ABINIT Discussion Forums

Dear Abinit's users I need to restart my calculation from a previous run in case of performing geometry optimization using PAW. In my previous calculation, I used ionmov=3 and optcell=1. After a number of iterations, I do not still obtain convergence, but the calculation stopped abruptly. The iterat...

Dear Abinit's users I run an Abinit calculation on a monoclinic structure with 12 atoms, low cutoff energy (10 hartree), low number of k points and one SCF iteration, the code runs, but when I increase these parameters, the code stops at the first iteration leaving the message error: ===============...

Dear users ABINIT Currently I am trying to study the phase stability in a binary materials Cu3Al type. My problem is that I have a conventional cell and I try to determine the primitive cell except that I do not know the the space group of this structure. My conventional mesh is of type: acell 8.428...

Hello everyone I just want to determine the total energy of the relaxed Cu3Al, by running the code in parallel with 8 cores, I have the following message in the log file. ===================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATIO...

Hello everyone, I am new user Abinit code. To get familiar with this tool, I am trying to run tests of convergence for single metals (Cu, Mn, Be ...), I met some difficulties in terms of hexagonal structures. Here is my input file for the hexagonal Be. # Be Hexagonal ndtset 15 acell 4.3189 4.3189 6....