TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: golden on March 06, 2012, 03:13:42 AM
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Dear All,
After running ridft single point calculation, I tried to optimize the geometry with keeping the same charge, but unfortunatly, the job failed after single run.
The calculation was run parallel, on 4 cores.
I said the GEO_OPT_FAILED , and it said;
ERROR: Module statpt failed to run properly - please check output job.1 and job.last for the reason
and the job.1
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-08
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: 171
Constituted by: 0 translational degrees of freedom
3 rotational degrees of freedom
168 internal degrees of freedom
*************************************************************************
ATOM CARTESIAN COORDINATES
after the coordinates;
*************************************************************************
norm of actual CARTESIAN gradient: 1.11423E-02
norm of actual INTERNAL gradient: 1.46262E-02
ENERGY = -11282.3225392200 a.u.; # of cycle = 1
MODTRACE: no modules on stack
rdhapp: error reading $hessapprox data section
statpt ended abnormally
statpt step ended abnormally
next step = statpt
and In the job.last
fine, there is no data group "$actual step"
next step = rdgrad
thank you for the help in advance.
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Hi,
There appears to be a problem with the hessapprox file:
rdhapp: error reading $hessapprox data section
Did you change the symmetry of the structure at some point and the old hessapprox remained? Maybe you could just try to remove the hessapprox file (if there is one).
Best,
Antti
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There appears to be a problem with the hessapprox file:
rdhapp: error reading $hessapprox data section
Did you change the symmetry of the structure at some point and the old hessapprox remained? Maybe you could just try to remove the hessapprox file (if there is one).
Yes I kind of did, So what I did was,
1) I optimized the structure on S6 symmetry and charge=1
2) Then I changed the symmetry to Ci and ran ridft (single point calculation) on charge=1
3) Then changed from +1 to +2 keeping Ci symmetry and ran RIDFT calculation.
4) After that I tried to run optimization calculation keeping the symmetry and charge (Ci & charge=+2) and that's when I had this problem.
what I want to do was to change the symmetry from S6 to Ci and also change the charge from +1 to +2 on the structure simultaneously
because I would like to see what kind of changers would occur when the above happens.
I would appreciate the feed back given.
Thank you very much
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Hi,
Your scheme should work OK, but before step (4) you need to remove the hessapprox file (and also optinfo file, if it exists, just to be sure). Hessapprox is not updated from S6 to Ci when you change the symmetry, so statpt will panic because of this.
Best,
Antti
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Hi Antti,
I removed the hessapprox which was there initially and now it's running at the moment, thank you very much.
Just to be clear, the hessapprox does contain the wavefunction for the structure correct?
thanks
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Hi,
hessapprox contains the approximate hessian matrix used by statpt during the structure optimization. So, nothing related to the wavefunction.
Antti