Hi Sam,
yes, of course. I set up more standard BOMD with ENSEMBLE NVT and DIAGONALIZATION with smear (look at my input file) and worked fine: it took more or less 30 steps to reach convergence every AIMD step.
Then, I tried with ENSEMBLE NVT and OT (without smear obviously) and I got (MAX_SCF 200):
*** WARNING in qs_scf.F:598 :: SCF run NOT converged ***
*** WARNING in qs_scf.F:598 :: SCF run NOT converged ***
*** SCF run converged in 79 steps ***
*** SCF run converged in 72 steps ***
*** SCF run converged in 84 steps ***
*** SCF run converged in 53 steps ***
*** SCF run converged in 49 steps ***
*** SCF run converged in 48 steps ***
*** SCF run converged in 38 steps ***
*** SCF run converged in 40 steps ***
*** SCF run converged in 38 steps ***
*** SCF run converged in 30 steps ***
*** SCF run converged in 23 steps ***
*** SCF run converged in 26 steps ***
*** SCF run converged in 27 steps ***
*** SCF run converged in 26 steps ***
*** SCF run converged in 26 steps ***
*** SCF run converged in 23 steps ***
*** SCF run converged in 16 steps ***
*** SCF run converged in 16 steps ***
*** SCF run converged in 16 steps ***
*** SCF run converged in 18 steps ***
...
Though SCF run not converged for the first two AIMD steps, then it worked sometimes fine (SCF run converged in 16 steps, but not always!). Could be a possible solution.
N.B.: setting MAX_SCF below 200 (i.e., 50) makes SCF run not converged more than two initial AIMD steps.
Anyway, I'm looking for correctly set up SGCPMD as that found in the following works:
- Lan, Jinggang, Jürg Hutter, and Marcella Iannuzzi. "First-principles simulations of an aqueous CO/Pt (111) interface." The Journal of Physical Chemistry C 122.42 (2018): 24068-24076.
- Musso, Tiziana, et al. "Second generation Car-Parrinello MD: application to the h-BN/Rh (111) nanomesh." The European Physical Journal B 91.7 (2018): 1-8.
However, I'm struggling with and I kindly need your help.
Kind regards.
Onofrio