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.