[QE-users] ESM calculation with tot_charge in QE

[Honghui Wu]

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