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#1 2021-08-27 10:15:36

Athaelyn
Member
Registered: 2021-08-27
Posts: 1

MC-PDFT Geometry optimization crashes

Hi,

I've just started using (Open)Molcas, and I've been trying to do geometry optimizations in MC-PDFT level. For some reason I don't really know, the program calculates the nuclear gradient, but the subsequent &SEWARD; &RASSCF; &MCPDFT; &SLAPAF cycle just crashes.

I would like to know if you have similar experiences, or suggestions on what I could've done wrong etc.

Here is my input file:
**********************************

&GATEWAY
  coord
  2
  Angstrom
  N 0.0 0.0   0.60
  N 0.0 0.0  -0.60
  basis=ANO-L-VDZ
  group=nosym

>> DO WHILE

&SEWARD
 grid input
 grid=ultrafine
 end of grid input

>> IF (ITER = 1)

&SCF
 ksdft=b3lyp
 charge=0
 spin=1

>> END IF

&RASSCF
 Spin = 1
 Charge = 0
 inactive = 4
 nActEl = 6 0 0
 RAS2 = 6

&MCPDFT
 ksdft=tPBE
 Spin = 1
 Charge = 0
 GRAD

&SLAPAF

>> ENDDO

&MCKINLEY

****************************

I've also tried to neglect the ks-orbitals in the 1st iteration and just base the rasscf in the guess-orbitals. ( = Deleting the >>IF (ITER=1) clause altogether)


Here is part of the output if it helps:

The section of output below starts from the first MC-PDFT step, calculates the analytical gradients for nuclear displacements, and tries to do the geometry optimization loop, but already the second step in the loop fails.

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &MCPDFT

                       only a single process is used, running in SERIAL mode
                       available to each process: 4.1 GB of memory, 1 thread?
                                             pid: 53411
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

  No explicit orbital specs in user input.

      Header of the ONEINT file:
      --------------------------
      
      Integrals generated by Gateway/Seward, Fri Aug 27 12:00:51 2021


      OrdInt status: non-squared


      Cartesian coordinates in Angstrom:
      -----------------------------------------------------
      No.  Label        X            Y            Z        
      -----------------------------------------------------
       1   N1         0.00000000   0.00000000   0.60000000
       2   N2         0.00000000   0.00000000  -0.60000000
      -----------------------------------------------------
      Nuclear repulsion energy =   21.60806945

++    Wave function specifications:
      -----------------------------

      Number of closed shell electrons           8
      Number of electrons in active shells       6
      Max number of holes in RAS1 space          0
      Max nr of electrons in RAS3 space          0
      Number of inactive orbitals                4
      Number of active orbitals                  6
      Number of secondary orbitals               8
      Spin quantum number                      0.0
      State symmetry                             1
--

++    Orbital specifications:
      -----------------------

      Symmetry species                           1
                                                 a
      Frozen orbitals                            0
      Inactive orbitals                          4
      Active orbitals                            6
      RAS1 orbitals                              0
      RAS2 orbitals                              6
      RAS3 orbitals                              0
      Secondary orbitals                         8
      Deleted orbitals                           0
      Number of basis functions                 18
--

++    CI expansion specifications:
      ----------------------------

      Number of CSFs                             0
      Number of determinants                     0
      Number of root(s) required                 1
      Root chosen for geometry opt.              1
      CI root used                               1
      highest root included in the CI            1
      max. size of the explicit Hamiltonian    200
--

++    Optimization specifications:
      ----------------------------

      RASSCF algorithm: Conventional
      This is a MC-PDFT calculation with functional: TPBE            
      Exchange scaling factor                0.100E+01
      Correlation scaling factor             0.100E+01
      Potentials are computed for gradients
      Maximum number of macro iterations       200
      Maximum number of SX iterations          100
      Threshold for RASSCF energy            0.100E-07
      Threshold for max MO rotation          0.100E+00
      Threshold for max BLB element          0.100E-03
      Level shift parameter                  0.500E+00
--
      Starting CI array(s) will be read from file

   File JOBOLD not found -- use JOBIPH.
      The MO-coefficients are taken from the file:
      JOBIPH
      Title:(No title given)                                                        

      ********************************************************************************
      ********************************************************************************
      **                          MC-PDFT RESULTS, STATE 01                         ** 
      ********************************************************************************
      MCSCF reference energy                                             -109.03312691

      Integrated total density:                                                 14.000
      Integrated alpha density before functional transformation:                 7.000
      Integrated  beta density before functional transformation:                 7.000
      Integrated alpha density  after functional transformation:                 8.241
      Integrated  beta density  after functional transformation:                 5.759

      Exchange energy scaling factor                                          1.000000
      Correlation energy scaling factor                                       1.000000

      Integrated alpha exchange energy                                       -7.387924
      Integrated beta  exchange energy                                       -5.707934
      Integrated  correlation   energy                                       -0.433873

      Nuclear Repulsion energy                                             21.60806945
      Core energy                                                         -86.49046643
      CASSCF contribution energy                                          -95.81379990
      On-top energy                                                       -13.52973219

      Total MC-PDFT energy for state    1                                -109.34353209

      ********************************************************************************

 Calculating potentials for analytic gradients...

--- Stop Module: mcpdft at Fri Aug 27 12:01:22 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: n2-mcpdft.McDens n2-mcpdft.McTrue xmldump
    saved to directory /path/to/molcas_project_dir
--- Module mcpdft spent 10 seconds ---

--- Start Module: slapaf at Fri Aug 27 12:01:22 2021 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &SLAPAF

                       only a single process is used, running in SERIAL mode
                       available to each process: 4.1 GB of memory, 1 thread?
                                             pid: 53417
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

--- Stop Module: slapaf at Fri Aug 27 12:01:23 2021 /rc=_RC_INVOKED_OTHER_MODULE_ ---
*** files: n2-mcpdft.slapaf.h5 xmldump
    saved to directory /path/to/molcas_project_dir

--- Start Module: alaska at Fri Aug 27 12:01:25 2021 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &ALASKA

                       only a single process is used, running in SERIAL mode
                       available to each process: 4.1 GB of memory, 1 thread?
                                             pid: 53422
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

--- Stop Module: alaska at Fri Aug 27 12:01:25 2021 /rc=_RC_INVOKED_OTHER_MODULE_ ---

--- Start Module: mclr at Fri Aug 27 12:01:25 2021 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                               &MCLR

                       only a single process is used, running in SERIAL mode
                       available to each process: 4.1 GB of memory, 1 thread?
                                             pid: 53425
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 Ordinary integral handling
 No .RLXPT2  or MCKINT  , I hope that is OK
 Seward mode is assumed, reading perturbation from ONEINT  
 OrdInt status: non-squared

++   Wave function specifications:
     -----------------------------

     Number of closed shell electrons              8
     Number of electrons in active shells          6
     Max number of holes in RAS1 space             0
     Max number of electrons in RAS3 space         0
     Number of inactive orbitals                   4
     Number of active orbitals                     6
     Number of secondary orbitals                  8
     Spin quantum number                         0.0
     State symmetry                                1
     Number of roots                               1
     States considered                             1
     Weights                                   1.000

     Symmetry species                              1
     Skiped sym. species                           0
     Frozen orbitals                               0
     Inactive orbitals                             4
     Active orbitals                               6
     RAS1 orbitals                                 0
     RAS2 orbitals                                 6
     RAS3 orbitals                                 0
     Deleted orbitals                              0
     Number of basis functions                    18
     Number of Orbitals                           18
     Number of configurations                    175
     Number of combinations                      210
     Natural orbitals are used in the last CI
     RASSCF state energy =           -109.0331269101
     Size of explicit Hamiltonian in PCG:        100
--

     Convergence threshold=               1.0000E-04
     Max number of iterations in PCG:            200
     Lagrangian multipliers are calculated for state no.   1


     Linear response function is computed for root no. =   1

 Transformation of integrals
        Iteration       Delta       Res(kappa)  Res(CI)     DeltaK      DeltaC
            1          0.0311151   0.2906316   0.0917950   0.0052102   0.0025480
            2          0.0106408   0.1507380   0.0500028   0.0019847   0.0006685
            3          0.0029699   0.0713597   0.0358592   0.0005434   0.0001971
            4          0.0004515   0.0149722   0.0153519   0.0000803   0.0000323
            5          0.0001209   0.0065228   0.0069395   0.0000256   0.0000045
            6          0.0000211   0.0065589   0.0025019   0.0000027   0.0000026
            7          0.0000074   0.0026509   0.0017314   0.0000014   0.0000004
            8          0.0000026   0.0006873   0.0010658   0.0000006   0.0000001
            9          0.0000005   0.0002770   0.0005208   0.0000001   0.0000000
           10          0.0000001   0.0002536   0.0001306   0.0000000   0.0000000
           11          0.0000000   0.0001285   0.0001115   0.0000000   0.0000000
           12          0.0000000   0.0000445   0.0000577   0.0000000   0.0000000
      Perturbation no:    1 converged in   11 steps.

 Properties not supported for MCPDFT  

++    Molecular properties:
      ---------------------

      Charge (e):
                      =   -0.0000
      Dipole Moment (Debye):
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                   X= -8.3908E-16               Y= -4.2436E-16               Z= -4.7464E-13           Total=  4.7465E-13
      Quadrupole Moment (Debye*Ang):
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                  XX= -1.0634E+01              XY=  1.6372E-15              XZ=  2.1641E-16              YY= -1.0634E+01
                  YZ= -6.6637E-16              ZZ= -1.3074E+01
      In traceless form (Debye*Ang)
                  XX=  1.2200E+00              XY=  2.4559E-15              XZ=  3.2461E-16              YY=  1.2200E+00
                  YZ= -9.9956E-16              ZZ= -2.4400E+00
--


      The response parameters are written to the file RESP.
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    WARNING: RunFile label nBas                                          ###
 ###    was used       58 times                                              ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: mclr at Fri Aug 27 12:01:27 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
    saved to directory /path/to/molcas_project_dir
--- Module mclr spent 1 second ---

--- Start Module: alaska at Fri Aug 27 12:01:27 2021 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &ALASKA

                       only a single process is used, running in SERIAL mode
                       available to each process: 4.1 GB of memory, 1 thread?
                                             pid: 53428
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


                     Threshold for contributions to the gradient: 0.100E-06


                    ********************************************
                    * Symmetry Adapted Cartesian Displacements *
                    ********************************************


           Irreducible representation : a  
           Basis function(s) of irrep: x, y, xy, Rz, z, xz, Ry, yz, Rx, I                                              

 Basis Label        Type   Center Phase
   1   N1           x         1     1
   2   N1           y         1     1
   3   N1           z         1     1
   4   N2           x         2     1
   5   N2           y         2     1
   6   N2           z         2     1

                     No automatic utilization of translational and rotational invariance of the energy is employed.

 Rotational correction to the DFT gradient is turned off due to close-to-degeneracy problems!

 DFT contribution computed for a moving grid.

 Conventional ERI gradients!

 Wavefunction type: MCPDFT  
 Functional type:   TPBE            


 **************************************************
 *                                                *
 *              Molecular gradients               *
 *                                                *
 **************************************************

  Irreducible representation: a  
 ------------------------------------------------------------------------------------------
                              X                       Y                       Z
 ------------------------------------------------------------------------------------------
  N1               -1.41142010252579E-16    5.59727176683704E-17    1.03988047833072E-01
  N2                1.42878004277976E-16   -5.98783865897756E-17   -1.03988047833068E-01
 ------------------------------------------------------------------------------------------

--- Stop Module: alaska at Fri Aug 27 12:01:36 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: n2-mcpdft.McDens n2-mcpdft.McTrue xmldump
    saved to directory /path/to/molcas_project_dir
--- Module alaska spent 9 seconds ---

>>> EXPORT MOLCAS_TRAP = UNKNOWN_VARIABLE

--- Start Module: slapaf at Fri Aug 27 12:01:36 2021 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &SLAPAF

                       only a single process is used, running in SERIAL mode
                       available to each process: 4.1 GB of memory, 1 thread?
                                             pid: 53565
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()



++       Slapaf input parameters:
         ------------------------

 Maximum number of iterations:              2000
 Convergence test a la Schlegel.
 Convergence criterion on gradient/para.<=: 3.0E-04
 Convergence criterion on step/parameter<=: 3.0E-04
 Convergence criterion on energy change <=: 0.0E+00
 Parameters for step-restricted optimization
 Maximum step length (initial seed):       3.00E-01

 -RFO activated with parameters:
   Maximum number of data points used in RFO:      5
 Line search is performed


 -Optimization for minimum.
  Optimization method: RS-RFO.

 -Initial Hessian guessed by Hessian Model Function (HMF).
  HMF augmented with weak interactions.

 -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno
  Maximum number of points in Hessian update:  5

 -Relaxation will be done on non-redundant internal coordinates, based on
  force constant weighted redundant internal coordinates.

--

 ******************************************
 * Statistics of the internal coordinates *
 ******************************************
 Translations and Rotations:         0
 Bonds                     :         1
 Angles                    :         0
 Torsions                  :         0
 Out-of-plane angles       :         0


**********************************************************************************************************************
*                                    Energy Statistics for Geometry Optimization                                     *
**********************************************************************************************************************
                       Energy     Grad      Grad              Step                 Estimated   Geom       Hessian     
Iter      Energy       Change     Norm      Max    Element    Max     Element     Final Energy Update Update   Index  
  1   -109.34353209  0.00000000 0.147061 -0.103988 nrc001  -0.096255  nrc001     -109.34853676 RS-RFO  None      0    

       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 4.8127E-02  1.2000E-03     No    + 1.4706E-01  3.0000E-04     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 4.8127E-02  1.8000E-03     No    + 1.0399E-01  4.5000E-04     No    +
 +-----+----------------------------------+----------------------------------+

 Convergence not reached yet!

*****************************************************************************************************************
*****************************************************************************************************************

++ Geometry section

********************************************************************************
  Geometrical information of the new structure
********************************************************************************


 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  N1               0.000000        0.000000        1.085708
  N2               0.000000        0.000000       -1.085708


 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  N1               0.000000        0.000000        0.574532
  N2               0.000000        0.000000       -0.574532


                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 

               1 N1            2 N2    
    1 N1       0.000000
    2 N2       2.171417        0.000000

                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 

               1 N1            2 N2    
    1 N1       0.000000
    2 N2       1.149064        0.000000
--
--- Stop Module: slapaf at Fri Aug 27 12:01:36 2021 /rc=_RC_CONTINUE_LOOP_ ---

>>> END DO

--- Start Module: seward at Fri Aug 27 12:01:36 2021 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &SEWARD

                       only a single process is used, running in SERIAL mode
                       available to each process: 4.1 GB of memory, 1 thread?
                                             pid: 53623
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

--- Stop Module: seward at Fri Aug 27 12:01:38 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: xmldump
    saved to directory /path/to/molcas_project_dir
--- Module seward spent 1 second ---

>>> IF (ITER == 1)
(Skipped)

--- Start Module: rasscf at Fri Aug 27 12:01:38 2021 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &RASSCF

                       only a single process is used, running in SERIAL mode
                       available to each process: 4.1 GB of memory, 1 thread?
                                             pid: 53676
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

--- Stop Module: rasscf at Fri Aug 27 12:01:42 2021 /rc=_RC_ALL_IS_WELL_ ---
*** files: n2-mcpdft.rasscf.molden n2-mcpdft.RasOrb n2-mcpdft.RasOrb.1 n2-mcpdft.rasscf.h5 n2-mcpdft.SpdOrb.1 xmldump
    saved to directory /path/to/molcas_project_dir
--- Module rasscf spent 3 seconds ---

--- Start Module: mcpdft at Fri Aug 27 12:01:42 2021 ---

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                              &MCPDFT

                       only a single process is used, running in SERIAL mode
                       available to each process: 4.1 GB of memory, 1 thread?
                                             pid: 53683
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

  No explicit orbital specs in user input.
 Get_CMO: mCMO/=nCMO
 nCMO=                 1476
 mCMO=                  324
--- Stop Module: mcpdft at Fri Aug 27 12:01:43 2021 /rc=-6 ---

>>> END DO

.########################.
.# Non-zero return code #.
.########################.

    Timing: Wall=51.13 User=30.89 System=4.05

END OF OUTPUT

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