ABINIT Discussion Forums

At present, I am a little confused about the setting of the q vector in the phonon calculation process. According to the abinit official website tutorial (https://docs.abinit.org/tutorial/rf2/) and workshop resources (http://palata.fzu.cz/abinitschool/download/Tu2_calc_phonons.pdf), there are two di...

I use qAgate https://github.com/piti-diablotin/qAgate software to generate these structures (trainingset used in Multibinit). If I switch the abinit 9.2.1 to 8.10, then the problem can be resolved. So I think this issue is only related to this latest version.

Thank you for your reply. I have tried to change "chkprim 0.0" to " chkprim 0 " but it still fails. So I guess this error is related to the atomic position (xred) or lattice constant (rprim) in the input file. Because I have prepared a lot of structures (the only difference is the xred and rprim key...

Hi Abinit users, I try to perform a scf (ionmov=2;optcell=2;ntime=1) using abinit 9.2.1 but it crashes when it try to invert the array. The following message is given: -------------------------- --- !BUG src_file: m_symtk.F90 src_line: 233 mpi_rank: 0 message: | Attempting to invert real(8) 3x3 arra...

Thank you very much. Your method works. I believe your reply provides a good template that can tell other users how to compile abinit 9.2.1 on the cluster.

Dear All Abinit users, I have loaded all mandatory libraries for abinit-9.2.1 module load intel/2018b module load HDF5/1.10.2-intel-2018b module load libxc/3.0.1-intel-2018b module load netCDF/4.6.1-intel-2018b module load netCDF-Fortran/4.4.4-intel-2018b module load Wannier90/2.0.1.1-intel-2018b-ab...