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ABINIT, the main code¶ This document explains the i/o parameters and format needed for the main code abinit in the ABINIT package. The new user is advised to. AbInit for Atomic structure. Structure. In order to set up the atomic structure, one has to define the unit cell unit cell of the crystal or supercell for a. acell3 lattice parameters default: in bohr! to use angstrom units specify angstrom angdeg3 anglesdefines the vectors of the unit cell through the angles between the vectors. By default, given in Bohr atomic units 1 Bohr=0.5291772108 Angstroms, although Angstrom can be specified, if preferred, since these variables have the ‘LENGTH‘ characteristics. The two points define an axis of rotation of the corresponding object. Note that the rotation of the object is done BEFORE the object is translated.

Warning. One can use metallic occupation of levels in the case of a molecule, in order to avoid any problem with degenerate levels. However, it is advised NOT to use occopt = 6 and to a lesser extent occopt = 4 and 5, since the associated number of electron versus the Fermi energy is NOT guaranteed to be a monotonic function. ABINIT also optimize the geometry according to the DFT forces and stresses, or perform molecular dynamics simulations using these forces, or generate phonons, Born effective charges, and dielectric tensors, based on Density-Functional Perturbation Theory, and many more properties. Let’s test with ABINIT. We use now the input file tpaw1_5.in and the associated tpaw1_5.files file and we run ABINIT to compute values of _etotal- for several cell parameters around 3.54 angstrom, using the standard PAW dataset. ABINIT is an open-source suite of programs for materials science, distributed under the GNU General Public License. ABINIT implements density functional theory, using a plane wave basis set and pseudopotentials, to compute the electronic density and derived properties of materials ranging from molecules to surfaces to solids. ABINIT is now asked to compute values of etotal for several cell parameters around 3.54 angstrom, using the standard PAW dataset. Launch ABINIT with these files; you should obtain the tpaw1_5.out. abinit < tpaw1_5.files > tmp-log.

All the necessary input files to run the examples can be found in the ~abinit/tests/ directory where ~abinit is the absolute path of the abinit top-level directory. To execute the tutorials, you are supposed to create a working directory Work and copy there the input files and the files file of the lesson. Scopri la gamma. Con lo sguardo sempre rivolto alla ricerca e all’inovazione, ANGSTROM si rinnova.

Available versions of the code and associated help files ABINIT v8.10. Help files: installation notes, release notes, features, new user guide, abinit help, input variables, tutorials.

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