Hello qatk,
I am using qatk/2022.12 and performing bandstructure calculations for twisted BL MoS2 in which the total number of atoms is at least 6160. I also have much bigger systems. In the beginning, I faced with out of memory error and was able to solve this issue by setting
optimize_for_speed_over_memory=True,
in DiagonalizationSolver. I also set
store_basis_on_grid=True,
and
store_energy_density_matrix=True,
in AlgorithmParameters too. With these new settings, the calculation uses almost 20T memory with 124 cores to run. However, in the bandstructure analysis, I faced with an error stating
** On entry to DSTEDC, parameter number 8 had an illegal value
.
I was thinking since this is an expensive calculation with a large number of atoms, I should restrict the number of conduction bands to a certain value. Hence, I set
bands_above_fermi_level=5,
both in DiagonalizationSolver and Bandstructure analysis. But was not helpful and I got the same error. I learned that if
processes_per_kpoint=1
the diagonalization wants to use LAPACK algorithm, otherwise ELPA. And I think this error coming from ELPA.
The calculation is at dftb level using SLAKOs parameter.
In the attachment, you can find input, log and error files.
