ABINIT, first lesson of the tutorial: The H2 molecule, without convergence studies. This lesson aims at showing how to get the following physical properties. ABINIT, third lesson of the tutorial: Crystalline silicon. This lesson aims at showing you how to get the following physical properties, for an insulator: the total. Abinit tutorials based on AbiPy. Contribute to abinit/abitutorials development by creating an account on GitHub.
|Published (Last):||14 June 2004|
|PDF File Size:||19.80 Mb|
|ePub File Size:||11.74 Mb|
|Price:||Free* [*Free Regsitration Required]|
Read the corresponding Cut3D help file. You find some abint information about the output file in section 6. How many SCF cycles were needed to have the toldfe criterion satisfied?
ABINIT. Tutorial #1
There is an additional group of lessons on response functions phonons, optics, dielectric constant, electron-phonon interaction, elastic response, non-linear optics, Raman coefficients, piezoelectricity You should read the output file, and note the tiny differences related with the spin-polarisation: Finally, it might also be that the default FFT algorithm differs from the one of the reference machine, in which case the line mentioning fftalg will differ ifftalg will not be To make the tutorial attractive and highly beneficial to all students, we propose to deal with 2 groups in parallel during the first two days, giving a lectures on the PAW implementation to advanced students during the time beginners learn the basics of DFT and its implementation in ABINIT.
Before following the tutorials, you should have read the “new user’s guide”as well as the pages of the paper ” Iterative minimization techniques for ab initio total-energy calculations: What is the difference of eigenenergies between the two electronic states? Have also a look at kpt and iscf.
Finally, in order to make numerical errors cancel, it is important to compute the above-mentioned difference in the same box, for the same cut-off, and even for a location in the box that is similar to the molecule case although the latter might not be so important.
ABINIT, third lesson of the tutorial:
It is the number of electronic states that will be treated by the code. What is the difference of eigenenergies between the two electronic states? You can look at the content of the Work directory. Please, read it now.
ABINIT. Tutorial #3
Well, more is to be said later about this For Hydrogen, we are lucky that the ground state is spherical 1s orbitaland that the highest occupied level and lowest unoccupied level, although degenerate, have a different spin. This is possible because there are defaults values for the other input variables. At present, more than thirty lessons are available. Specialized lessons except response functions and many-body perturbation theory: Extensive on-line tutorials and an active forum already provide a helpful basic support to users.
Only differences of eigenenergies, as well as differences with the potential.
That is, 21 calculations. Suppose you decide to examine the interatomic distances from 1. Computing the pseudo total energy, and some associated quantities.
In the present case, one must compute first the total energy of an isolated hydrogen atom. It has been computed by counting the number of valence electrons in the unit cell summing the valence electrons brought by each pseudopotential then occupying the lowest states look at the ” occ ” variableand adding some states at least one, maybe more, depending on the size of the system.
You should read the output file, and note tutlrial tiny differences related with the spin-polarisation: Note that the present tutorial will use four different windows: Set the input variable ” ntime ” to 10, it will be largely enough.
You might try the following series of grids: If you decide to use the t You should first try to translate the unformatted abinih data to indexed formatted data, by using option 6 in the adequate menu. The run will take a few seconds.
The latter reference is a must if you have not yet used another electronic structure code or a Quantum Chemistry package. It is also worth to change the stopping criterion for the SCF cycle, in order to be tutoria that the forces generated for each trial interatomic distance are sufficiently converged.
This is the multi-dataset mode. If you do not run on a PC under Linux, you might also have small numerical differences, on the order of 1. Look at the t