Commit 56372194 authored by Daniel Wortmann's avatar Daniel Wortmann

Removed mkdocs directory for new webpage. This is now a new git-repository...

parent c9c34ab3
......@@ -81,24 +81,6 @@ doxygen:
- triggers
- web
mkdocs:
image: iffregistry.fz-juelich.de/fleur/fleur:mkdocs
stage: html
cache:
paths:
- public
script:
- cd /builds/fleur/fleur/docs/mkdocs ; mkdocs build
- cp tutorial_scheme/color.css site/css/bootstrap-custom.min.css
- mkdir ../../public
- mv site ../../public/site
artifacts:
paths:
- public
# only:
# - schedules
# - triggers
# - web
build-pgi:
image: iffregistry.fz-juelich.de/fleur/fleur:pgi
......
FROM ubuntu
MAINTAINER d.wortmann@fz-juelich.de
RUN apt update && apt install -y \
python-pip
RUN pip install mkdocs mkdocs-bootswatch python-markdown-math
# Welcome to FLEUR
This is the documentation of the [MaX release of FLEUR](https://www.flapw.de/pm/index.php?n=FLEUR.Downloads).
[![MaX-logo](img/MaX.png)](http://www.max-centre.eu)
For older versions of FLEUR you find the
[documentation here](https://www.flapw.de/pm/index.php?n=User-Documentation.OldDocs).
* [Installation of FLEUR](Install.md) including some hints for configuration.
* [Running FLEUR](Running.md) describes the standard workflow to perform a FLEUR calculation.
* [Using the input-generator](inpgen.md) to generate the full input out of a simple file.
* [XML based input-file](xml-inp.md): documentation of the input of FLEUR, its features and hints how to use them.
* [More advanced features](xml-advanced.md) and their use in the XML-input file.
* [The AiiDA interface to FLEUR](http://aiida-fleur.readthedocs.io/en/develop/) can be used to generate, run and store complex workflows.
If you are a more expert user or developer, you might be interested in:
* The [Fleur gitlab repository.](https://iffgit.fz-juelich.de/fleur/fleur/)
* [Information for developers](developers.md) with the doxygen documentation of the source.
* [The doxygen documentation of the source code](https://fleur.iffgit.fz-juelich.de/fleur/html|) You will also find some hints for developing FLEUR there.
* [The coverage analysis](https://fleur.iffgit.fz-juelich.de/fleur/coverage_html) of the source code showing which part of the code are covered by the standard tests.
* Discussion of reasons why v27 gives [differences](v26differences.md) to v26.
* A [Guide/Manual](developers.md) for developers of FLEUR.
Part of the documentation of the Version v0.26 of FLEUR was also made available [here](v26/v26.md).
Configuration and Installation of FLEUR
=========================================
We are aware of the fact that installing FLEUR can be a tricky task on many machines. While we tried to make the process
as userfriendly as possible, there are still a couple of challenges you might encounter. Please check with your system administrator to
see if all requirements for using FLEUR can be fulfilled on your system. For help register at the [MailingList](support.md) and post your questions there.
If you manage to compile on some system that can be of general interest, please consider to adjust the 'machines.md' file in the docs (Or report to fleur@fz-juelich.de if you do not know how to do that).
* [QuickInstall](#quick-guide)
* [Requirements](#requirements)
* [The configure.sh script & cmake](#configure)
* [How to adjust to your configuration](#how-to-adjust-the-configuration)
* [Running the automatic tests](#ci-tests)
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.
* The script creates the build directory and runs cmake. If all goes well (look at the output) you can then change to the build directory and run `cd build; make`
* If make does not report any error you are done!
Please be aware that there are different executables that could be be build:
* `inpgen`: The input generator used to construct the full input file for FLEUR
* `fleur`: A serial version (i.e. no MPI distributed memory parallelism, multithreading might still be used)
* `fleur_MPI`: A parallel version of FLEUR able to run on multiple nodes using MPI.
Usually only the serial or the MPI version will be build. You can run the MPI-version in serial while it is of course not possible to use the non-MPI version with MPI.
You might want to [run the automatic tests](#ci-tests).
Requirements
=========
There are a couple of external dependencies in the build process of FLEUR.
**Required are:**
* *cmake*: The build process uses cmake to configure FLEUR. You should have at least version 3.0. Some options might require newer versions. Cmake is available for free at [www.cmake.org](http://www.cmake.org).
* *Compilers*: You will need a Fortran compiler and a corresponding C-compiler (i.e. the two have to be able to work together via the iso-c bindings of Fortran). Please check our [list of compilers](#compilers) to see if your compiler should work.
* *BLAS/LAPACK*: These standard linear algebra libraries are required. You should try your best not to use a reference implementation from [Netlib](http://www.netlib.org) but look for an optimized version for your system. In general compiler and/or hardware vendors provide optimized libraries such as the MKL (Intel) or ESSL (IBM). If you do not have access to those, check [openBLAS](http://www.openbas.net).
* *libxml2*: this is a standard XML-library that is available on most systems. If it is missing on your computer you should really complain with your admin. *Please note that you might need a development package of this library as well.* To compile this library yourself, see [xmlsoft.org](http://xmlsoft.org).
**Optional**:
FLEUR can benefit significantly if the following further software components are available. Please be aware that some of these can be difficult to use for FLEUR and see the [Instructions for adjusting your configuration](#configure) for details on how to provide input into the build process to use these libraries.
* *MPI*: Probably most important is the possibility to compile a version of FLEUR running on multiple nodes using MPI. If you have a proper MPI installation on your system this should be straightforward to use.
* *HDF5*: FLEUR can use the HDF5 library for input/output. This is useful in two situations. On the one hand you might want to use HDF5 for reading/writing your charge density files to avoid having a machine-dependent format that can prevent portability. Also the HDF5 IO gives you some more features here. On the other hand you have to use parallel-HDF5 if you do IO of the eigenvectors in a MPI parallel calculation. This is needed if you can not store the data in memory or want to preprocess the eigenvectors. Please be aware that you need the Fortran-90 interface of the HDF5!
* *SCALAPACK/ELPA*: If you use MPI and want to solve a single eigenvalue problem with more than a single MPI-Task, you need a Library with a distributed memory eigensolver. Here you can use the SCALAPACK or [[http://elpa.mpcdf.mpg.de/|ELPA]] library. Please note that the ELPA library changed its API several times, hence you might see problems in compiling with it.
* *MAGMA*: FLEUR can also use the MAGMA library to run on GPUs. If you intend to use this feature, please get in contact with us.
You should also check the output of `configure.sh -h` for further dependencies and hints.
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
`configure.sh [-l LABEL ] [-d] [CONFIG]`
The most used options are:
* -l LABEL specifies a label for the build. This is used to custimize the build-directory to build.LABEL and can be used
to facilitate different builds from the same source.
* -d specifies a debugging build.
* CONFIG is a string to choose one of the preconfigured configurations. It can be useful if you find one which matches your setup.
More options are available. Please check the output of `configure.sh -h`
The `configure.sh` script performs the following steps:
1. It creates a subdirectory called 'build' or 'build.LABEL'. If this directory is already present, the old directory will be overwritten.
2. It copies the CONFIG dependent configuration into this directory (this is actually done in the script 'cmake/machines.sh'). The special choice of "AUTO" for CONFIG will not provide any further configuration but relies completely on cmake. You can specify a config.cmake file in the working directory (from which you call configure.sh) to modify this AUTO mode.
3 Finally cmake is run in the build directory to determine your configuration.
If you specify -d as argument of configure.sh, the string "debug" will be added to LABEL and a debugging version of FLEUR will be build, i.e. the corresponding compiler switches will be set.
#How to adjust the Configuration
While `cmake` and the `configure.sh` script can determine the correct compilation switches automatically in some cases (mostly those known to us), in many other instances
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 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`.
Please be aware that the use of CONFIG specific settings might overwrite the environment variable.
###Adding flags for the compiler
This should be done using the `-flag` option to `configure.sh`. So for example you might want to say `configure.sh -flag "-r8 -nowarn"`.
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
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
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:
------
There are more options you might find useful. Please
check `configure.sh -h` for a list.
Compiler specifics
-------
FLEUR is known to work with the following compilers:
**INTEL**:
The Intel Fortran compilers (ifort) is able to compile FLEUR. Depending on the version you might experience the following problems:
1. Versions <13.0 will most probably not work correctly
2. Version 19.0 has issues with the debugging version of FLEUR.
**GFortran:**
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
=========
After the build was finished you might want to run the automatic test.
Just type `ctest` in the build directory for this purpose.
Please note:
* The tests run on the computer you just compiled on. Hence a cross-compiled executable will not run.
* You can use the environment variables `juDFT_MPI` to specify any additional command needed to start FLEUR_MPI. E.g. say `export juDFT_MPI="mpirun -n2 " `to run with
two MPI tasks.
* You can use the environment variable `juDFT` to give command line arguments to FLEUR. E.g. say `export juDFT='-mem'`.
* To run a specific test only (or a range of tests) use the `-I` option of ctest (check `ctest -h` for details)
* The tests are run in Testing/work. You can check this directory to see why a specific test fails.
This diff is collapsed.
# IMPRESSUM
Forschungszentrum Jülich GmbH
Wilhelm-Johnen-Straße
52428 Jülich
Postanschrift:
52425 Jülich
Lieferanschrift:
Leo-Brandt-Straße
52428 Jülich
Eingetragen im Handelsregister des Amtsgerichts Düren Nr. HR B 3498
Umsatzsteuer-Id-Nr. gem. § 27 a Umsatzsteuergesetz: DE 122624631
Steuer-Nr.: 213/5700/0033
Geschäftsführung:
Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender)
Karsten Beneke (Stellvertr. Vorsitzender)
Prof. Dr. Sebastian M. Schmidt
Prof. Dr. Harald Bolt
Vorsitzender des Aufsichtsrats:
Ministerialdirektor Dr. Karl Eugen Huthmacher
Verantwortlicher nach § 55, Abs. 2, Rundfunkstaatsvertrag:
Prof. Dr. Stefan Blügel
IAS-1/PGI-1
Forschungszentrum Jülich
Wilhelm-Johnen-Straße, 52428 Jülich
Kontakt:
Telefon-Sammel-Nr. 02461 61-0
Internet: http://www.fz-juelich.de
Mailadresse: info@fz-juelich.de
##Haftungsausschluss
Inhalt der eigenen Seiten
Wir haben die Internet-Seiten sorgfältig zusammengestellt. Allerdings übernehmen wir keine Gewähr oder Haftung für die Aktualität, Vollständigkeit und Richtigkeit der angebotenen Informationen.
Links auf externe Web-Seiten
Die Internet-Seiten enthalten Links auf die Web-Seiten Dritter. Diese Links auf die Web-Seiten Dritter stellen keine Zustimmung zu deren Inhalt dar. Wir haben keinen Einfluss auf die aktuelle oder zukünftige Gestaltung dieser Seiten. Wir übernehmen daher keine Haftung für die Verfügbarkeit oder den Inhalt solcher Web-Seiten und keine Haftung für Schäden, die aus der Nutzung solcher Inhalte entstehen.
##Datenschutz:
Bei jedem Zugriff eines Nutzers auf eine Seite aus dem Angebot der Forschungszentrum Jülich GmbH und bei jedem Abruf einer Datei werden Daten über diesen Vorgang in einer Protokolldatei gespeichert. Diese Daten sind nicht personenbezogen; wir können also nicht nachvollziehen, welcher Nutzer welche Daten abgerufen hat. Personenbezogene Nutzerprofile können daher nicht gebildet werden. Die gespeicherten Daten werden nur zu statistischen Zwecken ausgewertet. Eine Weitergabe an Dritte findet im Falle eines solchen Zugriffs nicht statt.
[Weitere Informationen zum Datenschutz](http://www.fz-juelich.de/portal/DE/datenschutz/_node.html)
Precompiled Binaries for FLEUR
=======================================
Here we provide binaries of FLEUR for UNIX.
They are compiled using Intel-Fortran, Intel-MPI and many libraries are statically linked in.
Nevertheless please consider that for a tuned executable it is advisable to compile on your system.
The files are usually quite huge.
**MaX-Release**:
No files provided yet
**MaX-Snapshot**: From Feb. 2019
* [inpgen](https://www.flapw.de/pm/uploads/binaries/stable/inpgen) 39MB
* [fleur](https://www.flapw.de/pm/uploads/binaries/stable/fleur) 110MB
* [fleur_MPI](https://www.flapw.de/pm/uploads/binaries/stable/fleur_MPI) 117MB
Results for the Delta test:
===================
This is a list of results obtained by calculating the inputs of the DFT-[Delta](http://molmod.ugent.be/deltacodesdft)-project.
|Element|V'_0_' [A'^3^'/atom]| B'_0_' [GPa ] | B'_1_' [-]
|---|---|---|---|
H | 17.48708 | 10.32618 |1.524
He | 17.96132 | 0.76801 | 6.479
Li | 20.25229 | 13.76785 | 3.349
Be | 7.90706 | 123.26275 | 3.316
B | 7.24069 | 237.27958 | 3.459
C | 11.63566 | 209.37915 | 3.663
N | 28.87756 | 52.30153 | 2.530
O | 18.54643 | 49.83280 | 3.019
F | 19.18025 | 35.01605 | 5.626
Ne | 24.93847 | 1.26441 | 10.672
Na | 37.09442 | 7.71858 | 3.621
Mg | 22.93776 | 36.10742 | 4.063
Al | 16.49541 | 76.56406 | 4.360
Si | 20.46280 | 88.51818 | 4.340
P | 21.47023 | 74.22347 | 3.384
S | 17.23335 | 83.41044 | 4.163
Cl | 38.91818 | 18.98732 | 4.570
Ar | 52.60197 | 0.71241 | 8.863
K | 73.66943 | 3.58944 | 3.789
Ca | 42.23417 | 17.33311 | 3.469
Sc | 24.62511 | 54.59137 | 3.439
Ti | 17.39538 | 112.19200 | 3.590
V | 13.46918 | 184.15675 | 3.910
Cr | 11.80977 | 184.12846 | 7.278
Mn | 11.48927 | 122.56790 | 1.076
Fe | 11.38511 | 197.58030 | 3.644
Co | 10.88524 | 219.43366 | 5.322
Ni | 10.90478 | 202.17268 | 5.059
Cu | 11.97243 | 141.14923 | 5.088
Zn | 15.21979 | 75.19882 | 5.358
Ga | 20.31091 | 48.30167 | 5.271
Ge | 23.92641 | 59.09065 | 4.991
As | 22.61678 | 68.50040 | 4.296
Se | 29.79100 | 47.31347 | 4.630
Br | 39.48292 | 22.43363 | 4.779
Kr | 66.26136 | 0.61958 | 10.392
Rb | 91.06577 | 2.79906 | 3.806
Sr | 54.49266 | 11.28285 | 4.542
Y | 32.86062 | 42.02735 | 1.790
Zr | 23.40400 | 93.59103 | 3.100
Nb | 18.16337 | 168.66244 | 3.233
Mo | 15.80606 | 259.11211 | 4.433
Tc | 14.44972 | 300.10101 | 4.553
Ru | 13.78305 | 313.16207 | 4.916
Rh | 14.06152 | 258.23357 | 5.246
Pd | 15.33228 | 169.30042 | 5.735
Ag | 17.84375 | 89.57434 | 5.954
Cd | 22.89463 | 43.60423 | 7.093
In | 27.58217 | 34.81952 | 5.579
Sn | 36.85537 | 35.85623 | 4.720
Te | 34.99872 | 44.73450 | 4.676
I | 50.27411 | 18.71699 | 5.223
Sb | 31.75640 | 50.56640 | 4.570
Xe | 86.92016 | 0.56256 | 7.631
Cs | 116.61774 | 1.95855 | 3.306
Ba | 63.20920 | 8.88254 | 3.167
Lu | 29.05199 | 47.00055 | 3.775
Hf | 22.54373 | 107.88188 | 3.124
Ta | 18.29010 | 189.93752 | 3.421
W | 16.15312 | 303.71300 | 4.465
Re | 14.97209 | 364.93026 | 4.596
Os | 14.29502 | 399.58389 | 4.766
Ir | 14.50475 | 349.95035 | 5.100
Pt | 15.62711 | 250.40575 | 5.834
Au | 17.94405 | 137.35814 | 5.337
Hg | 29.76849 | 9.98230 | 8.085
Tl | 31.35182 | 27.37905 | 5.404
Pb | 31.98720 | 39.65112 | 4.823
Bi | 36.92233 | 42.64721 | 4.822
Po | 37.59827 | 45.14631 | 5.365
Rn | 93.21815 | 0.49964 | 8.101
Developing FLEUR
====================
The development effort for FLEUR is mainly hosted at [the Institute Quantum Theory of Materials @Forschungszentrum Juelich Germany](https://www.fz-juelich.de/pgi/pgi-1/EN).
GITLAB
------
The development process is performed using gitlab. You can access the [main gitlab page here](http://iffgit.fz-juelich.de/fleur/fleur).
If you checkout the code please be aware that there are several branches.
* The release branch contains the code of the last release published on the FLEUR webpage. You can not push to this branch directly.
* You probably want to use the development branch to insert your changes.
* If your changes are large, it might be a good idea to create your own branch first.
The changes you push to the gitlab will be tested by our CI directly: [![](https://iffgit.fz-juelich.de/fleur/fleur/badges/develop/pipeline.svg)](https://iffgit.fz-juelich.de/fleur/fleur/pipelines).
Doxygen
------
We use doxygen to create the documentation of the source. This can be [found here](https://fleur.iffgit.fz-juelich.de/fleur/doxygen).
Coverage
---------
The automatic tests of FLEUR cover only part of the source. [Here you find the analysis](https://fleur.iffgit.fz-juelich.de/fleur/coverage_html).
Further information
---------------
Some more information for developers are collected [here](developers.md).
Contributors guide
======================================
Everyone is very welcome to contribute to the enhancement of FLEUR.
Please use the [gitlab service] (https://iffgit.fz-juelich.de/fleur/fleur) to obtain the
latest development version of FLEUR.
##Coding rules for FLEUR:
In no particular order we try to collect items to consider when writing code for FLEUR
- Instead of 'stop' use calls to judft_error, judft_warn, judft_end
- Do not read and write any files. Files are neither replacements for common-blocks nor a
storage for status variables.
Only exceptions:
+ you create nice IO subroutines in the subdirectory io
+ you write to the typical FLEUR output files
Useful info for developers
==============================================
## Using fleur with the HDF5 library and debugging it with valgrind
HDF5 has to be built with the same compiler that is also used to compile fleur. If adapted the following commands can be used to compile a HDF5 library for fleur:
+ 'FC=/usr/local/intel/impi/4.0.3.008/intel64/bin/mpiifort CC=/usr/local/intel/impi/4.0.3.008/intel64/bin/mpiicc CXX=/usr/local/intel/impi/4.0.3.008/intel64/bin/mpiicc ./configure --enable-fortran --enable-fortran2003 --enable-parallel --enable-using-memchecker --enable-clear-file-buffers'
+ 'make'
+ 'make install'
+ 'make check' (optional)
Note:
+ The paths have to be adjusted such that that compiler is used which is also used to compile fleur.
+ The parallel switch is not needed for every calculation: Only for parallel calculations in which HDF5 is also used for the eigenvector IO.
+ The last two command line switches in the configure command turn on initializations of irrelevant array parts in HDF5. If valgrind is not needed it is probably the better choice to leave them away. If left away valgrind will complain about missing initializations in the HDF5 library.
+ valgrind gives partially strange behavior if used together with the intel compiler. It would be better to use it together with gfortran.
+ At the moment HDF5 is needed in version 1.8.*. Usage of version 1.10.* yields some problems.
Furthermore to configure and start fleur with HDF5 the following has to be done:
+ In your .bashrc the HDF5 library has to be added to the LD_LIBRARY_PATH. This implies a line like 'export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:~/hdf5/current/hdf5/lib'
+ configure fleur with some line like 'CMAKE_Fortran_FLAGS="-I~/hdf5/current/hdf5/include" FLEUR_LIBRARIES="-L~/hdf5/current/hdf5/lib;-lhdf5_fortran;-lhdf5" ./fleur/configure.sh IFF'
Downloads of the FLEUR code
====================================
![](http://www.flapw.de/pm/datapool/pics/linie_570.jpg)
![](http://www.flapw.de/pm/uploads/FLEUR/max.png)
![](http://www.flapw.de/pm/datapool/pics/linie_570.jpg)
Within the [MaX project](http://www.max-centre.eu) we created a series of FLEUR-releases which can be downloaded here:
* [FLEUR MaX Release 3 of Version 0.27](http://www.flapw.de/pm/uploads/FLEUR/fleurMaXR3.tgz) Current as of 30/06/2018
* [FLEUR MaX Release 2.1 of Version 0.27](http://www.flapw.de/pm/uploads/FLEUR/fleurMaXR2.1.tgz) Current as of 30/11/2017
* [FLEUR MaX Release 2 of Version 0.27](http://www.flapw.de/pm/uploads/FLEUR/fleurMaXR2.tgz) Current as of 31/08/2017
* [FLEUR MaX Release 1.3 of Version 0.27](http://www.flapw.de/pm/uploads/FLEUR/fleurMaXR1.3.tgz) Current as of 27/06/2017
* [FLEUR MaX Release 1.2 of Version 0.27](http://www.flapw.de/pm/uploads/FLEUR/fleurMaXR1.2.tgz) Current as of 04/05/2017
* [FLEUR MaX Release 1.1 of Version 0.27](http://www.flapw.de/pm/uploads/FLEUR/fleurMaXR1.1.tgz) Current as of 06/12/2016
* [FLEUR MaX Release 1 of Version 0.27](http://www.flapw.de/pm/uploads/FLEUR/fleurMaXR1.tgz) Current as of 31/08/2016
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.
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).
There is also a page with a few [precompiled binaries](binaries.md).
After downloading the source we strongly recommend to have a look at the [Documentation](Docu-Main.md).
# Examples sorted by element
Here, you will find examples of input-files (for version 0.26e) and some results to compare to.
Inputs marked with "Delta" are used to calculate the [Delta](http://molmod.ugent.be/deltacodesdft) values. Results are found [here](delta.md).
Please click on a symbol below to choose an element or compound:
|1|2|3|4|5|6|7|8|9|10|11|12|13|14|15|16|17|18
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---
| [H][3] ||||||||||||| ||| | [He][4]
| [Li][5] | [Be][6] | ||||||||| | [B][7] | [C][8] | [N][9] | [O][10] | [F][11] | [Ne][12] |
| [Na][13] | [Mg][14] | ||||||||| | [Al][15] | [Si][16] | [P][17] | [S][18] | [Cl][19] | [Ar][20] |
| [K][21] | [Ca][22] | [Sc][23] | [Ti][24] | [V][25] | [Cr][26] | [Mn][27] | [Fe][28] | [Co][29] | [Ni][30] | [Cu][31] | [Zn][32] | [Ga][33] | [Ge][34] | [As][35] | [Se][36] | [Br][37] | [Kr][38] |
| [Rb][39] | [Sr][40] | [Y][41] | [Zr][42] | [Nb][43] | [Mo][44] | [Tc][45] | [Ru][46] | [Rh][47] | [Pd][48] | [Ag][49] | [Cd][50] | [In][51] | [Sn][52] | [Sb][53] | [Te][54] | [I][55] | [Xe][56] |
| [Cs][57] | [Ba][58] | La | [Hf][59] | [Ta][60] | [W][61] | [Re][62] | [Os][63] | [Ir][64] | [Pt][65] | [Au][66] | [Hg][67] | [Tl][68] | [Pb][69] | [Bi][70] | [Po][71] | At | [Rn][72] |
| Fr | Ra | Ac | Rf | Db | Sg | Bh | Hs | Mt | Ds | Rg | Cn | Uut | Uuq | Uup | Uuh | Uus | Uuo |
| ||| | Ce | Pr | Nd | Pm | Sm | Eu | Gd | Tb | Dy | Ho | Er | Tm | [Yb][73] | [Lu][74] |
| ||| | Th | [Pa][75] | U | Np | Pu | Am | Cm | Bk | Cf | Es | Fm | Md | No | Lr |
# Examples sorted by Bravais lattice
The following table gives examples for different crystal systems (c=cubic, t=tetragonal, o=orthorhombic, m=monoclinic, a=triclinic, h=hexagonal & trigonal) and centerings (P=primitive, F=face centered,I=body centered, A,B,C=side (A,B,C) centered). For the hexagonal crystal family we have the hexagonal primitive (hP) system and the trigonal system with hR in a setting with rhombohedral axes, while hR2 is trigonal setting with hexagonal axes. Note, that in FLEUR the monoclinic angle is always γ, so there is no mC lattice.
| | P | F | I | A | B | C |
|---|--- |--- |--- |--- |--- |---
| c | [Cr][76] | [Ag][77] | [Fe][78] | - | - | - |
| t | [Mn][79] | - | [In][80] | - | - | - |
| o | [Br][81] | [HBr][82] | [HgO][83] | [Ta2H][84] | [Ta2H][85] | [Ta2H][86] |
| m | [PdP2][87] | - | [PdP2][88] | [PdP2][89] | [PdP2][90] | - |
| a | [B][91] | - | - | - | - | - |
| | | R | R2 |
| h | [C][92] | [As][93] | [S6][94] |
[3]: examples/elements.md#hydrogen
[4]: examples/elements.md#helium
[5]: examples/elements.md#lithium
[6]: examples/elements.md#beryllium
[7]: examples/elements.md#boron
[8]: examples/elements.md#carbon
[9]: examples/elements.md#nitrogen
[10]: examples/elements.md#oxygen
[11]: examples/elements.md#fluorine
[12]: examples/elements.md#neon
[13]: examples/elements.md#sodium
[14]: examples/elements.md#magnesium
[15]: examples/elements.md#aluminium
[16]: examples/elements.md#silicon
[17]: examples/elements.md#phosporus
[18]: examples/elements.md#sulfur
[19]: examples/elements.md#chlorine
[20]: examples/elements.md#argon
[21]: examples/elements.md#potasium
[22]: examples/elements.md#calcium
[23]: examples/elements.md#scandium
[24]: examples/elements.md#titanium
[25]: examples/elements.md#vanadium
[26]: examples/elements.md#chromium
[27]: examples/elements.md#maganese
[28]: examples/elements.md#iron
[29]: examples/elements.md#cobalt
[30]: examples/elements.md#nickel
[31]: examples/elements.md#copper
[32]: examples/elements.md#zinc
[33]: examples/elements.md#gallium
[34]: examples/elements.md#germanium
[35]: examples/elements.md#arsenic
[36]: examples/elements.md#selenium
[37]: examples/elements.md#bromium
[38]: examples/elements.md#krypton
[39]: examples/elements.md#rubidium
[40]: examples/elements.md#strontium
[41]: examples/elements.md#yttrium
[42]: examples/elements.md#zirconium
[43]: examples/elements.md#niobium
[44]: examples/elements.md#molybdenum
[45]: examples/elements.md#tecnetium
[46]: examples/elements.md#ruthenium
[47]: examples/elements.md#rhodium
[48]: examples/elements.md#palladium
[49]: examples/elements.md#silver
[50]: examples/elements.md#cadmium
[51]: examples/elements.md#indium
[52]: examples/elements.md#tin
[53]: examples/elements.md#antimony
[54]: examples/elements.md#tellurium
[55]: examples/elements.md#iodine
[56]: examples/elements.md#xenon
[57]: examples/elements.md#caesium
[58]: examples/elements.md#barium
[59]: examples/elements.md#hafnium
[60]: examples/elements.md#tantalum
[61]: examples/elements.md#tungsten
[62]: examples/elements.md#rhenium
[63]: examples/elements.md#osmsium
[64]: examples/elements.md#iridium
[65]: examples/elements.md#platin
[66]: examples/elements.md#gold
[67]: examples/elements.md#mercury
[68]: examples/elements.md#thallium
[69]: examples/elements.md#lead
[70]: examples/elements.md#bismuth
[71]: examples/elements.md#polonium
[72]: examples/elements.md#radon
[73]: examples/elements.md#ytterbium
[74]: examples/elements.md#lutetium
[75]: examples/elements.md#proactinium
[76]: examples/symmetries.md#CrInp
[77]: examples/symmetries.md#AgInp
[78]: examples/symmetries.md#FeInp
[79]: examples/symmetries.md#MnInp
[80]: examples/symmetries.md#InInp
[81]: examples/symmetries.md#BrInp
[82]: examples/symmetries.md#HBrInp
[83]: examples/symmetries.md#HgOInp
[84]: examples/symmetries.md#Ta2HInp
[85]: examples/symmetries.md#Ta2HBInp
[86]: examples/symmetries.md#Ta2HCInp
[87]: examples/symmetries.md#PdP2PInp
[88]: examples/symmetries.md#PdP2IInp
[89]: examples/symmetries.md#PdP2AInp
[90]: examples/symmetries.md#PdP2BInp
[91]: examples/symmetries.md#Binp
[92]: examples/symmetries.md#Cinp
[93]: examples/symmetries.md#AsInp
[94]: examples/symmetries.md#S6Inp
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Description of the FLEUR codes
================
The FLEUR code family is a program package for calculating ground-state as well as excited-state properties of solids. It is based on the full-potential linearized augmented-plane-wave (FLAPW) method [1-4]. The strength of the FLEUR code [5,6] lies in applications to bulk, semi-infinite, two- and one-dimensional solids [7], solids of all chemical elements of the periodic table, solids with complex open structures, low symmetry, with complex non-collinear magnetism [8] in combination with spin-orbit interaction [9,10], external electric fields, and the treatment of spin-dependent transport properties [11,12]. It is an all-electron method and thus treats core and valence electrons and can deal with hyperfine properties. The inclusion of local orbitals allows a systematic extension of the LAPW basis that enables a precise treatment of semicore states [13], unoccupied states [14,15], and an elimination of the linearization error in general [16]. A large variety of local and semi-local (GGA) exchange and correlation functionals are implemented, including the LDA+U approach. In recent years the code has been developed further to make contact to electronically complex materials. Hybrid functionals [17,18] and the optimized-effective-potential (OEP) method [15,19] have been implemented. Wannier functions [20] can be constructed to make contact to realistic model Hamiltonians. Excitations can be treated on the basis of the GW approximation [21,22] and ladder diagrams are included to compute spin-wave excitations [23]. The Hubbard U can be calculated in the constrained random phase approximation (cRPA) [24].
Literature:
1. O.K. Andersen, "Linear methods in band theory", [ Phys. Rev. B 12, 3060 (1975)](http://dx.doi.org/10.1103/PhysRevB.12.3060 )
2. D. D. Koelling and G. O. Arbman, Use of energy derivative of the radial solution in an augmented plane wave method: application to copper, [J. Phys. F: Metal Phys. 5, 2041 (1975)](http://dx.doi.org/10.1088/0305-4608/5/11/016 )
3. E. Wimmer,A.J. Freeman, H. Krakauer, and M. Weinert, "Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces: O2 molecule", [ Phys. Rev. B 24, 864 (1981)](http://dx.doi.org/10.1103/PhysRevB.24.864 )
4. M. Weinert, E. Wimmer, and A.J. Freeman, Total-energy all-electron density functional method for bulk solids and surfaces, [ Phys. Rev. B 26, 4571 (1982)](http://dx.doi.org/10.1103/PhysRevB.26.4571 )
5. S. Blügel and G. Bihlmayer, "[ Full-Potential Linearized Augmented Planewave Method](http://www2.fz-juelich.de/nic-series/volume31/bluegel.pdf )", in Computational Nanoscience: Do It Yourself! edited by J. Grotendorst, S. Blügel, and D. Marx, NIC Series Vol. 31, p. 85 (John von Neumann Institute for Computing, Jülich, 2006)
6. http://www.flapw.de
7. Y. Mokrousov, G. Bihlmayer, and S. Blügel, "A full-potential linearized augmented planewave method for one-dimensional systems: gold nanowire and iron monowires in a gold tube", [ Phys. Rev. B. 72, 045402 (2005)](http://dx.doi.org/10.1103/PhysRevB.72.045402 )
8. Ph. Kurz, F. Foerster, L.Nordström, G. Bihlmayer, and S. Blügel, "Ab initio treatment of non-collinear magnets with the full-potential linearized augmente planewave method", [ Phys. Rev. B 69, 024415 (2004)](http://dx.doi.org/10.1103/PhysRevB.69.024415 )
9. M. Heide, G. Bihlmayer, and S. Blügel, "Describing Dzyaloshinskii-Moriya spirals from first principles", [ Physica B 404, 2678 (2009)](http://dx.doi.org/10.1016/j.physb.2009.06.070 )
10. B. Zimmermann, M. Heide, G. Bihlmayer, and S. Blügel, "First-principles analysis of a homochiral cycloidal magnetic structure in a monolayer Cr on W(110)", [ Phys. Rev. B 90, 115427 (2014)](http://dx.doi.org/10.1103/PhysRevB.90.115427 )
11. D. Wortmann, H. Ishida, and S. Blügel, "Ab initio Green-function formulation of the transfer matrix: Application to complex bandstructures", [ Phys. Rev. B 65, 165103 (2002)](http://dx.doi.org/10.1103/PhysRevB.65.165103 )
12. D. Wortmann, H. Ishida, and S. Blügel, "Embedded Green-function approach to the ballistic electron transport through an interface", [ Phys. Rev. B 66, 075113 (2002)](http://dx.doi.org/10.1103/PhysRevB.66.075113 )
13. D. Singh, "Ground-state properties of lanthanum: Treatment of extended-core states", [ Phys. Rev. B 43, 6388 (1991)](http://dx.doi.org/10.1103/PhysRevB.43.6388 )
14. C. Friedrich, A. Schindlmayr, S, Blügel, and T. Kotani, "Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method", [ Phys. Rev. B 74, 045104 (2006)](http://dx.doi.org/10.1103/PhysRevB.74.045104 )
15. M. Betzinger, C. Friedrich, S. Blügel, and A. Görling, "Local exact exchange potentials within the all-electron FLAPW method and a comparison with pseudopotential results", [ Phys. Rev. B 83, 045105 (2011)](http://dx.doi.org/10.1103/PhysRevB.83.045105 )
16. G. Michalicek, M. Betzinger, C. Friedrich, and S. Blügel, "Elimination of the linearization error and improved basis-set convergence within the FLAPW method", [ Comp. Phys. Commun. 184, 2670 (2013)](http://dx.doi.org/10.1016/j.cpc.2013.07.002 )
17. M. Betzinger, C. Friedrich, and S. Blügel, "Hybrid functionals within the all-electron FLAPW method: implementation and applications of PBE0", [ Phys. Rev. B 81, 195117 (2010)](http://dx.doi.org/10.1103/PhysRevB.81.195117 )
18. M. Schlipf, M. Betzinger, C. Friedrich, M. Ležai&#263;, and S. Blügel, "HSE hybrid functional within the FLAPW method and its application to GdN", [ Phys. Rev. B 84, 125142 (2011)](http://dx.doi.org/10.1103/PhysRevB.84.125142 )
19. M. Betzinger, C. Friedrich, A. Görling, and S. Blügel, "Precise response functions in all-electron methods: Application to the optimized-effective-potential approach", [ Phys. Rev. B 85, 245124 (2012)](http://dx.doi.org/10.1103/PhysRevB.85.245124 )
20. F. Freimuth, Y. Mokrousov, D. Wortmann, S. Heinze, and S. Blügel, "Maximally Localized Wannier Functions within the FLAPW formalism", [ Phys. Rev. B. 78, 035120 (2008)](http://dx.doi.org/10.1103/PhysRevB.78.035120 )
21. C. Friedrich, S. Blügel, and A. Schindlmayr, "Efficient implementation of the GW approximation within the all-electron FLAPW method", [ Phys. Rev. B 81, 125102 (2010)](http://dx.doi.org/10.1103/PhysRevB.81.125102 )
22. C. Friedrich, S. Blügel, and A. Schindlmayr, "Efficient calculation of the Coulomb matrix and its expansion around k=0 within the FLAPW method", [ Comp. Phys. Comm. 180, 347 (2009)](http://dx.doi.org/10.1016/j.cpc.2008.10.009 )
23. E. &#350;a&#351;&#305;o&#287;lu, A. Schindlmayr, Ch. Friedrich, F. Freimuth, and S. Blügel, "Wannier-function approach to spin excitations in solids", [ Phys. Rev. B 81, 054434 (2010)](http://dx.doi.org/10.1103/PhysRevB.81.054434 )
24. E. &#350;a&#351;&#305;o&#287;lu, C. Friedrich, and S. Blügel, "Effective Coulomb interaction in transition metals from constrained random-phase approximation", [ Phys. Rev. B 83, 121101(R) (2011)](http://dx.doi.org/10.1103/PhysRevB.83.121101 )
Features of FLEUR
==============
The FLEUR code allows you to investigate structural, electronic and magnetic
properties of periodic systems, in bulk (3D), film (2D) and wire (1D)
geometry. Furthermore, it provides the necessary input for the calculation
of non-periodic systems (semi-infinite crystals or transport geometries) within
the G-Fleur code, or for the calculation of excited state properties.
FLEUR is based on density functional theory ([DFT](http://www2.fz-juelich.de/nic-series/volume31/jones.pdf)) and is an implementation of the
full-potential linearized augmented planewave ([FLAPW](http://www2.fz-juelich.de/nic-series/volume31/bluegel.pdf)) method, which
* is a highly-precise all electron method
* has a basis set equally suited for open and close-packed systems
* is suitable for elements from the whole periodic table
Among other things, FLEUR allows to calculate
* structural and magnetic ground state properties
* electronic properties like bandstructures, densities of states etc.
* charge densities, field gradients, or hyperfine fields
Although FLEUR calculations can be performed for all kinds of materials, it
is especially suited for:
* magnetic systems (collinear or non-collinear)
* open systems (surfaces, wires, nanostructures)
* transition metals, lanthanides, actinides
The G-Fleur add-on
==================