TURBOMOLE Users Forum
TURBOMOLE Modules => Statpt => Topic started by: jitmukherjeechem on May 22, 2012, 05:13:57 AM
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when running geometry optimization, optimization is failed. In the statpt.tmpout file, the error is given as follows. I can't understand the meaning of the error. Please help me:
operating system is UNIX !
hostname is st4
statpt(st4) : TURBOMOLE V6.2 11 May 2010 at 13:08:49
Copyright (C) 2010 TURBOMOLE GmbH, Karlsruhe
2012-05-21 23:55:01.363
this is S T A T P T
hessian and coordinate update for
stationary point search
by barbara unterreiner, marek sierka,
and reinhart ahlrichs
quantum chemistry group
universitaet karlsruhe
germany
*************** Stationary point options ******************
************************************************************
Maximum allowed trust radius: 3.000000E-01
Minimum allowed trust radius: 1.000000E-03
Initial trust radius: 1.500000E-01
GDIIS used if gradient norm < 1.000000E-02
Number of previous steps for GDIIS: 5
Hessian update method: BFGS
*** Convergence criteria ***
Threshold for energy change: 1.000000E-06
Threshold for max displacement element: 1.000000E-03
Threshold for max gradient element : 1.000000E-03
Threshold for RMS of displacement: 5.000000E-04
Threshold for RMS of gradient: 5.000000E-04
************************************************************
Number of symmetry restricted degrees of freedom: 507
Constituted by: 3 translational degrees of freedom
3 rotational degrees of freedom
501 internal degrees of freedom
/home/turbo/COSMOlogic10/TURBOMOLE/scripts/jobex: line 477: 28673 Segmentation fault /home/turbo/COSMOlogic10/TURBOMOLE//bin/i786-pc-linux-gnu/statpt
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my system is a 6,6-carbon nanotube with both ends terminated by the hydrogen atoms. Here is the control file:
$title
$operating system unix
$symmetry c1
$redundant file=coord
$coord file=coord
$user-defined bonds file=coord
$atoms
c 1-144 \
basis =c SVP \
jbas =c SVP
h 145-169 \
basis =h SVP \
jbas =h SVP
$basis file=basis
$rundimensions
dim(fock,dens)=2614854
natoms=169
nshell=939
nbf(CAO)=2285
nbf(AO)=2141
dim(trafo[SAO<-->AO/CAO])=2573
rhfshells=2
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$alpha shells
a 1-445 ( 1 )
$beta shells
a 1-444 ( 1 )
$scfiterlimit 200
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$optimize
internal on
redundant on
cartesian off
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
$statpt
itrvec 0
$dft
functional b-p
gridsize m3
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$scforbitalshift closedshell=.05
$ricore 2000
$rij
$jbas file=auxbasis
$actual step statpt
$orbital_max_rnorm 0.21563014374330E-03
$last SCF energy change = -5497.8797
$dipole from ridft
x 0.22145840626717 y 0.11196688892184 z -0.22506899303880 a.u.
| dipole | = 0.8515349831 debye
$end
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Why the double post? You have already asked that in the define thread.
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extremely sorry sir