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 whenNORDER > 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 whenMODE = optimize
. WhenLMODEL = 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
andFC3_SHENGBTE = 1
. WhenLMODEL = 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) andDFSET_CV
(validation dataset). Created when the manual cross-validation mode is selected by settingCV = -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 settingCV > 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.