environ

[Ida RITACCO]

Dear all,

I'm studying the oxygen reduction reaction (ORR) on  a particular support, calculating the DG of the different reaction intermediates (OOH, O and OH) by using the Norskov method. Some reviewers asked me to consider the effect of the implicit solvent (water) by including in the norskov equation the DEsolv term, equal to the difference between the DE in solvent and the DE in gas phase..
I calculated the DE in solvent using the qe environ tool by performing the following steps:
1. structural optimization of the intermediates;
2. scf in vacuum
3. scf water..
but I get unrealistic DEsolv avlues

can you kindly tell me if I'm doing something wrong?
below are the inputs used for calculation in vacuun and in water

 environ_vacuum.in:

 &ENVIRON

   verbose = 0

   environ_thr = 1.d0

   environ_type = 'vacuum'

   env_static_permittivity = 1

   env_surface_tension = 0.D0

   env_pressure = 0.D0

   env_electrostatic = .true.

 /

 &BOUNDARY

   solvent_mode = 'full'

 /

 &ELECTROSTATIC

   pbc_correction = 'parabolic'

   pbc_dim = 2

   pbc_axis = 3

   tol = 5.D-13

 /

environ_water.in:

 &ENVIRON

   verbose = 0

   environ_thr = 1.d0

   environ_type = 'water'

   env_static_permittivity = 80

   env_surface_tension = 47.9

   env_pressure = -0.36

   env_electrostatic = .true.

 /

 &BOUNDARY

   solvent_mode = 'full'

 /

 &ELECTROSTATIC

   pbc_correction = 'parabolic'

   pbc_dim = 2

   pbc_axis = 3

   tol = 5.D-13

 /

Thanks

Ida

[Eric Read]

Please include your output files and your QE input files. That would give us information to work with that we could use to triangulate the issue