Re: [ESPResSo-users] dielectric interfaces simulation

[Xikai Jiang]

Dear Stefan:

Thank you for your helpful reply! I've registered for the mailing list.

First, regarding your questions:
1. I'm using Induced Charge (ICC*) algorithm and the command in Espresso is 'iccp3m'.

2. Yes, the analytical solution is the force in 0V plus the force from V/L.

3. I haven't tried the ELC, since I plan to use P3M all along.

Yes, between two parallel plates, the electric field is homogenous with magnitude V/L. Then we need to superimpose the electric field to create non-zero potential difference. I think I applied this field to the wall atoms (surface elements) because I used the commands:

iccp3m $Nstart eps_out 1 max_iterations 60 convergence 1e-3 relax 0.7 areas $areas normals $normals epsilons $epsilons ext_field $ext_fields

In the iccp3m.c code, my understanding is that the values of ext_field are applied to the wall atoms only. In the last email, you mentioned that I cannot apply this field to the induced charges. Do you mean that I can't apply the field to wall atoms? If so, do I need to apply the field to the charges between two plates?

One more question, does Espresso 3.2.0 supports reading in external potentials, which are then applied to charged particles weighted with the according charge? (Section 4 in the paper you suggested http://www.mdpi.com/1099-4300/15/11/4569)
Since I haven't figure out how to do that yet.

Best regards.

Jimmy