Please I really need help. I was trying to figure out the issue but failed miserably.
After carrying out ENCUT (36 Hartree) and KPOINTS grid (12x12x12) convergence tests (<1mHa), I aim at performing structure optimization for BaTiO3 perovskite. However, when running BaTiO3.abi, I got an error:
--- !ERROR src_file: m_kg.F90 src_line: 181 mpi_rank: 3 message: | Choice of acell, ngfft, and ecut ===> basis sphere extends BEYOND fft box ! Recall that boxcut=Gcut(box)/Gcut(sphere) must be > 1. Action: try larger ngfft or smaller ecut. Note that ecut=effcut/boxcut**2 and effcut= 6.531650 This situation might happen when optimizing the cell parameters. Your starting geometry might be crazy. See https://wiki.abinit.org/doku.php?id=howto:troubleshooting#incorrect_initial_geometry .
I increased ngfft value from 24 24 24 to 60 60 60, but such change did not work.
Could anyone please assist me in this problem?
I appended my ABINIT input file.