[QE-users] optimization using MBD

[Corina Urdaniz]

Dear all,

I'm working on the optimization of a system which is molecule  on a metal
surface (periodic). I need to use the MBD (Many-Body Dispersion) approach
to handle vdw_corr in this calculation.
After completed their first optimization cycle and have calculated the
forces associated with the system, i have an error error message that
reads:


*"Message from routine mbdlib:MBD wavefunction derivatives not yet
supported. Performing non-self-consistent MBD calculation upon SCF
convergence.*"

I would like to ask if any of you have had experience with this type of
error or with the use of MBD in calculations for optimizing periodic
molecular systems on metal surfaces. Any suggestions on how to resolve this
issue or approach the calculation differently would be appreciated.

( I had no problem with the calculation of the molecule in vacuum. )

TIA!!

all the best,

Corina.






IBS Center for Quantum Nanoscience
Seoul, South Korea
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