Hello - I am seeing following error while doing peecm calculation. It is saying that unit cell is not charge neutral. Although my charges are balanced and meet the tolerance limit.
Charge Neutrality tolerance : 0.1000000D-04
Total charge : -0.2138029D-12
I am seeing following error :
1e-integrals will be neglected if expon. factor < 0.643180E-13
========================
internal module stack:
------------------------
ridft
allone
symoneint
========================
fatal error for MPI rank 0
Unit cell not charge neutral!
ridft ended abnormally
DOES ANY ONE HAVE ANY IDEA ON THIS ERROR?
My CONTROL FILE IS :
$title
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$embed file=embedded
$optimize
internal off
redundant off
cartesian on
global off
basis off
$atoms
h 1-52,180 \
basis =h def2-TZVP \
jbas =h def2-TZVP
si 53-91,93-103 \
basis =si def2-TZVP \
jbas =si def2-TZVP
al 92 \
basis =al def2-TZVP \
jbas =al def2-TZVP
o 104-179 \
basis =o def2-TZVP \
jbas =o def2-TZVP
$basis file=basis
$scfmo file=mos
$closed shells
a 1-687 ( 2 )
$scfiterlimit 6000
$thize 0.10000000E-04
$thime 5
$scfdamp start=0.300 step=0.050 min=0.100
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$scforbitalshift automatic=0.3
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$dft
functional wb97x
gridsize m4
$scfconv 7
$jbas file=auxbasis
$ricore 500
$rij
$disp4
$rundimensions
natoms=180
nbf(CAO)=5196
nbf(AO)=4561
$last step define
$pop nbo
$end