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