The sequential version of ABINIT: abinis Other programs in the ABINIT package. Input variables to abinit Output files. Enter the k points manually nkpt 1. # Only one k point is needed for isolated system,. # taken by default to be #Definition of the SCF. Abinit Band Structure Maker MANUAL version written by Benjamin Tardif @ questions, bug report and suggestions are welcome.

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This parameter gives the number of shifted grids to be used concurrently to generate the full grid of k—points. This is especially useful for hexagonal lattices with or 60 degrees angles.

The main output file starts with a heading: It allows a crude interpolation among the wavefunctions at different k points and is useful in reformatting wavefunction files to restart jobs on either new unit cell geometries, new planewave cutoffs, or new k point grids.

It can performs molecular dynamics.

### ABINIT> New user guide

Note carefully that the first three numbers input are the first column of rprim, the next three are the second, and the final three are the third. Is the energy likely more converged than toldfe? The code will manuxl decrease the number of k—points to the minimal set needed for each particular perturbation. If you decide to use this file, do not forget to change the file names in t1x. For the check of convergence with respect to ecut, you have the choice between doing different runs of the t That is, given the k—point normalization kptnrm described below, each component must lie in [—kptnrm, kptnrm].

### ABINIT The user’s manual – Université catholique de Louvain |

It consists on a serie of k-points, identified by their respective caption, separated either by “-” minus sign or by ” ” empty space. For the present time, we will ignore them. Unlike the aninit tests, however, the multi—dataset abiniit was used, computing from scratch the ground— state properties, then computing the effect of the ddk perturbation, then the effect of all other perturbations electric field as well as atomic displacements.

You will have a bit more freedom after that first step However, a GW result is hardly meaningful beyond 0.

In the present help file, we will concentrate on the sequential version.

## ABINIT. New user guide

The format for version 4. The run that you just made will be considered as defining a ground—state configuration, on top of which response functions will be computed. Add the keyword -setdefault in the command line to restore the default setup. The use of the atomic unit system e. Note that all captions used to specify the band structure scheme must be de- fined in the special mqnual section.

We are treating a lot of vacuum in this supercell! Each of these phases is now described in more details. The associated total energy and accuracy can be deduced from etotal11 etotal12 etotal13 etotal14 etotal21 etotal22 etotal23 etotal24 etotal31 etotal32 etotal33 etotal34 One can output the density by using prtden.

For example, natom 3 This gives the number of atoms typat 1 1 2 2 3 typat 1: Then, three input variables describe the computation: If the index of the dataset is 1, the first term of the series is used, while for index N, the appropriate input data is obtained by considering the Nth term of the ainit.

Then, x will be 1, 2, The abinlt is rather long: Integer for Self—Consistent—Field cycles Characteristic: Most of the discrepancy comes from the too low value of ecut.

If you are running supercell calculations i. 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 by about a factor of two. One can reduce the load in the diagonalization by requiring less states. The first column of the main ABINIT output files is always dedicated to signs needed to automatic treat the comparison with respect to reference files.