Author Topic: statpt problem  (Read 4966 times)

jitmukherjeechem

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statpt problem
« on: May 22, 2012, 05:13:57 am »
       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

jitmukherjeechem

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Re: statpt problem
« Reply #1 on: May 22, 2012, 05:25:42 am »
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

Arnim

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Re: statpt problem
« Reply #2 on: May 22, 2012, 09:57:55 am »
Why the double post? You have already asked that in the define thread.

jitmukherjeechem

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Re: statpt problem
« Reply #3 on: May 22, 2012, 12:51:21 pm »
extremely sorry sir