Author Topic: egrad error: illegal input in <respon.f>: q < p  (Read 6826 times)

ylniu

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egrad error: illegal input in <respon.f>: q < p
« on: June 13, 2008, 04:06:40 AM »
Dear all,
        In the excited state optimization process, egrad ended with error:

 illegal input in <respon.f>: q < p
error in gradient step (1)

Code: [Select]
$operating system unix
$symmetry c1
$redundant    file=coord
$coord    file=coord
$user-defined bonds    file=coord
$atoms
c  1,5-10,12-17,30,32-37,39-44                                                 \
   basis =c SV(P)
o  2-3,29,31                                                                   \
   basis =o SV(P)
h  4,18-28,45-54                                                               \
   basis =h SV(P)
n  11,38                                                                       \
   basis =n SV(P)
$pople   AO
$basis    file=basis
$rundimensions
   dim(fock,dens)=138222
   natoms=54
   nshell=236
   nbf(CAO)=524
   nbf(AO)=492
   dim(trafo[SAO<-->AO/CAO])=588
   rhfshells=1
$scfmo   file=mos
$scfiterlimit       100
$thize     0.10000000E-04
$thime        5
$scfdump
$scfintunit
 unit=30       size=2657     file=twoint
$scfdiis
$scforbitalshift  automatic=.1
$drvopt
   cartesian  on
   basis      off
   global     off
   hessian    on
   dipole     on
   nuclear polarizability
$interconversion  off
   qconv=1.d-9
   maxiter=100
$optimize
   internal   on
   redundant  on
   cartesian  off
   global     off
   basis      off   logarithm
$coordinateupdate
   dqmax=0.3
   interpolate  on
   statistics    5
$forceupdate
   ahlrichs numgeo=164  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
$forceconv  9
$forceinit  off
$energy    file=energy
$grad    file=gradient
$forceapprox    file=forceapprox
$lock off
$last SCF energy change = -.31688998E-03
$maximum norm of cartesian gradient = 0.65853708E-01
$maximum norm of internal gradient = 0.58695896E-01
$vibrational normal modes file=modes
$vibrational spectrum     file=spectrum
$dipole from dscf
  x    -0.43420000130628    y     0.20863054257810    z    -0.07736062168639    a.u.
   | dipole | =    1.2401134098  debye
$hessian                  file=hessian
$nvibro      162
$scfinstab rpas
$soes
 a            1
$rpacor   1000
$rpaconv      9
$denconv 1d-9
$exopt 1
$escfiterlimit 200
$last excitation energy change= -.93949070E-02
$closed shells
 a       1-112                                  ( 2 )
$dft
   functional b-p
   gridsize   m5
$scfconv   9
$scfdamp   start=0.700  step=0.050  min=0.050
$last step      egrad
$statistics  off
$2e-ints_shell_statistics    file=metastase
$parallel_platform MPP
$numprocs  4
$orbital_max_rnorm 0.81575118056892E-07
$restart  egrad  twoint
$end

What's the problem?

Best Regrads!

christof.haettig

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Re: egrad error: illegal input in <respon.f>: q < p
« Reply #1 on: June 16, 2008, 01:12:51 PM »
His looks like a bug in the code. You should submit a bug report to the support desk (COSMOLogic).

Christof