......@@ -551,7 +551,7 @@ The kind of the additional radial function is given by the eDeriv attribute. If
* For the representation of unoccupied states local orbitals on the basis of the HELO -(l+1) criterion have been used by [Betzinger et al.](http://dx.doi.org/10.1103/PhysRevB.83.045105)
* An analysis about the usefulness of different types of local orbitals to eliminate the linearization error for the representation of valence electrons has been performed by [Michalicek et al.](http://dx.doi.org/10.1016/j.cpc.2013.07.002)
#Setup of the electron configurations
## Setup of the electron configurations
Within each species in the atom species section an electronConfig element can be defined. This is used to declare which electron states are to be treated within the core electron framework and which have to be considered in the valence electron framework. Furthermore, occupations for the different electron states are set here. The electronConfig element is optional and only required if a setup differing from the default for the respective atom shall be considered. The following example demonstrates how an electron configuration is set:
......@@ -582,7 +582,7 @@ In the valenceConfig element a similar list of electron states has to be provide
For each of the listed states that is not fully occupied a stateOccupation element has to be set. In it the state attribute selects the respective states. The spinUp and spinDown attributes are used to define the number of electrons in the two spin channels.
#Atom groups section
# Atom groups section
```XML
<atomGroups>
<atomGroup species="Si-1">
......@@ -613,7 +613,7 @@ Each atom group element encloses certain other elements:
The atom positions are defined within each atomGroup of symmetry equivalent atoms in the atom groups section of the input file. They can be provided as relative or film positions:
###Relative positions
## Relative positions
```XML
<atomGroup species="W-1">
......@@ -624,7 +624,7 @@ The atom positions are defined within each atomGroup of symmetry equivalent atom
```
Typically for bulk materials the atom positions are provided in relative coordinates as fractions of the three lattice vectors. For this the relPos XML element is used. In the example the atom group consists of two atoms at two different positions. The first one is the representative atom. As shown the relative coordinates are provided as three numbers within the relPos element. Note that each coordinate can also be provided by a short mathematical expression that does not contain any spaces, e.g., 1.0/4.0.
###Film positions
## Film positions
```XML
<atomGroup species="W-2">
......@@ -636,7 +636,7 @@ Typically for bulk materials the atom positions are provided in relative coordin
For calculations on films the atom positions are provided within the filmPos element. Here, the first two of the coordinates are relative, while the third coordinate in the direction normal to the film plane is absolute and in atomic units (Bohr radii).
#Output section
## Output section
```XML
<output dos="F" band="F" vacdos="F" slice="F">
<checks vchk="F" cdinf="F" disp="F"/>
......@@ -696,7 +696,7 @@ If an attribute of the output element is set to true the associated enclosed ele
|coreSpectrum | |See the page on the [[coreSpectrumSetup|core spectrum setup]] for details. |
# Setup of non-collinear magnetism in the XML input file
## Setup of non-collinear magnetism in the XML input file
To configure a Fleur calculation incorporating non-collinear magnetism, some parameters have to be set in the calculation setup section and further parameters have to be set for each atomGroup in the atom groups section. In each of these sections nocoParams elements have to be added. Templates with default parameters are generated by using the input generator with the -explicit command line option.
......@@ -739,7 +739,7 @@ The following attributes have to be set here:
|b_cons_x,b_cons_y | These are the constraint fields in x and y direction. They are determined self-consistently if l_constr is set to true. |
#Setup of LDA+U calculations
## Setup of LDA+U calculations
To amend the description of electron correlations in local and semilocal XC functionals, up to 4 Hubbard U parameters can be defined for each species in the atom species section. For this optional ldaU XML elements have to be inserted into the respective section below the energyParameters, electronConfig, and nocoParams entries and above the lo entries. The following example demonstrates how an ldaU element looks like:
......@@ -769,14 +769,14 @@ Whenever a Hubbard U parameter is added to an atom not only the density has to b
If the ldaU XML element in the calculation setup section is not present all parameters that can be set in it have their default values.
##Further reading
## Further reading
* The LDA+U method has been developed by [Anisimov et al.](http://dx.doi.org/10.1088/0953-8984/9/4/002)
* The implementation of LDA+U in Fleur is similar to the one proposed by [Shick et al.](https://doi.org/10.1103/PhysRevB.60.10763)
* A comparison between the around mean field limit and the atomic limit is available in an article by [Petukhov et al.](https://doi.org/10.1103/PhysRevB.67.153106)
#Setup of core spectrum calculations for EELS in the XML input file
## Setup of core spectrum calculations for EELS in the XML input file
In the output section it can be specified that a core spectrum has to be calculated. For this the attribute coreSpec has to be set to "T" and in the output section
the optional xml element coreSpectrum has to be defined analogously to the following example:
......@@ -805,7 +805,7 @@ the optional xml element coreSpectrum has to be defined analogously to the follo
In the edgeIndices element a list of space separated indices has to be provided.
# Using the force-theorem in FLEUR calculations
## Using the force-theorem in FLEUR calculations
Fleur has the option to calculate some properties using the force-theorem.
In such calculations the last self-consistency iteration (or the only iteration if itmax=1) is replaced by a loop in which the eigenvalue sum for different configurations at a fixed potential are calculated.
......@@ -820,7 +820,7 @@ This is controlled by a special section in the inp.xml file to be inserted after
Here several different modes are possible. Exactly one should be present:
##Magnetic Anisotropy Energy MAE
### Magnetic Anisotropy Energy MAE
```XML
<MAE theta="0.0 0.1*Pi" phi="0.0 0.2*Pi" />
```
......@@ -828,7 +828,7 @@ Here several different modes are possible. Exactly one should be present:
This is a simple mode to estimate the magnetocyrstalline anisotropy energy. A loop over different spin-quantization directions is performed. A list of angles should be given.
Please note that the number of "theta" and "phi" angles must of course be the same.
##Spin-Spiral Dispersion
### Spin-Spiral Dispersion
```XML
<spinSpiralDispersion>
<q> 0.0 0.0 0.0 </q>
......@@ -839,7 +839,7 @@ Please note that the number of "theta" and "phi" angles must of course be the sa
This is a simple mode to calculate a spin-spiral dispersion for several q-values.
Please note that the first q-Vector given will overwrite the q-vector specified in the '''qss'''-tag given in the '''nocoParams'''.
##Dzyaloshinskii Moriya Interaction
### Dzyaloshinskii Moriya Interaction
```XML
<DMI theta="0.0 0.1*Pi" phi="0.0 0.2*Pi" >
<qVectors>
......@@ -853,7 +853,7 @@ This mode is actually slightly different from the modes above as it actually doe
order perturbation theory to estimate the effect of spin-orbit coupling on a spin-spiral calculation. Hence you can specify here a list of q-vectors as well as different angles
for the magnetisation.
#Structure relaxations with FLEUR
## Structure relaxations with FLEUR
**ATTENTION: this documentation describes work in progress. Your version might not support it yet**
......@@ -927,8 +927,6 @@ displacements and it will decrease them if necessary. Hence you have to make sur
considered converged or you might be stuck with a configuration limited by the size of your MT-spheres.
External electric and magnetic fields
-------
## Magnetic fields
* **Note: these are simple Zeeman terms added to the potential, not proper B-fields**
* **Note2: the fields are not taken into account when calculating the density-potential integrals which enter the total energy.**
......@@ -953,7 +951,7 @@ There are two options to apply B-Fields:
</species>
```
## Implementation of Electric Fields in FLEUR
## Electric Fields in FLEUR
Here, we describe how to put a metallic system in an electric field. For the
actual application you might want to jump to see the [[#file_settings | input file settings ]].
......@@ -1049,7 +1047,7 @@ The following attributes are provided:
* **---** denotes the end of the vacuum; an exponential decay to zero is assumed in the integrals when going from z = z1 + delz*nmz to infinity. The value delz*nmz is hard-wired to 25 a.u. (= 13.229430 Å); the number of steps 'nmz' to 250, i.e. 0.1 a.u. steps. Up to "nmzxy" g'_||_' =/= are taken into account; this zone extends to delz*nmzxy, which is set to 10 a.u. (nmzxy = 100).
###Placing asymmetric fields
### Placing asymmetric fields
Sometimes, it might be useful to place a thin film in an antisymmetrc or even asymmetric field. Since this requires to place charges of opposite sign on both sides of the film, it is necessary to provide additional input in the <fields> tag as mentioned above. It allows to place the film into a condenser that creates the electric field like that:
......
......@@ -2,10 +2,9 @@ site_name: FLEUR
repo_url: https://iffgit.fz-juelich.de/fleur/fleur/
site_url: https://www.flapw.de/s/
repo_name: GIT
edit_url: edit/develop/docs/mkdocs/
edit_uri: edit/develop/docs/mkdocs/docs/
nav:
- Welcome: index.md
- Further support: support.md
- User Guide:
- Overview: Docu-Main.md
- Installation: Install.md
......@@ -24,4 +23,5 @@ nav:
plugins:
- search
theme:
name: cosmo
name: cerulean
custom_dir: tutorial_scheme
{% extends "base.html" %}
{% block content %}
{% if page.meta.no_toc %}
<div class="col-md-12" role="main">{% include "content.html" %}</div>
{% else %}
<div class="col-md-3">{% include "toc.html" %}</div>
<div class="col-md-9" role="main">{% include "content.html" %}</div>
{% endif %}
{% endblock %}
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