Within the tools/ folder, a new script is created titled miz_chemical_shift. This script is designed to take the output of a single .castep coreloss calculation and calculate the chemical shift of the core-hole calculation relative to the ground state energy calculation without a core hole, as described by Mizoguchi et. al. 2009 J. Phys.: Condens. Matter21 104204.
In addition, a new keyword has been added to OptaDOS, core_chemical_shift which is either inserted into the .odi file using the miz_chemical_shift script or supplied by the user and shifts the output of a core calculation to the relevant chemical shift value. For example:
core_chemical_shift : 11444.28
Would shift the x-xaxis of a correspoding coreloss calculation by 11444.28 eV. This code is aimed at streamlining the process of calculating this chemcial shift across multiple structures or configurations, and allow optados to output the shifted coreloss spectrum.
Within the
tools/folder, a new script is created titledmiz_chemical_shift. This script is designed to take the output of a single .castep coreloss calculation and calculate the chemical shift of the core-hole calculation relative to the ground state energy calculation without a core hole, as described by Mizoguchi et. al. 2009 J. Phys.: Condens. Matter 21 104204.In addition, a new keyword has been added to OptaDOS,
core_chemical_shiftwhich is either inserted into the .odi file using themiz_chemical_shiftscript or supplied by the user and shifts the output of acorecalculation to the relevant chemical shift value. For example:core_chemical_shift : 11444.28Would shift the x-xaxis of a correspoding coreloss calculation by 11444.28 eV. This code is aimed at streamlining the process of calculating this chemcial shift across multiple structures or configurations, and allow optados to output the shifted coreloss spectrum.