The heatmode.out output file

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Brief Description

This file contains the modal heat current generated by the Green-Kubo Modal Analysis (GKMA) method.

The keyword which produces the current file

File format

This file reads:

[math]J^{x,in}_{1,1}[/math] [math]J^{x,out}_{1,1}[/math] [math]J^{y,in}_{1,1}[/math] [math]J^{y,out}_{1,1}[/math] [math]J^{z}_{1,1}[/math]
[math]J^{x,in}_{1,2}[/math] [math]J^{x,out}_{1,2}[/math] [math]J^{y,in}_{1,2}[/math] [math]J^{y,out}_{1,2}[/math] [math]J^{z}_{1,2}[/math]
: : : : :
[math]J^{x,in}_{1,n}[/math] [math]J^{x,out}_{1,n}[/math] [math]J^{y,in}_{1,n}[/math] [math]J^{y,out}_{1,n}[/math] [math]J^{z}_{1,n}[/math]
[math]J^{x,in}_{2,1}[/math] [math]J^{x,out}_{2,1}[/math] [math]J^{y,in}_{2,1}[/math] [math]J^{y,out}_{2,1}[/math] [math]J^{z}_{2,1}[/math]
: : : : :
  • Each output is in units of eV3/2amu-1/2
  • The indices denote the output number (left) and the bin (right).
  • Each output will have [math]n[/math] bins which are determined by the compute_gkma keyword inputs.

Tips

  • The thermo Python package contains code to process this output file.