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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ABINIT The user’s manual – Université catholique de Louvain
Note that this diagonalization is performed in a routine outkss. The very first step is a detailed tour of xbinit input and output files: The matrix whose columns are the reciprocal space primitive translations is the inverse transpose of the matrix whose columns are the direct space primitive translations.
We provide some reasonable parameters without checking convergence.
There is a set of Teter hardness—conserving potentials, a manial of Troullier—Martins potentials, a few Goedecker—Teter—Hutter pseudopotentials, and Hartwigsen— Goedecker—Hutter potentials for the whole periodic table. Response—function calculation of a second derivative of the total energy.
ABINIT. New user guide
In this first dataset, we asked also the self—consistent cycle to be done for nine bands. So, you run t In order to complete a standard GW calculation, one has to: So, you should set up in your input file, for the first dataset, a usual SCF calculation in which you output the density prtden 1and, for the second dataset: It is now time to have a look at the two output files of the run. Indeed, ecutwfn has been decreased from 4.
Do not test all the k—point grids, only those with nkpt 2 and We will define by hand the occupation of each spin, see the input variables occopt to be set to 2and occ. When ecut is increased, and the sampling of k—points is improved, the sum of the two charges goes closer to zero. The run lasts a few seconds.
On the avinit hand, this is the file that is usually kept for archival purposes. Because of machine precision, it is not worth to try to obtain differences in energy that are smaller than about 1.
For the check of convergence with respect to ecut, you have the choice between doing different runs of the t The latter solution is of course preferable, as the response time will be independent on the network traffic.
If you are running calculations to relax or equilibrate structures, i. Running the code is described in the section 1. You should be able to find the place where the iterations for the minimization with respect to the unique perturbation take place: The different variables corresponding to each dataset are echoed using the same indexing convention as for the input step.
It contains dimensionless numbers in terms of which the cartesian coordinates would be: Note that an overall norm for the k—points is supplied by kptnrm.
This apply to optionally written wavefunction, density, potential, or density of states files. In the meantime, you should read the following. It is meant to avoid some divergences that might occur in the calculation due to integrable poles along the integration path.
The full list of input variables, all of which are provided in the single input file, is given in the ABINIT input variables file.
The iterative minimization algorithm is a combination of fixed potential preconditioned conjugate gradient optimization of wavefunction and a choice of different algorithms for the ablnit of the potential, one of which is a potential—based conjugate gradient algorithm.
Coming back to the file t Actually, no real understanding of these files is needed to run the code, but for different other reasons, it might be useful to be able to understand the file structures. If you decide to use these files, do not forget to change the file names in the t1x. Note that all captions used to specify the band structure scheme must be de- fined in the special k-points section. Can take the values 1 or 2. First figure fcart12 5.
ABINIT> New user guide
The code should also smoothly end. It is due to the different FFT grids used in the two runs, and affect the exchange—correlation energy.
The second to be mentioned, for As, will define the second type of atom. Let us hope now that your calculation has been completed, and abibit we can examine the output file.
This tsmear being the lowest one, it is usually the most difficult to converge, and the values acell31,32,33 and 34 are indeed well—converged with respect to the k—point manuao. Error messages and other diagnostics will NOT be placed in this file, but sent to unit 06 terminal or log file ; the unit 06 output can be ignored unless something goes wrong.
In addition to the present windows, open the second windows. The code can optionally adjust atomic positions to move the manua, toward zero and adjust unit cell parameters to move toward zero stress.
Since we are doing the calculation at a single ecut, acell pair, the total CPU time is not as much as for the previous determinations of optimal values through series calculations.
Still, try to keep acell at the values of bulk aluminum that were determined previously. Now, you can start reading the description of the mmanual of the t Some of them are for the experienced user.
For each group of two captions separated by a minus sign, the program will plot a band structure using all the appropriate k-points available in the database between the two corresponding k-points.