ABINIT Discussion Forums

Dear all, I would like to ask about a warning that appears in the log file for calculations using a sequential version of abinit 7.0.5: getng.F90:199:WARNING The second and third dimension of the FFT grid, 0 0 were imposed to be multiple of the number of processors for the FFT, 1 For input ecut= 3.0...

Thanks a lot! It seems to be exactly what I was looking for.

Vojtech

Dear Sirs, I have actually two questions concerning the pressure and stress tensor: 1) how the pressure and stress are actually calculated (is the implementation based on e.g. Nielsen&Martin, 1985); 2) and if it is possible to get a more verbose output about the contributions to the stress tenso...

Thank you very much! This solves the problem.

Vojtech

Dear all,

I would like to ask if it is possible to use large supercells in abinit with number of symmetry operations exceeding the maximum limit of 384 (e.g. 4x4x4 fcc supercell)? Is there any other option than change this hardcoded value?

Thanks a lot,

Vojtech