5.2. ALM: Output files

  • PREFIX.pattern_HARMONIC, PREFIX.pattern_ANHARM?

These files contain displacement patterns in Cartesian coordinate. The length of displacement is normalized to unity for each atom. Created when MODE = suggest. Patterns for anharmonic force constants are printed only when NORDER > 1.

  • PREFIX.fcs

Harmonic and anharmonic force constants in Rydberg atomic units. In the first section, only symmetry-reduced force constants are printed. All symmetry-related force constants are shown in the following section with the symmetry prefactor (\(\pm 1\)). Created when MODE = optimize.

  • PREFIX.xml

An XML file containing the necessary information for performing phonon calculations. The files can be read by anphon using the FCSXML-tag. Created when MODE = optimize. When LMODEL = enet | adaptive-lasso, the file is created only when the cross-validation mode is off (CV = 0).

  • PREFIX.FORCE_CONSTANT_3RD

Third-order force constants in the FORCE_CONSTANT_3RD format of the ShengBTE code. Created when MODE = optimize and FC3_SHENGBTE = 1. When LMODEL = enet | adaptive-lasso, the file is created only when the cross-validation mode is off (CV = 0).

  • PREFIX.cvset

This file contains training and validation errors of cross-validation performed with the manually given DFSET (training dataset) and DFSET_CV (validation dataset). Created when the manual cross-validation mode is selected by setting CV = -1.

  • PREFIX.cvset[1, …, CV]

These files contain training and validation errors of cross-validation performed for CV subsets. Created when the automatic cross-validation mode is selected by setting CV > 1.

  • PREFIX.cvscore

The mean value and standard deviation of the training and validation errors are reported. Created when the automatic cross-validation (CV > 1) is finished.