ABINIT Discussion Forums

Hello, everyone! I would like to carry out AIMD calculations with a big number of atoms in the super cell (up to 2000). But I can't run calculations even with 500 atoms in the super cell. Although it's OK with 108 and 256, but it fails with 500 at the very beginning. I don't know where is the proble...

I will reply to myself.

I've solved this issue, I have simply changed the mpi wrapper from mpif90 to mpiifort and mpicc to mpiicc. I think it is the specific of the cluster. But may be it will help somebody.

Peter Zhilyaev

Hello, everyone! I have faced problem during launching ABINIT 6.12.2. I have configured and compiled ABINIT and it is OK. ./configure FC=mpif90 CC=mpicc --with-trio-flavor="etsf_io+netcdf" --with-dft-flavor="none" --enable-mpi="yes" --enable-mpi-io="yes" CC=mp...

Thanks a lot for your answer Simon, but unfornutaly after I have tried all your suggestion (increasing ecut and nline), the result remains the same. For the same input parameters the system with small basis converges very well and on the contrary there is no convergence for systems with big basis. I...

Hi everyone, I have convergence problem in GS calculations of fcc Al with 32, 64 atoms in basis. It is OK, when I set 1 or 4 atoms in basis and it takes about 10 iteration for good convergence. But when the number of atoms is increased (32, 64), there is no convergence even for nstep=300. The only d...