Author Topic: RDGRAD ended abnormally: Internal Error in DFT-D3 correction  (Read 1676 times)

naustin1

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RDGRAD ended abnormally: Internal Error in DFT-D3 correction
« on: November 09, 2015, 05:24:32 pm »
Hello,

I'm having an issue included dispersion corrections to a Cu13Ni42 icosohedral structure. The error I get is:
Code: [Select]
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

Code: [Select]
$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

uwe

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Re: RDGRAD ended abnormally: Internal Error in DFT-D3 correction
« Reply #1 on: November 10, 2015, 10:54:13 am »
Hello,

Quote
Internal error in DFT-D3 correction, please report!

please report errors to the Turbomole support. You are most likely using version 7.0 but not the latest patch version.

Regards,

Uwe