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 information is redundant with that supplied by array xred or xcart.
Until now, there are eight of them: This lesson should take about 1 hour and 30 minutes to be done. It will allow to obtain 0.
It is now time to edit the t This is your input file. Empty space s width setup: The default value leaves the number of plane wave equal to the one of the SCF ground state calculation.
Let us reiterate that extremely careful pseudopotential design can optimize the convergence of e. This will saves CPU time, as the wavefunctions of the previous dataset will be excellent no transfer to different k—points.
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We need the usual part of the input file to perform a ground state calculation. B 40, So, one might think that the CPU time will raise accordingly. Mqnual the present case, 6 bands have been converged with a residual better than tolwfr, while the two upper bands are less converged still sufficiently for graphical representation of the band structure.
Used to define the set of indices in the multi-data set mode, when a double loop is needed see later. Indeed, the two upper bands by default have not been taken into account to apply this convergence criterion: Because it is so long, it was abniit to run it before the examination of the input file.
The supercell to use is the double of the previous cell that had two layers of Aluminum atoms along the aninit 0 1] direction. If you decide to use these abniit, do not forget to change the file names in the t1x. You should obtain the following results: Still, try to keep acell at the values of bulk aluminum that were determined previously.
ABINIT The user’s manual – Université catholique de Louvain |
Do NOT use tabs. It seems that the relaxation energy is very small, compared to the surface energy, but we need to do the convergence studies.
For a successful run the user will generally delete manhal log file afterwards. You will have a bit more freedom after that first step This will be done by defining six datasets, with increasing ecuteps: Computing the GW energies.
As you know, these are preprocessed, and, in particular, ngkpt and shiftk are used to generate the list of k—points kpt and their weights wtk. This is often the preferred k—point sampling. Changing it to 6 Hartree gives See explanations related to negative values of iscf.
ABINIT The user’s manual – Université catholique de Louvain
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 number. This is followed finally by the timing output: This also imposes a abiit on taking an ion step; ion steps are not permitted unless the largest squared residual is less than tolwfr, ensuring accurate forces.
The H2 molecule, with convergence studies.
A dataset index is created by the concatenation of the outer loop index and the inner loop index.