TKD Master Pattern Simulations

Last Update: 1/25/2022

TKD Master Pattern Simulations

To generate the input name list files for the EMTKDmaster program, simply type

EMTKDmaster -t

The BetheParameters.template file is explained in the help page for the EBSD master program; the other input file, EMTKDmaster.template, has the following content:

 &TKDmastervars
! smallest d-spacing to take into account [nm]
 dmin = 0.05,
! number of pixels along x-direction of the square master pattern  (2*npx+1 = total number)
 npx = 500,
! name of the energy statistics file produced by EMMCfoil program; relative to EMdatapathname
! this file will also contain the output data of the master program
 energyfile = 'relative path/MCoutput.h5',
! number of OpenMP threads
 nthreads = 2,
! BetheParameters file name
 BetheParametersFile = 'BetheParameters.nml',
! use kinematical approximation ?
 kinematical = .FALSE., 
! do you wish to receive a notification (Email or Slack) when the program completes ?
 Notify = 'Off', 
! name of EMMCOpenCL output file to be used to copy the MC data from for this master pattern run;
! This can be used to perform multiple master pattern runs starting from the same MC data set without
! having to rerun the MC computation.  Leave this variable set to 'undefined' if not needed.
 copyfromenergyfile = 'undefined',
! if copyfromenergyfile is not 'undefined', then:
!   - for EMsoft developers who have the EMsoft_SDK installed, the following parameter will be ignored;
!   - all other users will need to provide the full path to the h5copy program here
 h5copypath = 'undefined',
! setting this parameter to .TRUE. forces the program to add all atom contributions together
! instead of keeping them separate, which is the default; this option can be used to keep the
! master file for structures with many atoms in the asymmetric unit to a manageable size.
 combinesites = .FALSE.
! restart computation ?
 restart = .FALSE.,
! create output file with uniform master patterns set to 1.0 (used to study background only)
 uniform = .FALSE.,
 /

 /```
As for the other SEM modalities, the *energyfile* parameter is the filename generated by the Monte Carlo program, and the master pattern data sets will be written to this same file.  The other parameters are identical to those used for EBSD and ECP master pattern runs.

The program can be executed as follows:
```fortran
EMTKDmaster filename.nml

Note that the template files must be renamed with extension .nml in order for the program to be able to detect the input file. A typical master pattern run can take a considerable amount of time, especially for large low symmetry unit cells.