Thanks. SMEAR helped me to converge scf.

Dear CRYSTAL Support Team,

I hope this message finds you well.

I have been using the CRYSTAL software for some time and have generally found it to perform very well, particularly for organic molecular systems. However, I have recently encountered persistent SCF convergence issues when working with inorganic materials.

Specifically, I observe that during the self-consistent field (SCF) cycles, the calculations often converge to a metallic solution instead of the expected insulating state. This behavior occurs for several inorganic systems I have tested. For instance, in my current study of a CdS slab (input file attached), calculations using various functionals converge to a metallic state, whereas bulk CdS correctly yields an insulating band gap of approximately 3 eV at the HSE06 level.

For comparison, my VASP calculations for the same systems converge reliably to the correct insulating solution. This suggests that the issue may be related to the SCF procedure in CRYSTAL, particularly for slab or defect systems.

Could you please advise on strategies or recommended settings to avoid this incorrect metallic convergence? Any suggestions or example input configurations would be greatly appreciated.slab-m06.d12.txt