GC-SCF calculations

[Johanna W.]

Hello all,

I am working on calculations on platinum slab systems and would like to include potential dependency using the GC-SCF method with Quantum Espresso and Environ. For the uncharged slab in implicit water environment my calculations work fine for the bare Pt surface. However, if I move away from the potential of zero charge using GC-SCF many of my simulations crash giving the error message
" from update_environ_electrons : error #         1
   Mismatch in integrated electronic charge"
Has anyone encountered this error before? I am using the SCCS interface model for both the implicit solvent as well as the implicit electrolyte. My environ input file is as follows:

&ENVIRON
   verbose=1
   environ_thr = 10  
   environ_type = 'input'
   env_static_permittivity = 78.3
   env_surface_tension=0.0
   env_pressure=0.0
   temperature = 298.15  
   env_electrostatic = .true.
   env_electrolyte_ntyp = 2
   zion(1) = 1  
   zion(2) = -1  
   cion(1) = 1.0  
   cion(2) = 1.0  
   cionmax = 0
   electrolyte_linearized = .true.    
/
&BOUNDARY
   solvent_mode='full'
   electrolyte_mode = 'full'
/
&ELECTROSTATIC
   pbc_correction='parabolic'
   pbc_dim=2
   pbc_axis=3
   tol = 5.D-13  
   inner_tol = 5.D-18
/

Your assistance in the matter is greatly appreciated.

Best wishes and thank you very much
Johanna

[Eric Read]

Can you share your quantum espresso input file?

[Eric Read]

What version of Quantum Espresso are you using?

On Tuesday, January 14, 2025 at 12:12:25 PM UTC-7 johann...@gmail.com wrote:

[Johanna W.]

Hi, thanks for your response! I am using Quantum Espresso 7.3 and Environ 3.1. I attach my Quantum Espresso input file to this message.
Best wishes, Johanna

[Johanna W.]

Update: apparently, switching to mixing_mode='local-TF' in the QuantumEspresso input file solves the problem :)