ABINIT Discussion Forums

Dear Eric, thanks again for your help.
Best
elia

Hi Dear ABINIT users,
I want to perform a nonlinear calculation for a slab with vacuum in Z direction. How should I determine rfdir, tolwfr and tolvrs?
Best

Dear Domakani,
I have the same problem.
Best wishes,

Hi Anh,
Thanks a lot for the reply,,, I will try that
Regards,
Elia.

Dear Eric, Thank you for your answer. In order to obtain rprim, I have used rprim(i,j) = rprimd(i,j)/acell(j). ::::::::::::::::::::::::::::::::::::::::::::::::::: acell (Bohr) 7.54 7.54 45.486 rprimd 5.33 0.0 5.33 5.33 5.33 0.0 -0.16915 32.163 32.163 rprim 0.707106 0.0 0.11723 0.707106 0.707106 0.0 ...

Dear all,
After full optimization of the cell geometry (using optcell=2 and ionmov=2), I have obtained gs.out file. How can I determine the rprim and spacegroup?
Thanks a lot.
Best,
Elia

Hi Dear ABINIT users, I want to alloy MoS2 compound with Se atom to construct MoS1.5Se0.5. I replaced one of the four S atoms by one Se atom. But, my optimized calculations could not be converged for atomic positions and lattice constants. I have examined some input files, but these input files coul...

Hi Dear. Gmatteo,

Thank you for your help and really appreciated.
I still could not use your help because I am a beginner.
Best wishes.
Elia

Dear Abinit users, I have read Pr. Verstraete's notes about k-point generation in ABINIT (Wed Oct 21, 2009). But, I want to do the convergence study on k-point grids for hexagonal systems similar to what ABINIT does for crystalline silicon. For hexagonal lattices, ABINIT says that one can use nshift...