A port to make CP2K input files for fc calculation of alamode software and some useful postprocessing tools
Discription:
cat2fc.m : creat fractinal coordinate data from cartesian coordinate of xyz files
alm2cp.m : using MATLAB to create CP2K input files and coordinate files from xyz files and configuration files
fc2alm.m : using MATLAB to create alamode input DFSETs from force files exported from CP2K and configuration files
drawspec.m : using MATLAB to draw spectral heat conductivity in form of .kl.spec
drawmodes.m : using MATLAB to draw phonon eigenmodes of system
Using:
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enlarge the unit cell and fully optimize it using CP2K.
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grep the cartesian coordinates of the last optimization step from xyz files and cell parameters from cell files, then create another xyz file as input of cat2fc.
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get fractional coordinates and then copy it to alamode input files, then suggest the displacement using alm, finally get the configuration files as input
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run alm2cp.m then get CP2K inputs
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run CP2K codes using circulation of bash scripts
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run fc2alm.m then get DFSETs
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run anphon then get force constants for other jobs