Hello,
I'm having an issue included dispersion corrections to a Cu13Ni42 icosohedral structure. The error I get is:
DF b-p
parameters
s6 : 1.0000
s8 : 1.6830
rs6 : 1.1390
rs18 : 1.0000
alpha6 : 14.0000
alpha8 : 16.0000
k1-k3 : 16.0000 1.3333 -4.0000
Edisp /kcal,au: -453.6171 -0.72288479
E6 /kcal : -91.9821
E8 /kcal : -361.6350
% E8 : 79.72
doing analytical gradient O(N^2) ...
|G|= 0.420417669915142
-0.722884792624432 -0.728580863810175
quit: process 0 failing ...
MODTRACE: no modules on stack
Internal error in DFT-D3 correction, please report!
rdgrad ended abnormally
I'm not sure why this is occurring because for another system I had Cu42Ni13 I did not have this error.
I've included the control file below associated with the error. Thanks
$title
$operating system unix
$symmetry c1
$coord file=coord
$user-defined bonds file=coord
$atoms
cu 1-13 \
basis =cu def2-SV(P) \
jbas =cu def2-SV(P)
ni 14-55 \
basis =ni def2-SV(P) \
jbas =ni def2-SV(P)
$basis file=basis
$rundimensions
dim(fock,dens)=1025310
natoms=55
nshell=550
nbf(CAO)=1430
nbf(AO)=1320
dim(trafo[SAO<-->AO/CAO])=1650
rhfshells=2
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$alpha shells
a 1-778 ( 1 )
$beta shells
a 1-775 ( 1 )
$scfiterlimit 1000
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal off
cartesian on
global off
basis off logarithm
$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
$lock off
$dft
functional b-p
gridsize m3
$scfconv 6
$scfdamp start=1.00 step=0.050 min=0.050
$scforbitalshift automatic 0.5
$ricore 2000
$rij
$jbas file=auxbasis
$marij
$pop nbo
$pointval
$disp3
$actual step rdgrad
$ssquare from ridft
15.439 (not to be modified here)
$charge from ridft
-0.000 (not to be modified here)
$dipole from ridft
x -0.10129728279389 y -0.00061353564524 z -0.03086712628829 a.u.
| dipole | = 0.2691668100 debye
$last SCF energy change = -.72287074
$optinfo file=optinfo
$hessapprox file=hessapprox
$orbital_max_rnorm 0.22676549292479E-03
$subenergy Etot E1 Ej Ex Ec En Disp
-84683.55476965 -395538.1204087 175478.1470944 -3457.777073617 -84.60706799412 138919.5255710 -.7228847926244
$end
$TMPDIR /scratch/3188823.clusman0a.frank.sam.pitt.edu