Commit a1fe2c2e authored by Christoph Friedrich's avatar Christoph Friedrich

Updates for Workshop version (05.00).

parent 25a91c0f
......@@ -27,7 +27,7 @@ Special options can be given to the configure script:
* ``--enable-mpi``: Build parallel version (requires an MPI-3 compiler).
* ``--enable-load``: Load wavefunctions from harddisc when needed (otherwise stored in memory).
* ``--with-wan``: Build with Wannier-function support (Wannier-function support requires the Wannier90 library, whose location can be specified with ``--with-wan=DIR``).
* ``--with-dft=PROG``: Build with an interface to the DFT program "PROG" instead of the default, which is fleur.v26 (2019.02); currently, only "fleur" (FLEUR MaX Release 3 v0.27) is available as an alternative.
* ``--with-dft=PROG``: Build with an interface to the DFT program "PROG" instead of the default, which is fleur.v0.26b (2019.02); currently, only "fleur" (FLEUR MaX Release 3 v0.27) is available as an alternative.
* ``--prefix=PREF``: Executables will be installed in directory "PREF" (/usr/local is default).
Enter ``./configure -h`` for a full list of configuration options.
......
......@@ -73,11 +73,11 @@ Rev. B 94, 064433 (2016).
M. C. T. D. Müller, C. Friedrich, and S. Blügel, "Electron-magnon scattering
in elementary ferromagnets from first principles: lifetime broadening
and band anomalies", accepted for publication in Phys. Rev. B.
and band anomalies", Physical Review B 100, 045130 (2019)
C. Friedrich,"Tetrahedron integration method
for strongly varying functions: Application to the `GT` self-energy",
submitted to Phys. Rev. B.
Phys. Rev. B 100, 075142 (2019)
R. Sakuma, C. Friedrich, T. Miyake, S. Blügel,
and F. Aryasetiawan, "`GW` calculations with spin-orbit coupling:
......
......@@ -18,12 +18,12 @@ The Fleur code is an implementation of KS-DFT based on the FLAPW method. Consult
.. _Fleur manual: http://www.flapw.de/pm/index.php?n=User-Documentation.FLEUR
We distinguish between an old and a new generation of Fleur versions. In the long run, the old versions will become
We distinguish between an old (v0.26b) and a new generation (MaX releases) of Fleur versions. In the long run, the old versions will become
obsolete. However, as of now, the new Fleur versions have not been completely integrated.
Therefore, both are documented here.
Old Fleur
==========
Fleur v0.26b (2019.03)
======================
In the Fleur input file there is a flag for writing out the necessary data for a Spex calculation. It is called ``gw`` and is appended to line 23 of the Fleur "inp" file:
``23|vchk=F,cdinf=F,pot8=F,gw=n,numbands=N``
......@@ -50,8 +50,8 @@ The output files are
Furthermore, Spex needs the Fleur file "sym.out".
New Fleur
==========
Fleur MaX Release 3 v0.27
=========================
Spex has to be configured with ``--with-dft=fleur`` to compile the interface to the new Fleur MaX versions (see :numref:`installation`).
In the Fleur "inp.xml" file, there is a flag for writing out the necessary data for a Spex calculation.
......@@ -79,7 +79,7 @@ Furthermore, Spex needs the Fleur file "sym.out", which contains the symmetry op
Self-consistent *GW* calculations (also HF, PBE0, etc.) are not yet possible with the new Fleur code. Please use the old Fleur code for this feature.
A short tutorial can be found at:
http://www.flapw.de/pm/index.php?n=User-Documentation.Tutorial-DFT-Lecture-2018-DAY10
https://www.flapw.de/site/CECAM-2019-tut/Day_4_Hands-on_Spex/
Remarks about MT basis
+++++++++++++++++++++++
......
......@@ -42,7 +42,7 @@ Compilation
.. highlights:: In case of compiler errors, the first thing to try is cleaning up with ``make clean`` before running ``make``.
If this does not solve the problem, please inform us.
We have successfully compiled and run the code with the Intel Fortran compiler (since version 12.1.3), Gfortran (since version 4.9), and NAG Fortran (since version 6.2 6214).
We have successfully compiled and run the code with the Intel Fortran compiler (since version 12.1.3), GFortran (since version 4.9), and NAG Fortran (since version 6.2 6214).
As of May 2018, PGI compilers have a bug (TPR 23745) that prevents compilation of the Spex code. For the parallelized version, we have used Intel MPI, MPICH, and Open MPI.
**My compiler fails to link the object files.**
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment