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
&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