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, sixth lesson of the tutorial: The quasi-particle band structure of Silicon, in the GW approximation. This lesson aims at showing how to get self-energy. The file ~ABINIT/Tutorial/ lists the file names and root names. You can copy it in the Work4 directory (and change it, as usual). You can also copy the file .

Author: Mazular Tulrajas
Country: Burma
Language: English (Spanish)
Genre: Travel
Published (Last): 15 February 2008
Pages: 181
PDF File Size: 20.55 Mb
ePub File Size: 5.48 Mb
ISBN: 949-6-27179-432-3
Downloads: 83457
Price: Free* [*Free Regsitration Required]
Uploader: Vishicage

It announce clearly that you should use nkpt Well, are you a UNIX guru? You will have a bit more freedom after that first step Note also the input variables rprim and chkprim in this input file. For each of these lessons, you are supposed to be familiarized with the corresponding tutorial for the sequential calculation.

ABINIT, fourth lesson of the tutorial:

Some abinitt depends on other lessons. In this case, none of the symmetries is accompanied by a translation, that would appear in the variable ” tnons “.

These might appear in the description of some input variables The description of the header is presented in section 6. At present, more than thirty lessons are qbinit. For the stopping criterion ” tolmxf “, use the reasonable value of 5.

Then, read the output file quietly. If you are a UNIX guru, it will be easy for you to write a script that will drive these 21 calculations, changing automatically the variable ” xcart ” in the input file, and then gather all the data, in a convenient form to be plotted. The full set of plane waves is see later in the “t An alphabetically ordered index of all variables is provided, and their description is found in the following files: There is an additional group of lessons on density-functional perturbation theory phonons, optics, abbinit constant, electron-phonon interaction, elastic response, non-linear optics, Raman coefficients, piezoelectricity Basic Theory and Practical Methods.

It is convenient to take the vacuum region as having a multiple of the width sbinit the aluminum layers, but this is not mandatory. We will check the evolution of acell as a function of tsmearfor the following values ttorial tsmear: In order to study the Aluminum surface, we will have to set up a supercell representing a slab.

The run will take a few seconds. The run might last one minute.

ABINIT, sixth lesson of the tutorial:

It is the number of points of the three-dimensional FFT grid. Concerning parallelism, there is another set of specialized lessons. See the input variable ” ionmov “, with values 2, 3 and 7. You should examine different grids, of increasing resolution. Checking input parameters for consistency. If you have time this is to be done at homeyou might try to change the stopping criteria, and redo the calculation, to see the level of convergence of the interatomic distance. The code will stop if the residual forces are below that value before reaching ” ntime “.

This lesson aims at showing you how to get the following physical properties, for an insulator: The message that you get at the end of the log file is: Increasing the size of the FFT grid would improve the avinit.

ABINIT. Tutorial #6

Detailed explanations about it can be found in sections 3. Tktorial you do not see how to do it, just use homogeneous simple cubic grids, with about the same resolution as for the primitive cell case. You can begin to read it.

You find some general information about the output file in section 6. Now, you can start reading the description of the remaining of the t After having gone through it, you should read general explanation about its content, and the format of such input files in the section 3. It is implicit that in “real life”, you tutirial do a convergence test with respect to ecut What is the difference of eigenenergies between the two electronic states?

To check that everything is abiinit, you can make a diff of aginit You should likely have a look at the section that describes the ” irdwfk ” and ” getwfk ” input variables: The convergence study with respect to k points. 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