Assistance Needed with Environ Error in Routine calc_velectrostatic

[Qiming]

Dear Environ Development Team,

I hope this message finds you well. I am currently encountering an issue while using your software, specifically with the relax.out file generating an error message that I'm struggling to resolve. The error I am encountering is as follows:

Error in routine calc_velectrostatic (1):
     Missing details of dielectric medium

To give you a better understanding of my setup, I am including the content of my relax.in input file and environ.in file below.

relax.in:

&CONTROL
  calculation = 'scf'
  etot_conv_thr = 1.6000000000d-04
  forc_conv_thr = 1.0000000000d-04
  outdir = './result/'
  prefix = 'PBe_standard'
  pseudo_dir = './'
  tprnfor = .true.
  tstress = .true.
  verbosity = 'high'
/
&SYSTEM
  degauss = 1.4699723600d-02
  ecutrho = 2.8000000000d+02
  ecutwfc = 7.0000000000d+01
  ibrav = 0
  nat = 16
  nosym = .false.
  tot_charge = 0
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
/
&ELECTRONS
  conv_thr = 3.2000000000d-11
  electron_maxstep = 300
  mixing_beta = 4.0000000000d-01
/
&IONS
/
ATOMIC_SPECIES
Ag 107.8682 Ag_ONCV_PBEsol-1.0.upf
ATOMIC_POSITIONS crystal
Ag 0.0000000000 0.0000000000 0.2639597501
Ag 0.5000000000 0.0000000000 0.0000000000
Ag 0.0000000000 0.5000000000 0.0000000000
Ag 0.0000000000 0.0000000000 0.0371847657
Ag 0.5000000000 0.5000000000 0.0371847657
Ag 0.5000000000 0.0000000000 0.0750563833
Ag 0.0000000000 0.5000000000 0.0750563833
Ag 0.0000000000 0.0000000000 0.1130920823
Ag 0.5000000000 0.5000000000 0.1130920823
Ag 0.5000000000 0.0000000000 0.1508676678
Ag -0.0000000000 0.5000000000 0.1508676678
Ag 0.0000000000 0.0000000000 0.1889040028
Ag 0.5000000000 0.5000000000 0.1889040028
Ag 0.5000000000 0.0000000000 0.2267749844
Ag 0.0000000000 0.5000000000 0.2267749844
Ag 0.5000000000 0.5000000000 0.2639597501
K_POINTS automatic
8 8 1 0 0 0
CELL_PARAMETERS angstrom
   4.1605480000 0.0000000000 0.0000000000
  -0.0000001947 4.1605480000 0.0000000000
  -0.0000025431 -0.0000025431 54.3448541120

environ.in:
&ENVIRON
  verbose = 2
  environ_thr = 1.d2
  environ_type = 'input'
  environ_restart = .true.
  env_static_permittivity = 1.0
  env_surface_tension = 0.D0
  env_pressure = 0.D0
  env_electrolyte_ntyp = 2
  zion(1) = 1
  zion(2) = -1
  cion(1) = 0.01
  cion(2) = 0.01
  temperature = 300
  system_dim = 2
  system_axis = 3
  system_ntyp = 1
  electrolyte_linearized = .false.
/
&BOUNDARY
  solvent_mode = 'electronic'
  electrolyte_mode = 'system'
  electrolyte_distance = 20.9
  electrolyte_spread = 0.01
/
&ELECTROSTATIC
  pbc_correction = 'parabolic'
  pbc_dim = 2
  pbc_axis = 3
  tol = 5.D-13
  inner_tol = 5.D-18
/

As evident from the input files, I have attempted to ensure that all necessary parameters are properly set, yet the error persists. I suspect that there might be an issue related to the specification of the dielectric medium, but I am unsure how to address this in the context of my current configuration.

I would greatly appreciate any guidance or suggestions you could offer to help me resolve this error. Understanding the specific requirements or adjustments needed to correctly define the dielectric medium in my setup would be incredibly helpful.

Thank you very much for your time and assistance. I look forward to your valuable input.

Best regards,

Qiming

[andr...@gmail.com]

Hi Qiming,

Sorry for the late reply. Did you want to run your simulation with an electrolyte in vacuum? I can see you set the permittivity of the solvent to 1, which means there will be no dielectric in your simulation. If you meant to have a dielectric in the simulation, I would specify a permittivity greater than one and that should fix the error.  

If instead you didn't want to have a dielectric, I feel like the simulation should run anyway, and not give you an error, so this may be a bug in the code. It is possible that somewhere in the diffuse-layer algorithm it is assuming there is a dielectric, while in general it should be possible to have a diffuse-layer without the dielectric. 

Having said this, I am not sure if the problem is caused by setting the solvent_mode in the BOUNDARY namelist, or by the fact that this is a restart. Have you tried removing solvent_mode and starting from scratch? I will check this problem anyway and, in case, will fix it for a future version of the code. 

Thanks,

Oliviero

Oliviero Andreussi (he/him)
--
Associate Professor
Department of Chemistry and Biochemistry
Boise State University
Office: SCNC 316
Email: oliviero...@boisestate.edu
Web: http://www.materialab.org