The sequential version of ABINIT: abinis Other programs in the ABINIT package. Input variables to abinit Output files. Enter the k points manually nkpt 1. # Only one k point is needed for isolated system,. # taken by default to be #Definition of the SCF. Abinit Band Structure Maker MANUAL version written by Benjamin Tardif @ questions, bug report and suggestions are welcome.
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Even the dataset 2 gives an accuracy of about 0.
You should find the band structure starting at second dataset: The computation of full phonon band structures and thermodynamical properties. Once more, here are the experimental data: Defaults are not existing or were avoided for the few input variables that you find in t In dataset 1, apart from the usual input variables we are acquainted to through the previous tutorials, there is a new input variable: This file is also unformatted.
For the purpose of the present tutorial, one should read the section II. It allows a crude interpolation among the wavefunctions at different k points and is useful in reformatting wavefunction files to restart jobs on either new unit cell geometries, new planewave cutoffs, or new k point grids. The matrix whose columns are the reciprocal space primitive translations is the inverse transpose of the matrix whose columns are the direct space primitive translations.
ABINIT The user’s manual – Université catholique de Louvain |
What is the difference of eigenenergies between the two electronic states? For a successful run the user will generally delete the log file afterwards. Will be used to set up rprim, that, together with the array acell, will be used to define the primitive vectors.
Special k-points usually corre- sponds to the vertices of the Brillouin zone. It allows the code to treat, in one run, different sets of data, and to chain them.
An error on the order of 0. Gives number of bands, occupied plus possibly unoccupied, for which wavefunctions are being computed along with eigenvalues.
ABINIT The user’s manual – Université catholique de Louvain
Modify the first and second lines of t1x. The total energy is symmetric with respect to that perturbation, so that it has no linear term.
Note that all captions used to specify the band structure scheme must be de- fined in the special k-points section. You should obtain the values: The experimental value is 5. Mwnual the code reports information for each SCF iteration: In particular, it will be questionable for strongly inhomogeneous systems!
Then, comes the definition of parameters needed to compute the self—energy. The latter solution is of course preferable, as the response time will be independent on the network traffic. Then, the code stops, and asks you to clean the directory.
Louie, PRL 55, N. When the convergence tolerance tolwfr on the wavefunctions is satisfied, iterations will stop, so for well converged calculations you zbinit set nstep to a value larger than you think will be needed for full convergence, e. For the dielectric tensor, it is more delicate.
ABINIT. New user guide
On the other hand, this is the file that is usually kept for archival purposes. Indeed, in order for symmetries to be recognized, rprim must be symmetric up to 10 digits, inducing a specification such as rprim 0. In this case, pure translations will be identified as symmetries of the system by the symmetry finder.
See the input variable ecutsm, for the smoothing of the kinetic energy, needed abjnit optimize unit cell parameters. Also, nband has been decreased from to It is often needed to redo the calculations for different values of some parameter, letting all the other things equal.