The parameters are input to the code from a single input file.Įach parameter is provided by giving the name of the input variable and then placing Multi-dataset possibility that will be explained in section 3.3. We first explain the content of the input file without use of the Note that this input file was called ab_in in the example of the introduction. Martinģ The input file ¶ 3.1 Format of the input file ¶ 1 to 13, andĪppendices L and M of this book by R. If you have never used another electronic structure code or a QuantumĬhemistry package, you should browse through the Chaps. Note that this paper does NOT reflect the present status of the code.ĪBINIT is closer in spirit to the paper of Kresse and Furthmuller. We recommend a good introduction to many different concepts valid for thisĬode, available in this Reviews of Modern Physics article. The trade-off between accuracy and computationalĮfficiency is present in many places of the code, and addressed briefly at the Representation of the functions, but not too large, for reasons ofĬomputational efficiency. Points, called ngfft, should be sufficiently large for adequate This grid of points will also be the starting point of Fastįourier Transforms between real and reciprocal space. Its spacing will be determined by theĬut-off energy ecut of the planewave basis in The representation of potential, density and wavefunctions in real space willīe done on a regular 3D grid of points. Which is a potential-based conjugate gradient algorithm.
#ECUT6 UPDATE#
The iterative minimization algorithm is a combination ofįixed potential preconditioned conjugate gradient optimization of wavefunctionĪnd a choice of different algorithms for the update of the potential, one of The Density Functional Theory, based upon a plane wave basis set and separable
The code is an implementation of the Local Density Approximation to Problem are described in part in different review papers as well as research The methods employed in this computer code to solve the electronic structure If you do not underderstand the standard Unix syntax above, please get familiarized with Unix before continuing.Ģ The underlying theoretical framework and algorithms ¶ On the platform that is considered for running the code. Variations of the above commands could be needed, depending on the flavor of Unix that is used Nevertheless, the names of all input/output/temporary abinit files can also be tuned. abi is the most usual for the abinit input file, likewise the suffix. YAML-based test suite Python tools and APIĪctually, the user can specify any names he/she wishes for any of these files. Zero-point renormalization of the band gap and temperature-dependent band gaps Tutorial on polarization and finite electric fields 2 The underlying theoretical framework and algorithmsĤ The pseudopotential files and PAW atomic data filesĥ.9 Control of output in the parallel caseĬalculation of *U* and J using Cococcioni's approach
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