Yu Xie - 2016-06-13

I tried to perform a simulation for a neutral 2D materials with H2O as solvent and KOH as salt. However the simulation stopped saying "Bulk fluid is non-neutral with a net charge density of -8.923885e-05 e/bohr^3".

Does anyone know how to get over it?

The input files I used are attached.

Thanks in advance.

Common.in:
lattice \
5.04501 0 0 \
-2.91273 5.82547 0 \
0 0 37.1224
latt-scale 1 1 1
ion-species H.uspp
ion-species C.uspp
ion-species O.uspp
ion-species Ti.uspp

coords-type lattice
ion H -0.000000000000000 -0.000000000000000 0.265310473698037 1
ion H -0.000000000000000 -0.000000000000000 0.734689526301969 1
ion C 0.333330000000000 0.666670000000000 0.565181300926171 1
ion C 0.666670000000000 0.333330000000000 0.434818699073853 1
ion O -0.000000000000000 -0.000000000000000 0.315044163061996 1
ion O 0.000000000000000 0.000000000000000 0.684955836938077 1
ion Ti 0.000000000000000 -0.000000000000000 0.500000000000000 1
ion Ti 0.666670000000000 0.333330000000000 0.620049150303365 1
ion Ti 0.333330000000000 0.666670000000000 0.379950849696658 1
kpoint-folding 12 12 1
kpoint 0 0 0 1
elec-cutoff 30
elec-ex-corr gga-pbe

dump End State Ecomponents

elec-n-bands 50
elec-fermi-fillings 0 0.00367

fluid-gummel-loop 50 1e-5
fluid-minimize nAlphaAdjustMax 10

electronic-minimize \
nIterations 200 \
energyDiffThreshold 1e-06

neu.in:
include common.in
dump-name neutral.$var

fluid LinearPCM #Selects the implicit model dielectric (with optional ionic screening)
pcm-variant CANDLE
fluid-solvent H2O
fluid-cation K+ 1. #1M of a unit-positive cation
fluid-anion OH- 1. #1M of a unit-negative anion