Hello everyone:
I am a new comer for turbomole forum, and I don't know where should I suggest my topic, so I reply them here. Is there anyone who can help me about my problem encountering in the usage of the program?
There is an error in optimization by ri-dft that always confused me, and I don't know how to handle it, please help me about. Thank you very much! The input and the output of the operation have been added in the following section, and these results have been obtained under the order of the "jobex -ri" without the single point calculation by ridft. Is there something wrong with my input files or any problem with our program? Thanks again for your help!
Input:
$title
benzene,hf
$operating system unix
$symmetry d6h
$redundant file=coord
$coord file=coord
$intdef file=coord
$user-defined bonds file=coord
$atoms
c 1-6 \
basis =c def-SV(P) \
jbas =c def-SV(P)
h 7-12 \
basis =h def-SV(P) \
jbas =h def-SV(P)
$basis file=basis
$rundimensions
dim(fock,dens)=5379
natoms=12
nshell=48
nbf(CAO)=102
nbf(AO)=96
dim(trafo[SAO<-->AO/CAO])=808
rhfshells=1
$scfmo file=mos
$scfiterlimit 30
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$scforbitalshift automatic=.1
$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 off
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
$closed shells
a1g 1-3 ( 2 )
e1g 1 ( 2 )
e2g 1-3 ( 2 )
a2u 1 ( 2 )
b1u 1 ( 2 )
b2u 1-2 ( 2 )
e1u 1-3 ( 2 )
$dft
functional b-p
gridsize m3
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$ricore 200
$rij
$jbas file=auxbasis
$actual step statpt
$end
Output:
OPTIMIZATION CYCLE 1
Sat Dec 22 10:00:58 CST 2012
Parallel program rdgrad_mpi will be taken out of the TURBODIR directory.
STARTING rdgrad ON 6 PROCESSORS!
RUNNING PROGRAM //usr/local/theochem/turbomole/v64/bin/em64t-unknown-linux-gnu_ga/rdgrad_mpi.
PLEASE WAIT UNTIL rdgrad HAS FINISHED.
Look for the output in slave1.output.
No file slave1.output found?
fine, there is no data group "$actual step"
script actual: unknown actual step define
next step = unknown
operating system is UNIX !
hostname is m1
statpt (m1) : TURBOMOLE V6.4 3 Apr 2012 at 16:44:13
Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
2012-12-22 10:00:58.367
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
Keyword $statpt not found - using default options
*************** 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
************************************************************
<getgrd> : data group $grad is missing
MODTRACE: no modules on stack
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
operating system is UNIX !
hostname is m1
data group $actual step is not empty
due to the abend of statpt
statpt (m1) : TURBOMOLE V6.4 3 Apr 2012 at 16:44:13
Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
2012-12-22 10:00:58.399
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
Keyword $statpt not found - using default options
*************** 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
************************************************************
<getgrd> : data group $grad is missing
MODTRACE: no modules on stack
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
operating system is UNIX !
hostname is m1
data group $actual step is not empty
due to the abend of statpt
statpt (m1) : TURBOMOLE V6.4 3 Apr 2012 at 16:44:13
Copyright (C) 2012 TURBOMOLE GmbH, Karlsruhe
2012-12-22 10:00:58.445
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
Keyword $statpt not found - using default options
*************** 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
************************************************************
<getgrd> : data group $grad is missing
MODTRACE: no modules on stack
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt