Dear all,
I am calculating the DOS of a system using HSE06 functional. The calculation converges but it does not end. It gets stuck at "final diagonalization" and does not stop thereafter. The input, minimal output and submitted job files are attached here.
I did HSE06 DOS calculations for slightly smaller systems earlier and had no such issues. Is it possible that the code takes too long to write the wavefunction since the system is large? In the INCAR file that I have attached here, you will find ALGO = D ; LDIAG = .TRUE., LWAVE = F. However, I have also tried the following combinations:
1. ALGO = D ; LDIAG = .TRUE., LWAVE = T
2. ALGO = D ; LDIAG = .FALSE., LWAVE = F
3. ALGO = Normal ; LDIAG = .TRUE., LWAVE = F
4. ALGO = All ; LDIAG = .TRUE., LWAVE = F
For 3. ALGO = Normal, the convergence is faster but again, the calculation does not end and continued to run when I left it that way for 1.5 more days after reaching the convergence criterion. Could someone kindly suggest what I can do about this? And I know that the structure looks odd, I'll look into that, but apart from that, is there anything else I can do to solve this case?
By the way, I left out the POTCAR, should I add it here as well?