Input and output

odatse-LEED module is a Solver which calculates the Rocking curve from atomic positions etc., using SATLEED, and returns the deviation from the experimental Rocking curve as \(f(x)\).

In this section, the input parameters, the input data, and the output data are explained. The input parameters are taken from the solver entry of the Info class. The parameters are specified in [solver] section when they are given from a TOML file. If the parameters are given in the dictionay format, they should be prepared as a nested dict under the solver key. In the following, the parameter items are described in the TOML format.

The input data consist of target reference data, and the bulk structure data. The output data consist of files containing the result of optimization. Their contents will be shown in this section.

Input parameters

Input parameters are specified in subsections in the solver section (config and reference).

[config] section

  • path_to_solver

    Format: string

    Description: Path to the solver satl2.exe .

[reference] section

  • path_to_base_dir

    Format: string

    Description: Path to the directory which stores exp.d, rfac.d, tleed4.i, tleed5.i, tleed.o, short.t.

Reference file for Solver

Target reference file

The file containing the data to be targeted to fit. Edit tleed4.i in path_to_base_dir in the [reference] section. Add the number you want to optimize to optxxx (where xxx is a three-digit number in the format 000, 001, 002, …). (where xxx is a three-digit integer in the form 000, 001, 002, …). Note that the number of xxx must match the order and number of variables in the list of odatse-LEED variables to be optimized. Note that if IFLAG and LSFLAG are not set to 0, the satleed side is also optimized.

An example file is shown below.

1  0  0                          IPR ISTART LRFLAG
1 10  0.02  0.2                  NSYM  NSYMS ASTEP VSTEP
5  1  2  2                       NT0  NSET LSMAX LLCUT
5                                NINSET
1.0000 0.0000                  1      PQEX
1.0000 2.0000                  2      PQEX
1.0000 1.0000                  3      PQEX
2.0000 2.0000                  4      PQEX
2.0000 0.0000                  5      PQEX
3                                 NDIM
opt000 0.0000 0.0000  0           DISP(1,j)  j=1,3
0.0000 opt001 0.0000  0           DISP(2,j)  j=1,3
0.0000 0.0000 0.0000  1           DISP(3,j)  j=1,3
0.0000 0.0000 0.0000  0           DISP(4,j)  j=1,3
0.0000  0                         DVOPT  LSFLAG
3  0  0                           MFLAG NGRID NIV
...

Output file

In leed, the output files are stored in the folder with the MPI rank number.