ASE Manual Release 3.6.1.2825 CAMd - CampOS Wiki

ASE Manual, Release 3.6.1.2828
Current Limitations
The calculator supports only total energy and forces no stress strain implemented in exciting yet. However it is
planned to be implemented soon. http://exciting-code.org/current-developments.
The keywords on the constructor are converted into attributes of the groundstate element. No check is done
there and not all options are accessible in that way. By using the template one can exceed this limitation.
FLEUR
Introduction
FLEUR is a density-functional theory code which uses the full potential linearized augmented plane-wave
(FLAPW) method. FLEUR can be applied to any element in the periodic table, and the code is well suited
especially to surfaces and magnetic materials.
Environment variables
In order to use FLEUR through ASE, two environment variables have to be set. FLEUR_INPGEN should point to
the simple input generator of FLEUR, and FLEUR to the actual executable. Note that FLEUR has different executables
e.g. for cases with and without inversion symmetry, so the environment variable has to be set accordingly.
As an example, the variables could be set like:
$ export FLEUR_INPGEN=$HOME/fleur/v25/inpgen.x
$ export FLEUR=$HOME/fleur/v25/fleur.x
or:
$ export FLEUR="mpirun -np 32 $HOME/fleur/v25/fleur.x"
for parallel calculations.
FLEUR Calculator
Currently, limited number of FLEUR parameters can be set via the ASE interface Below follows a list of supported
parameters
7.14. Calculators 129