Author Topic: optimization stoped due to error statpt step ended abnormally  (Read 6087 times)

golden

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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;
Code: [Select]
ERROR: Module statpt failed to run properly - please check output job.1 and job.last for the reason
and the job.1
Code: [Select]
  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
Code: [Select]
fine, there is no data group "$actual step"
next step = rdgrad

thank you for the help in advance.






antti_karttunen

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Re: optimization stoped due to error statpt step ended abnormally
« Reply #1 on: March 06, 2012, 07:48:07 am »
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

golden

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Re: optimization stoped due to error statpt step ended abnormally
« Reply #2 on: March 06, 2012, 11:51:56 pm »
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.


Quote
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

antti_karttunen

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Re: optimization stoped due to error statpt step ended abnormally
« Reply #3 on: March 07, 2012, 07:49:21 am »
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

golden

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Re: optimization stoped due to error statpt step ended abnormally
« Reply #4 on: March 07, 2012, 01:10:45 pm »
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

antti_karttunen

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Re: optimization stoped due to error statpt step ended abnormally
« Reply #5 on: March 07, 2012, 02:22:23 pm »
Hi,

hessapprox contains the approximate hessian matrix used by statpt during the structure optimization. So, nothing related to the wavefunction.

Antti