TURBOMOLE Modules => Statpt => Topic started by: bogac on April 28, 2015, 01:15:45 PM

Title: statpt failed - constrained geometry
Post by: bogac on April 28, 2015, 01:15:45 PM
Dear All,

I am running a constrained geometry on a system where i have around 70 atoms with DFT - B3LYP.

Usually i run almost 10 of these calculations per day and i never had such an error before. The output in GEO_OPT_FAILED file says :

ERROR: Module statpt failed to run properly - please check output job.5 and job.last for the reason

And the output of statpt in job.5 is:

this is S T A T P T 

  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
 MODTRACE: no modules on stack

 Cannot do a Cartesian step with fixed internals
 statpt ended abnormally
statpt step ended abnormally
next step = statpt

I could not find any solution to this problem in the forum. Neither none of my colleagues have encountered such problem.

Kindest regards

Title: Re: statpt failed - constrained geometry
Post by: antti_karttunen on April 28, 2015, 02:51:01 PM

Sometimes statpt runs into problems (e.g. due to problems with internal coordinates) and the jobex script detects this. In this case, it runs few steps using cartesian coordinates for the optimization ($cartesianstep in control file). Then it defines new internal coordinates. However, in your case you seem to have fixed internal coordinates and this procedure cannot be used. Maybe you could just take the last geometry (coord file), create a completely new control file with define (fixing your internal coordinates etc.) and then just re-start the optimization. It's bit additional work, but luckily it appears that the problem is not very common.

Title: Re: statpt failed - constrained geometry
Post by: bogac on April 28, 2015, 02:55:42 PM
Hi Antti,

Meanwhile, I have thought that this might occurred because of a small distortion on my system which caused some problems for statpt maybe . I have re-submitted as you have told in your answer. I will share the result.

Kindest regards