Dear all,
Can we use the charged system (tot_charge= a finite value) with the
vacuum-slab-vacuum boundary condition (esm_bc = 'bc1') in Quantum ESPRESSO?
In the OpenMX website, I find the ESM developer writes 'ESM.switch =
on1: Both ESM (I) and (II) are semi-infinite vacuum media. In this case,
note that the total charge of a calculation system should be neutral.
The keyword 'scf.system.charge' should be set to be zero.'.
However, I did not find the similar description of the esm_bc= 'bc1' :
Vacuum-slab-vacuum (open boundary conditions). Does it mean we can use
the charged system (tot_charge= a finite value) with the
vacuum-slab-vacuum boundary condition in Quantum ESPRESSO?
Thank you!
Best regards,
Hong
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
