In examples/qe_input_source
are some example files to set up a series of QE input files.
.pos
files contain positions of surface atoms or molecule. In these files those atoms are marked
by a number 1
(atom in molecule or surface top side), 2
(surface bridge side), 3
(surface hollow side) which will be used for positioning of the molecule above the surface.
qe_template
contains all options to run a QE calculation except the atom positions.
generate_files.params
tells the script which template files to combine and how to generate
the different configurations.
python2 pysorb_mkqein.py -i examples/qe_input_source/generate_files.params -o examples/qe_input_generated
This files can then be used for QE calculation runs:
pw.x < file.in > file.out
Place a series of QE output files inside of a directory. This script will extract atom positions and energies from these files and generate a single file which contains all required information to do further analysis or generate a GULP input file.
python2 pysorb_dump.py -qe examples/qe_output -e_ref -7425.27983804 -o examples/test.qedump
to get adsorption energies for a given set of potentials.
python2 pysorb_compare.py -d examples/test.qedump -p examples/gulp_compare/model1.param -o examples/compare_run.gin
python2 pysorb_fit.py -d examples/test.qedump -p examples/gulp_compare/model1.param -o examples/fit_run.gin
# or
python2 pysorb_fit.py -d examples/test.qedump -p examples/gulp_compare/model1.param -o examples/fit_run.gin -w -t 310
gulp < file.gin > file.gout