ABINIT Discussion Forums

Just want to finish this posting by stating that it worked in serial. I am able to do the parallel berry phase calculation using the abinit 6.2.2.

Thanks for the wonderful, well managed code.

I have tried using both shiftk=0 0 0 and 0 0 .5. Both crash with the same error message. I am also running it in serial mode but this will take a few days. I will post the result as to whether it ran successfully or not. I have tried a smaller system (rhombohedral BTO with a 5 atom cell). The serial...

I will post your response in quotes below. Mine are not in quotes. "Check line 273 in file src/79_seqpar_mpi/berryphase_new.F90 and print out dtefield%fnkpt, nkpt, and mkmem. If the last 2 are different that's the bug." Inside the log file I find the line: invars1: mkmem undefined in the i...

Dear Abinit, I am trying to perform a berry-phase polarization calculation using the PAW method. Previously I have been able to do this successfully using the FHI pseudopotentials however I would like to know the difference, if any, with a fixed cell/atomic positions, between the two methods. I am c...