Debye Waller Factors Calculation¶
The script make_TDS_DW create the DW factors for a given temperature. The script does an integral sum over the whole Brillouin zone using previous knowledge of the dynamical matrix that has been obtained, through make_TDS_Simmetrization. The output is written into the hdf5 file associated to the castep output file.
The usage is
make_TDS_DW castep_filename input_filenamethe file castep_filename can be either the name of the original castep output our the associated hdf5 file. In any case the associated hdf5 file must exist already (make_TDS_Simmetrization must be runned beforehand )
The input_file must set the variables :
 TEMPERATURE
 APPLYTIMEREVERSAL
using a python syntax
The input variables are documented with docstrings below

make_TDS_DW.
APPLYTIMEREVERSAL
= 1  write APPLYTIMEREVERSAL=1 in input file to duplicate eigenvectors at K to get those at K by complex conjugation
 write APPLYTIMEREVERSAL=0 otherwise

make_TDS_DW.
Temperature
= 100.0 The temperature at which DW factors are calculated. Units are Kelvin

TDS_Simmetry.
CalcDWatT
(Temperature, calculatedDatas, filename=None, md5postfix=None, overwrite=False, key=None, MAKING=0, simmetries_dict=None)[source]¶ The DebyeWaller coefficients are calculated atom by atom. For each atom they consist in a 3X3 matrix :
where the sum of weigths is one (weigths are given by abinitio griding).
The DebyeWaller factors are given in atomic units. Internally the routine takes temperature in Kelvin and converts it to Hartree, while the eigenvetors e are dimensionles, the frequencies calculated from the abinitio dynamical matrix are given in units of 1/cm and are converted also to Hartree