Info SubmoduleΒΆ

Note

This feature is only present in version 6.3 and newer

The info submodule allows to acquire information about the geometry as it would be processed in a full xtb run, but without actually performing a calculation.

The info submodule is invoked by

xtb info <geometry> [geometry] ...

and can handle multiple (read several thousand) input files sequentially.

In the normal run mode, with one input file, the info submodule will show the number of atoms found, the identifier map and geometry specific information as printed in the property printout. These information can be used to verify xtb will correctly read the input structure, in case of errors the info submodule will return with a non-zero exit code.

The identifier map printed can be used in the detailed input to select certain group of atoms and is printed to show the found species and mapping in the input file

ID    Z sym.   atoms
 1    6 C      1, 6-7, 13, 14
 2    7 N      2, 4, 9, 12
 3    6 C*     3, 10
 4    8 18O    8
 5    8 O      11
 6    1 D      15-17
 7    1 H      18-24

In batch mode, with multiple input files, the info submodule will generate additional diagnostics regarding the input files

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
 Processed 2474 individual inputs
 11/2474 inputs failed info check(  0.4%)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

An summary of the errors will be found in the standard output when the file was processed, in case an error is encounter the info submodule will return with a non-zero exit code. Processing is not aborted due to errors. This can be used to validate structures before performing actual calculations.