Commit 74ba8a11 authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

parents 01e372f4 8125d9dd
......@@ -8,7 +8,9 @@ At first you might notice that there are several executables created in the buil
* **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.
In most cases you will first run the [input generator](inpgen.md) to create an [inp.xml](xml-inpThe FLEUR input generator
In most cases you will first run the [input generator](inpgen.md) to create an [inp.xml](xml-inp.md).
The FLEUR input generator
===============================
For those, who think that the [Fleur inp.xml](xml-inp.md) is too complicated, contains too many options or a too complex format, or those in need for defaults for their calculation, a inp-file generator is provided.
......
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
# 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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The G-Fleur add-on
==================
G-Fleur is a realization of the Green function embedding technique employing
the FLAPW basis-set. It is an independent computer program but its development refers directly to the FLEUR code.
## Features:
* Complex Bandstructures of bulk materials
* Surfaces between semi-infinite bulk and vacuum regions
* Interfaces between semi-infinite bulk leads
* Electronic transport in equilibrium and out of equilibrium
As the code is based on FLEUR many of the FLEUR features can be carried over. For example:
* Non-Collinear Magnetism
* Spin-orbit interaction
* LDA+U
## More information
That's what G-Fleur is providing:
*J.E. Inglesfield, A method of embedding [J. Phys. C 14, 3795 (1981).](http://www.iop.org/EJ/abstract/0022-3719/14/26/015/)
*D. Wortmann, H. Ishida and S. Blügel, [Phys. Rev. B 66, 075113 (2002)](http://prola.aps.org/abstract/PRB/v66/i7/e075113) and [Phys. Rev. B 65, 165103 (2002)](http://prola.aps.org/abstract/PRB/v65/i16/e165103).
For further details please contact: [Daniel Wortmann](mailto://d.wortmann@fz-juelich.de).
Glossary
===============
Here we will describe a few terms often used in the context of FLEUR calculations
# atomic units
Almost all input and output in the FLEUR code is given in atomic units, with the
exception of the U and J parameters for the LDA+U method in the input-file and the
bandstructure and the DOS output-files where the energy unit is eV.
energy units: 1 Hartree (htr) = 2 Rydberg (Ry) = 27.21 electron volt (eV)
length units: 1 bohr (a.u.) = 0.529177 Ångström = 0.0529177 nm
electron mass, charge and Planks constant h / 2 π (ℏ) are unity
speed of light = e'^2^'/ℏ 1/ α ;
fine-structure constant α: 1/α = 137.036
# band gap
The band-gap printed in the output ([[out]] file) of the FLEUR code is the energy separation
between the highest occupied Kohn-Sham eigenvalue and the lowest unoccupied one.
Generally this value differs from the physical band-gap, or the optical band-gap,
due to the fact that Kohn-Sham eigenvalues are in a strict sense Lagrange multipliers
and not quasiparticle energies (see e.g. Perdew & Levy, [PRL 51, 1884 (1983)](http://dx.doi.org/10.1103/PhysRevLett.51.1884)).
# core levels
States, which are localized near the nucleus and show no or negligible dispersion
can be treated in an atomic-like fashion. These core levels are excluded from the
valence electrons and not described by the FLAPW basisfunctions.
Nevertheless, their charge is determined at every iteration by solving a Dirac
equation for the actual potential. Either a radially symmetric Dirac equation is solved
(one for spin-up, one for spin-down) or, if @@kcrel=1@@ in the input file, even a
magnetic version (cylindrical symmetry) is solved.
# distance (charge density)
In an iteration of the self consistency cycle, from a
given input charge density, ρ'^in^', a output density, ρ'^out^', is calculated.
As a measure, how different these two densities are, the distance of charge densities
(short: distance, d) is calculated. It is defined as the integral over the unit cell:
{$ d = \int || \rho^{in} - \rho^{out} || d \vec r $}\\
and gives an estimate, whether self-consistency is approached or not. Typically,
values of 0.001 milli-electron per unit volume (a.u.'^3^') are small enough to
ensure that most properties have converged.
You can find this value in the out-file, e.g. by @@grep dist out@@.
In spin-polarized calculations, distances for the charge- and spin-density are
provided, for non-Collinear magnetism calculations even three
components exists. Likewise, in an LDA+U calculation a distance of the
density matrices is given.
# energy parameters
To construct the FLAPW basisfunctions such, that only the relevant (valence) electrons
are included (and not, e.g. 1s, 2s, 2p for a 3d-metal) we need to specify the energy
range of interest. Depending slightly on the shape of the potential and the muffin-tin radius,
each energy corresponds to a certain principal quantum number "n" for a given "l". E.g.
if for a 3d transition metal all energy parameters are set to the Fermi-level, the basis
functions should describe the valence electrons 4s, 4p, and 3d.
Also for the vacuum region we define energy parameters,
if more than one principal quantum number per "l" is needed, local orbitals can be
specified.
# Fermi level
In a calculation, this is the energy of the highest occupied eigenvalue (or,
sometimes it can also be the lowest unoccupied eigenvalue, depending on the
"thermal broadening", i.e. numerical issues). In a bulk calculation, this energy
is given relative to the average value of the interstitial potential; in a
film or wire calculation, it is relative to the vacuum zero.
# interstitial region
Every part of the unit cell that does not belong to the
muffin-tin spheres and not to the vacuum region. Here, the basis (charge density,
potential) is described as 3D planewaves.
# lattice harmonics
Symmetrized spherical harmonics. According to the point group of the atom, only
certain linear combinations of spherical harmonics are possible. A list of these
combinations can be found at the initial section of the out-file.
# local orbitals
To describe states outside the valence energy window, it is
recommended to use local orbitals. This can be useful for
lower-lying semicore-states, as well as unoccupied states (note, however, that this just
enlarges the basis-set and does not cure DFT problems with unoccupied states).
# magnetic moment
The magnetic (spin) moment can be defined as difference between "spin-up" and "spin-down" charge,
either in the entire unit cell, or in the muffin-tin spheres.
Both quantities can be found in the out-file, the latter one explicitly marked by " --> mm",
the former has to be calculated from the charge analysis (at the end of this file). \\
The orbital moments are found next to the spin-moments, when SOC is included in the calculation.
They are only well defined in the muffin-tin spheres as
{$ m_{orb} = \mu_B \sum_i < \phi_i | r \times v | \phi_i > $}.\\
The in a collinear calculation, the spin-direction without SOC is arbitrary, but assumed to be
in z-direction. With SOC, it is in the direction of the specified spin-quantization axis. The
orbital moment is projected on this axis. In a non-collinear calculation, the spin-directions
are given explicitely in the input-file.
# muffin-tin sphere
Spherical region around an atom. The muffin-tin radius is an important input parameter.
The basis inside the muffin-tin sphere is described in spherical harmonics times a
radial function. This radial function is given numerically on a logarithmic grid. The
charge density and potential here are also described by a radial function times a
the lattice harmonics.
Picking flowers: Hands-on FLEUR
===================
We will host a Hands-on tutorial in Juelich this September:
Date: September 9, 2019 – September 13, 2019
Location: Forschungszentrum Jülich, Germany
Registration: [please visit the CECAM page](https://www.cecam.org/workshop1713/).
## Description
The density-functional theory (DFT) in its various incarnation provides the most practical framework to compute basic electronic, magnetic, and structural properties of materials. Large scale materials screening using DFT is believed to be a key factor in future materials development. The full-potential linearized augmented planewave (FLAPW) method has emerged as a robust and precise state-of-the-art technique with reasonable computational efficiency. It is widely accepted as providing the reference solution. However, the use and application of DFT methods and of FLAPW in particular require a thorough training where users meet developers of such methods.
Hence this tutorial focuses on training the participants in using our all-electron FLAPW DFT code FLEUR (www.flapw.de) and associated codes like Spex-FLEUR, a code for many-body perturbation theory, and G-FLEUR, an embedding code. In extension to similar previous tutorials it also addresses the usage of FLEUR within the AiiDA infrastructure to build automatic work-flows applicable to materials screening applications.
The tutorial covers theoretical lectures to provide the necessary methodological and physical background to professionally use the FLEUR code family and enable the participants to benefit from the strengths of the codes. Hands-on sessions are provided to get in touch with the codes from a practical perspective.
Our school will consist of lectures covering three main areas:
a) the underlying basic theory,
b) the installation and usage of FLEUR and its AiiDA interface,
c) more specialized theortical description relevant for typical FLEUR calculations.
In detail we plan lectures on:
– Introduction to density functional theory
– The linearized augmented plane-wave method
– Exchange-correlation functionals
– Magnetism
– Wannier functions
– Spin-orbit coupling
– The GW approximation
– Green function embedding
– FLEUR features and requirements
– Parallel computing with FLEUR
– Aiida for automatizing and documenting Fleur calculations
index:on
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.
......@@ -27,10 +28,6 @@ Fleur is part of the [juDFT family](http://www.judft.de) of codes developed in J
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
----------------------
......
The Spex code
================
Spex is an independent program and part of the Jülich FLAPW code family.
It gives access to theoretical spectra and quasiparticle properties employing TDDFT and the ''GW'' approximation. As it is based on the all-electron FLAPW method, a large variety of materials can be treated. The code was written with a focus on computational efficiency and ease of use.
Features
* *GW*, HF, COHSEX, and PBE0 calculations for semiconductors, insulators, and metals
* RPA total-energy calculations
* EELS spectra (RPA)
* Magnetic response (MBPT)
* Spin-orbit coupling
* Treatment of spin-polarized systems and (semi)core states
* Self-energy evaluated with analytic continuation or contour integration
* Self-consistent *GW* (HF, COHSEX, PBE0) calculations
* Wannier support (e.g., Wannier interpolation)
* Parallelization
Missing Features
* Non-collinear magnetism (SOC can be included in second variation, though)
* TDDFT (discontinued)
* Optical response
Spex is written and maintained by Christoph Friedrich. Contributions by Manfred Niesert, Ersoy Sasioglu, Mathias Müller, Markus Betzinger, Stefan Rost, Anoop Chandran.
Financial support from the Deutsche Forschungsgemeinschaft through the Priority Programm 1145 "Modern and universal first-principles methods for many-electron systems in chemistry and physics" is gratefully acknowledged.
For further questions about Spex contact [Christoph Friedrich](mailto:c.friedrich@fz-juelich.de).
Click [here](http://spex.readthedocs.org) for the Spex Manual.
# Contacting the FLEUR developers
The FLEUR codes are developed in the [group of Stefan Blügel](http://www.fz-juelich.de/pgi/pgi-1/EN) at the [ Forschungszentrum Juelich](http://www.fz-juelich.de).
# User-Support
Please keep in mind that FLEUR is free program package that comes without liability and without support!
However, we strongly encourage the users to participate in the FLEUR-mailing list to discuss their problems and/or experiences. Also this should be more effective than writing emails to individual persons as other users can profit from and participate in discussions on the mailing-list.
To subscribe to the list simply send a mail to [fleur-join@fz-juelich.de](mailto://fleur-join@fz-juelich.de).
Please describe your problem as accurate as possible. In particular you might include:
* version of FLEUR
* compiler version, operating system
* inp.xml -file
* error messages
* out-file (please only relevant part, i.e. last couple of lines)
# Reporting Bugs
We appreciate if you use the [Gitlab Issue system](https://iffgit.fz-juelich.de/fleur/fleur/issues) to report any issues you find while using FLEUR.
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Building FLEUR
=======================
The procedure is normally like this:
# `imake` (to generate the `Makefile`)
# If needed, update the settings in the makefile
# `make fleur.x inpgen.x`
When you later decide to change a preprocessor flag in the Imakefile or
Makefile, you should run
# ` imake ` to update the Makefile
# ` make rminv ` to remove preprocessor dependent object-files
# ` make fleur.x `
Then you have an appropriately changed fleur.x
Videos for FLEUR users
=====================
Unfortunately, we currently have no video documentation. We are working on it, so check again later :-)
# External
While we are preparing our own set of video's we would like to link Stefaan Cottenier lecture on DFT.
<iframe width="576" height="324" src="https://www.youtube.com/embed/jZi2EOrCrpY" frameborder="0" allow="accelerometer; autoplay; encrypted-media; gyroscope; picture-in-picture" allowfullscreen></iframe>
......@@ -9,6 +9,9 @@ nav:
- Downloads: downloads.md
- Features and Description: features.md
- Development Team: team.md
- SPEX: spex.md
- GFleur: gfleur.md
- User support: support.md
- Impressum: about.md
- User Guide:
- Overview: Docu-Main.md
......@@ -18,9 +21,12 @@ nav:
- The FLEUR input file: xml-inp.md
- More advanced settings: xml-advanced.md
- The FLEUR-AiiDA interface: http://aiida-fleur.readthedocs.io/en/develop/
- Tutorials:
- Available Tutorials: tutorials.md
- Online tutorials: online-tutorials.md
- Glossary of typical expression: glossary.md
- Tutorials/Examples:
- Tutorials: tutorials.md
- Online tutorials: online-tutorials.md
- Videos: video.md
- Example inputs: examples.md
- Developers Infomation:
- Fleur-GITLAB: https://iffgit.fz-juelich.de/fleur/fleur/
- The DOXYGEN documentation of the source code: https://fleur.iffgit.fz-juelich.de/fleur/html
......
......@@ -2,9 +2,29 @@
{% block content %}
{% if page.meta.no_toc %}
<div class="col-md-12" role="main">{% include "content.html" %}</div>
<div class="col-md-12" role="main">{% include "content.html" %}</div>
{% elif page.meta.index %}
<div class="col-md-3">
<div class="bs-sidebar hidden-print affix well" role="complementary">
<ul class="nav bs-sidenav">
<li class="main active"> <img width="200px" src="img/fleur.gif"></li>
<li><a href="#downloading-fleur">Downloading FLEUR</a></li>
<li><a href="#fleur-development-team">FLEUR development team</a></li>
<br><br><br>
<img width="80px" src="img/new.png"><br>
<li><a href="handson"> Hands-on tutorial in September</a></li>
<br><br><br>
<li><a href="https://www.flapw.de/pm/index.php"> Link to the old FLEUR-pages</a></li>
</ul>
</div>
</div>
<div class="col-md-9" 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 %}
{% block footer %}
Documentation for <a href="https://www.flapw.de">FLEUR</a> build using <a href="https://www.mkdocs.org">MkDocs</a>
{% endblock %}
......@@ -45,7 +45,7 @@ if (JUDFT_USE_MPI)
endif()
if (JUDFT_USE_HDF5)
target_compile_definitions(juDFT PUBLIC CPP_HDF)
target_link_libraries(juDFT "hdf5;hdf5_fortran")
target_link_libraries(juDFT "hdf5_fortran;hdf5")
endif()
if (JUDFT_USE_HDF5MPI)
target_compile_definitions(juDFT PUBLIC CPP_HDFMPI)
......
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