ABINIT Discussion Forums

We have been trying to optimize the lattice parameters of metastable Carbon (BCT-8). It is in space group 139 with Wyckoff positions 8h. We have tried this by modifying two of the ABINIT input files. One is the White Tin (BCT Space Group 141) and the other is the ABINIT AlAs (Hexagonal) lattice para...

Thank you so much for your suggestion. We were able to make the suggested change and run Example-3 with tdepes_3.in. Not only that, the next example-4 (for eigenenergy corrections along high symmetry lines) which uses the input file tdepes_4.in also had given the same error. After incorporating your...

Thank you so much for the reply. Actually, I do not want to try out random q-pts because, as a beginner, I just wanted to test whether the calculations I am doing is right or not.This is because of the fact that I cannot benchmark any of these random calculations. For, homogeneous q-pt grids, there ...

Thanks for the quick reply. We checked the tutorial input file. It gives the k and q-pt variables as follows: ______________________________________________________________________________ ngkpt 2 2 2 # Underconverged : k-grid should be at least 4x4x4 for diamond to be converged. nshiftk 1 shiftk 0....

We are following the TDepES tutorial given in : m . We are able to run the tutorials as given. After running the tutorials, we were trying to change the input parameters to obtain convergence. In the tutorial, the k-pt grid is 2x2x2 and the q-pt grid is 4x4x4. We changed the k-pt grid to 4x4x4 and a...

I am new to Abinit and wish to run the Temperature-DEPendence of the Electronic Structure lesson in Abinit. This requires netcdf both in Abinit and Python. I installed the required packages and tried configuring Abinit using the specific config file given in the following link https://docs.abinit.or...