Strange behaviour in the EXTERNAL_CHARGES card in Environ 3.1.1

9 views
Skip to first unread message

Filip

unread,
Feb 26, 2026, 4:03:32 AMFeb 26
to quantum-environ-users
Dear all,

I have noticed some unusual behaviour with environ input recognition when simulating
charged slabs with the planar countercharge model (I have been using a personally modified

the following is my environ.in file

 &ENVIRON
   env_electrostatic       = .true.
   env_external_charges    = 3
   env_pressure            = 0
   env_static_permittivity = 80
   env_surface_tension     = 0
   environ_thr             = 5
   environ_type            = 'input'
 /

 &BOUNDARY
   solvent_mode = 'full'
 /

 &ELECTROSTATIC
   auxiliary      = 'full'
   pbc_axis       = 3
   pbc_correction = 'parabolic'
   pbc_dim        = 2
   solver         = 'fixed-point'
   tol            = 5e-13
 /

EXTERNAL_CHARGES (bohr)
   -0.5   0   0    25.697    1.0   2   3
   -0.5   0   0    31.97    1.0   2   3
  0   0   0   22    1.0   2   3

for some reason, pw.x calculations always ignore the last line in the EXTERNAL_CHARGES card, since I get the following warning whenever I run the pw.x code:

Environ Warning (1001): card 0   0   0   22    1.0   2   3 ignored

Hence it seems like whenever I want two countercharge planes, I need to make use of a trick where I set env_external_charges    = 3 and add a "ghost" third plane so that my second plane is not ignored. If not, I get the warning

Environ Warning (1001): card -0.5   0   0    31.97    1.0   2   3 ignored

Ditto for simulations with one plane or any other number of planes. Does anyone have an idea as to why this may happen with the given setup? Any answer would be greatly appreciated.

Best regards,
Filip



Reply all
Reply to author
Forward
0 new messages