The anaddb utility¶
This file explains the use and i/o parameters needed for the “Analysis of Derivative DataBase” code.
This code is able to compute interatomic force constants, but also, more
generally, many different physical properties from databases containing
derivatives of the total energy (Derivative DataBases - DDB).
The user is not supposed to know how the Derivative DataBase (DBB) has been generated. He/she should simply know what material is described by the DDB he/she wants to use.
If he/she is interested in the generation of DDB, and wants to know more about this topic, he/she will read different help files of the ABINIT package, related to the main ABINIT executable, to the DFPT features of ABINIT, and to the DDB merge tool.
In short, a Derivative DataBase contains a list of derivatives of the total energy with respect to three kind of perturbations: phonons, electric field and stresses. The present code analyses the DDB, and directly gives properties of the material under investigation, like phonon spectrum, frequency-dependent dielectric tensor, thermal properties.
Given an input file (parameters described below), the user must create a “files” file which lists names for the files the job will require, including the main input file, the main output file, the name of the DDB, and some other file names optionally used for selected capabilities of the code.
The files file (called for example ab.files) could look like:
anaddb.in anaddb.out ddb band_eps gkk anaddb.ep ddk
In this example:
- the main input file is called “anaddb.in”,
- the main output will be put into the file called “anaddb.out”,
- the input DDB file is called “ddb”,
- information to draw phonon band structures will go to band_eps
- the input GKK file is called “gkk” (used only for electron-phonon interactions)
- the base filename for electron-phonon output “anaddb.ep” (used only for electron-phonon interactions)
- the file name for ddk reference files: these are the GKK files generated in k-point derivative runs, using the prtgkk abinit input variable (used only for electron-phonon transport calculations)
Other examples are given in the ~abinit/test/v2 directory. The latter three filename information is often not used by anaddb. The maximal length of names for the main input or output files is presently 264 characters.
The main executable file is called anaddb. Supposing that the “files” file is called anaddb.files, and that the executable is placed in your working directory, anaddb is run interactively (in Unix) with the command:
anaddb < anaddb.files >& log
or, in the background, with the command
anaddb < anaddb.files >& log &
where standard out and standard error are piped to the log file called “log”
Piping the standard error, thanks to the ‘&’ sign placed after ‘>’ is really important for the analysis of eventual failures, when not due to ABINIT, but to other sources, like disk full problem.
The user can specify any names he/she wishes for any of these files. Variations of the above commands could be needed, depending on the flavor of UNIX that is used on the platform that is considered for running the code.
The syntax of the input file is strictly similar to the syntax of the main abinit input files: the file is parsed, keywords are identified, comments are also identified. However, the multidataset mode is not available.
2 Input variables¶
This ANADDB utility is able to perform many different tasks, each governed by a selected set of input variables, with also some input variables common to many of the different tasks. The ‘flag’ variables activates the different tasks e.g. dieflag@anaddb, thmflag@anaddb, elphflag@anaddb
The list of input variables for the anaddb input file are presented in the anaddb varset variable set. In order to discover them, it is easier to use the different tutorials: start with the second DFPT tutorial, then follow the tutorial on elasticity and piezoelectricity, the tutorial on electron-phonon interaction, and the tutorial on non-linear properties.