In python, it is very easy to parse phonopy’s The basic of the YAMLįormat is found easily on the web. Those libraries to parse YAML files and analyze the data easily in conjunction ForĮach computer language, e.g., Ruby, each YAML parser is prepared and you can use Translated to the combination of lists and dictionaries in the python case. Most phonopy results are written in the YAML format. The format is hopefully understood just looking into it.ĭisplacement is written in Cartesian coordinates.hdf5 files # Phonopy_disp.yaml contains information used to create supercells withĭisplacements.

Running pre-process ( phonopy_disp.yaml) or post-process ( phonopy.yaml).

Phonopy configurations and crystal structures are stored in these files when The projected_dos.dat of thisĮxample is starting with the following lines: The order of atoms in the primitive cell isĬonfirmed running phonopy with the -v option. NaCl example, there are two atoms in the primitive cell, The following colums are the projectedĭensity of states for atoms in the primitive cell. The first column is the phonon frequency. Total_dos.dat and projected_dos.dat are viewed using the auxiliary tool Total and projected DOS are stored in the simple Is symmetric, only six elements of it, xx, yy, zz, yz, xz, xy, are written in Since the matrix for each atom at a temperature Mean square displacement matricies of atomsĪre stored in the YAML format. The results projected along Cartesianl coordinates, therefore three values forĮach atom at a temperature, are written into the file. Without projecting eigenvectors along a specific direction, Mean square displcements of atoms are stored The auxiliary tool phonopy-propplot ( phonopy-propplot) can be used to plot Thermal properties calculated are stored in the ( QPOINTS tag) is stored in the YAML format. Mesh-sampling mode ( MESH tag) is stored in the YAMLĪ set of frequencies calculated by the q-points mode mesh.yaml #Ī set of frequencies on irreducible q-points of a q-point mesh by the Gnuplot-style format using the -gnuplot option. Phonopy-bandplot can convert the data in the YAML format to that in the Sets of phonon frequencies on band paths calculated by theīand.yaml is viewed using the tool phonopy-bandplot ( phonopy-bandplot). The output data are stored in the following files on the current directory.

Yaml formatter atom