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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=4.05END OF OUTPUT
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#2 2022-01-07 09:51:19
- emilioerc
- Member
- Registered: 2021-12-27
- Posts: 9
Re: MC-PDFT Geometry optimization crashes
Try with this command between the RASSCF and the MCPDFT modules:
>>> COPY $CurrDir/$Project.RasOrb INPORB
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