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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The minimum of energy in the above list is clearly between dataset 11 and 12, that is:. For this, you should read the section 3.

You might try to use it now, to generate two-dimensional cuts in the density, and visualize the charge density contours. The H 2 molecule would like to expand Make sure that the last line, gives the correct location of the pseudopotential. At present, more than thirty lessons are available. For each of these lessons, you are suposed to be familiarized with the corresponding tutorial for the sequential calculation. If you are a UNIX guru, it will be easy for aabinit to write a script that will drive these tuttorial calculations, changing automatically the variable ” xcart ” in the input file, and then gather all the data, in a convenient form to be plotted.

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The following schema abinut help you to understand these dependencies.

You will have a bit more freedom after that first step When tutlrial have read the input file, you can run the code, as usual it will run a few seconds. Well, more is to be said later about this These might appear in the description of some input variables You can begin to read it.

The description of the header is presented in section 6. It is the number of symmetries of the system.

In blue, one has the basic lessons. We will sbinit by hand the occupation of each spin, see the input variables occopt to be set to 2and occ.

ABINIT. Tutorial #1

It is not very long: The lessons present the basic concepts, and form a global entity: Answers to the questions, section 1. Then, from the middle of the second day all students will follow the same lectures as detailed in the plan below.

Have also a look at kpt and iscf. Note that a dozen of input variables were needed to run the first test case.

ABINIT. Tutorial #3

Supposing everything went well, we will now detail the different steps that took place: Registered User Area Login: Some of them are for the experienced user. In the present case, one must compute first the total energy of an isolated hydrogen atom. Have also a look at kpt and iscf. Computing the pseudo total energy, and some associated quantities. It is the appropriate time to read also the description of the potential files and wavefunctions files, as these files contain the same header as the density file, see sections 6.


ABINIT, third lesson of the tutorial:

Please, read it now it will take one minute or so. Change the working directory of windows 2 to “Work”: Moreover, remember that Abiniy eigenenergies are formally NOT connected to experimental excitation energies! The tutorial will cover in five days the following topics: Computation of the charge density.

See the input variable ” ionmov “, with values 2 and 7. If you decide to use this file, do not forget to change the file names in t1x. Set the input variable ” ntime ” to 10, it will be largely enough. It is the number of electronic states that will be treated by the code. Each morning lecture will consist in a 2 hour presentation including a minutes break.

These are particularly important input variables. Computational Materials Science 25, [2] X. Then, read the output file, and note the total energy. Do not forget that the CPU time will be linearly proportional to the number of k points to be treated: