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.
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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. It is also worth to change the stopping criterion for the SCF cycle, in order to be sure that the forces generated for each trial interatomic distance are sufficiently converged.
See the input variable ” ionmov “, with values 2 and 7. Lessons cover the basics, other lectures are more specialized. This was already informally happening in previous schools and found beneficial by all types of students. You can find more information about messages in the log file in the section 6. Please, read it now it will take 30 seconds or less.
The interatomic distance in the t The first step the most important, and the most difficult! If you do not run on a PC under Linux, you might also have small numerical differences, on the order of 1. The tutorial courses provide a unique opportunity for users to build a solid and structured background on how physical quantities are practically computed within the code, in a more pedagogical setting, and with more practical details than in the literature.
Suppose you decide to examine the interatomic distances from 1. It is the number of points of the three-dimensional FFT grid.
You might try to plot these data. Detailed explanations about it can be found in sections 3.
We will define by hand the occupation of each spin, see the input variables occopt to be set to 2and occ. You might also have other differences in the paths of files.
It has been derived from ” ecut ” and the dimension of the cell ” acell “. You should first examine the “t Computing the total energy, and some associated quantities. You can begin to read it. Gonze, First-principles responses of solids to atomic displacements and homogeneous electric fields: In addition, more complex examples are given than those found in the basic abinjt tutorials, and the interaction with experts helps new users fine-tune parameters to deal properly with the calculations on a case-to-case basis.
You should likely have a look at tutrial section that describes the ” irdwfk ” and ” getwfk ” input variables: There are different algorithms to do that. Also later, we will look at this file, and learn about its content. Thu 26 May This lesson should take about 1 hour to be done.
ABINIT, third lesson of the tutorial:
Linear abonit non-linear responses: 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 Supposing everything went well, we will now detail the different steps that took place: The detailed program is still subject to tuning, and will be announced as soon as possible.
The minimum of energy in the above list is clearly between dataset 11 and 12, that is:. The maximal number of plane waves ” mpw ” is mentioned in the memory evaluation section: There is a group of lessons that can be started without any other prerequisite than the lessons 1 to 4, and that you can do in any order there are some exceptions, though: There are different algorithms to do that.
Lessons cover the basics, other lectures are more specialized.
Welcome to the ABINIT Tutorial
This exercise will allow you to learn how to use multiple datasets. B 55, You might try to use it now, to generate two-dimensional cuts in the density, and visualize the charge density contours.
How titorial SCF cycles were needed to have the toldfe criterion satisfied? For further treatment, you might choose to select another option than 6.
If you get something else, you should ask for help! Well, more is to be said later about this You find some general information about the output file in section 6.
ABINIT tutorial, first (basic) lesson:
So, take a few minutes to have a look at the input variables of t Read the corresponding Cut3D help file. This is the multi-dataset mode.
Well, this is not completely right, as the code took advantage of the time-reversal symmetry, valid for the k-point 0 0 0to decrease the number of planewave tutorail about a factor of two.
If you decide to use the t Jump to its end. Matter 21, In particular, in this tutorial course we propose to cover responses with respect to strain, the computation of Raman tensors, and the PAW treatment of the response to electric and magnetic fields. So, in the Work directory, type: