ADIIS minimization failed. File a bug

This error appears after trying to perform SAPT - mGGA calculation, the calculation always stop at the beginning of SAPT(DFT): DFT Monomer A, the version is the last v1.6 release, SAPT - DFT module does perform GGA or mGGA functionals?? , please help
THe error is the following
File “/opt/ohpc/pub/psi4v1.6/psi4conda/bin/psi4”, line 338, in
exec(content)
File “”, line 33, in
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/driver.py”, line 501, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/sapt/sapt_proc.py”, line 214, in run_sapt_dft
wfn_A = scf_helper(sapt_dft_functional,
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/proc.py”, line 1670, in scf_helper
e_scf = scf_wfn.compute_energy()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 86, in scf_compute_energy
self.iterations()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 412, in scf_iterate
for engine_used in self.diis(Dnorm):
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py”, line 111, in RHF_diis
return self.diis_manager
.extrapolate(self.Fa(), Dnorm=Dnorm)
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/diis.py”, line 407, in extrapolate
coeffs = m * initial_coefficient_function() + (1 - m) * self.diis_coefficients()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/diis.py”, line 288, in adiis_coefficients
raise Exception(“ADIIS minimization failed. File a bug, and include your entire input and output files.”)

Exception: ADIIS minimization failed. File a bug, and include your entire input and output files.

Exception: ADIIS minimization failed. File a bug, and include your entire input and output files.

“include your entire input and output files.”

Entire input :
molecule dimer {
O -2.37598501 -5.25644515 4.84543259
H -2.38171765 -4.38257907 4.44628561
H -2.48821382 -4.94837176 5.80344789

Br 2.24215713 -6.77867982 5.71107037
Br 0.05511550 -6.05660413 5.30313985
units angstrom
}

set {
basis aug-cc-pvtz
scf_type bk
sapt_dft_grac_shift_a 0.05731
sapt_dft_grac_shift_b 0.01680
SAPT_DFT_FUNCTIONAL REVSCAN
}

energy(‘sapt(dft)’, molecule=dimer)

Entire output:

The previous sectio is ok, I remove it due to the allowed size of the text


          SAPT Coupled Induction Solver           

Maxiter             =          20
Convergence         =   1.000E-06

 Iter       (A<-B)           (B->A)      Time [s]

Guess    9.986626e-02     1.302687e-01          0
    1    2.546500e-02     4.683323e-02          0
    2    1.043029e-02     1.631214e-02          0
    3    2.300586e-03     1.222072e-02          0
    4    5.699578e-04     3.238241e-03          0
    5    1.240128e-04     1.206122e-03          1
    6    2.139671e-05     4.570897e-04          1
    7    5.286530e-06     1.705280e-04          1
    8    1.281899e-06     5.802578e-05          1
    9    3.489009e-07*    1.066106e-05          1
   10    3.489009e-07*    3.201654e-06          2
   11    3.489009e-07*    1.175189e-06          2
   12    3.489009e-07*    3.569906e-07*         2

Ind20,r (A<-B)                  -25.97892221 [mEh]
Ind20,r (A->B)                   -4.82501905 [mEh]
Ind20,r                         -30.80394126 [mEh]
Exch-Ind20,r (A<-B)              23.14023224 [mEh]
Exch-Ind20,r (A->B)               3.76766396 [mEh]
Exch-Ind20,r                     26.90789620 [mEh]

Partial SAPT(HF) Results, to compute Delta HF (dHF)

Electrostatics                  -18.79213109 [mEh]    -11.79224029 [kcal/mol]    -49.33873338 [kJ/mol]
  Elst10,r                      -18.79213109 [mEh]    -11.79224029 [kcal/mol]    -49.33873338 [kJ/mol]

Exchange                         28.55818048 [mEh]     17.92052880 [kcal/mol]     74.97949251 [kJ/mol]
  Exch10                         28.55818048 [mEh]     17.92052880 [kcal/mol]     74.97949251 [kJ/mol]
  Exch10(S^2)                    28.15841568 [mEh]     17.66967261 [kcal/mol]     73.92991020 [kJ/mol]

Induction (no dHF)               -3.89604506 [mEh]     -2.44480519 [kcal/mol]    -10.22906490 [kJ/mol]
  Ind20,r                       -30.80394126 [mEh]    -19.32976497 [kcal/mol]    -80.87573664 [kJ/mol]
  Exch-Ind20,r                   26.90789620 [mEh]     16.88495979 [kcal/mol]     70.64667175 [kJ/mol]
  Induction (A<-B) (no dHF)      -2.83868997 [mEh]     -1.78130485 [kcal/mol]     -7.45297949 [kJ/mol]
  Induction (A->B) (no dHF)      -1.05735509 [mEh]     -0.66350034 [kcal/mol]     -2.77608540 [kJ/mol]

Subtotal SAPT(HF)                 5.87000433 [mEh]      3.68348333 [kcal/mol]     15.41169424 [kJ/mol]
Total HF                          2.04522362 [mEh]      1.28339720 [kcal/mol]      5.36973389 [kJ/mol]
Delta HF                         -3.82478070 [mEh]     -2.40008613 [kcal/mol]    -10.04196035 [kJ/mol]

Partial SAPT(HF) Results, alternate SAPT0-like display

Induction                        -7.72082576 [mEh]     -4.84489131 [kcal/mol]    -20.27102525 [kJ/mol]
  Ind20,r                       -30.80394126 [mEh]    -19.32976497 [kcal/mol]    -80.87573664 [kJ/mol]
  Exch-Ind20,r                   26.90789620 [mEh]     16.88495979 [kcal/mol]     70.64667175 [kJ/mol]
  delta HF,r (2)                 -3.82478070 [mEh]     -2.40008613 [kcal/mol]    -10.04196035 [kJ/mol]
  Induction (A<-B)               -5.62545616 [mEh]     -3.53002703 [kcal/mol]    -14.76963310 [kJ/mol]
  Induction (A->B)               -2.09536961 [mEh]     -1.31486428 [kcal/mol]     -5.50139215 [kJ/mol]

*** tstart() called on cuija
*** at Tue Jun 14 11:35:26 2022

=> Loading Basis Set <=

Name: AUG-CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1   entry O          line   331 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs 
atoms 2-3 entry H          line    40 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs 
atoms 4-5 entry BR         line  4208 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs 


     ---------------------------------------------------------
                      SAPT(DFT): DFT Monomer A                 
     ---------------------------------------------------------
                               SCF
           by Justin Turney, Rob Parrish, Andy Simmonett
                      and Daniel G. A. Smith
                          RKS Reference
                   16 Threads,    500 MiB Core
     ---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     O           -3.162947721794     1.035491134501    -0.597105943658    15.994914619570
     H           -3.168680361794     1.909357214501    -0.996252923658     1.007825032230
     H           -3.275176531794     1.343564524501     0.360909356342     1.007825032230
  Gh(BR)          1.455194418206    -0.486743535499     0.268531836342    78.918337600000
  Gh(BR)         -0.731847211794     0.235332154501    -0.139398683658    78.918337600000

Running in c1 symmetry.

Rotational constants: A = 9.45000 B = 0.03754 C = 0.03751 [cm^-1]
Rotational constants: A = 283304.00705 B = 1125.50907 C = 1124.56733 [MHz]
Nuclear repulsion = 8.946297221103695

Charge = 0
Multiplicity = 1
Electrons = 10
Nalpha = 5
Nbeta = 5

==> Algorithm <==

SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12

==> Primary Basis <==

Basis Set: AUG-CC-PVTZ
Blend: AUG-CC-PVTZ
Number of shells: 70
Number of basis functions: 210
Number of Cartesian functions: 243
Spherical Harmonics?: true
Max angular momentum: 3

==> DFT Potential <==

=> Composite Functional: REVSCAN <=

Revised SCAN Meta-GGA XC Functional

(10.1021/acs.jctc.8b00072)
P. D. Mezei, G. I. Csonka, M. Kallay J. Chem. Theory Comput. 14, 2469, 2018

Deriv               =              1
GGA                 =           TRUE
Meta                =           TRUE

Exchange Hybrid     =          FALSE
MP2 Hybrid          =          FALSE

=> Exchange Functionals <=

1.0000   XC_MGGA_X_REVSCAN

=> Correlation Functionals <=

1.0000   XC_MGGA_C_REVSCAN

=> LibXC Density Thresholds <==

XC_MGGA_C_REVSCAN:  1.00E-15 
XC_MGGA_X_REVSCAN:  1.00E-15 

=> Asymptotic Correction <=

X Functional        =    XC_GGA_X_LB
C Functional        =   XC_LDA_C_VWN
Bulk Shift          =       0.057310
GRAC Alpha          =       0.500000
GRAC Beta           =      40.000000

=> Molecular Quadrature <=

Radial Scheme          =       TREUTLER
Pruning Scheme         =           NONE
Nuclear Scheme         =       TREUTLER

Blocking Scheme        =         OCTREE
BS radius alpha        =              1
Pruning alpha          =              1
Radial Points          =             75
Spherical Points       =            302
Total Points           =         110348
Total Blocks           =            913
Max Points             =            256
Max Functions          =            205
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (AUG-CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1   entry O          line   286 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs 
atoms 2-3 entry H          line    70 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs 
atoms 4-5 entry BR         line  1492 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs 

==> Integral Setup <==

==> DiskDFJK: Density-Fitted J/K Matrices <==

J tasked:                  Yes
K tasked:                   No
wK tasked:                  No
OpenMP threads:             16
Integrals threads:          16
Memory [MiB]:              138
Algorithm:                Disk
Integral Cache:           SAVE
Schwarz Cutoff:          1E-12
Fitting Condition:       1E-10

=> Auxiliary Basis Set <=

Basis Set: (AUG-CC-PVTZ AUX)
Blend: AUG-CC-PVTZ-JKFIT
Number of shells: 174
Number of basis functions: 692
Number of Cartesian functions: 899
Spherical Harmonics?: true
Max angular momentum: 4

Cached 16.8% of DFT collocation blocks in 0.217 [GiB].

Minimum eigenvalue in the overlap matrix is 2.6101324842E-04.
Reciprocal condition number of the overlap matrix is 3.3175629613E-05.
Using symmetric orthogonalization.

==> Pre-Iterations <==

SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).


Irrep   Nso     Nmo    

 A        210     210 

Total     210     210

==> Iterations <==

                       Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD: -76.05758570485305 -7.60576e+01 0.00000e+00

Traceback (most recent call last):
File “/opt/ohpc/pub/psi4v1.6/psi4conda/bin/psi4”, line 338, in
exec(content)
File “”, line 33, in
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/driver.py”, line 501, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/sapt/sapt_proc.py”, line 214, in run_sapt_dft
wfn_A = scf_helper(sapt_dft_functional,
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/proc.py”, line 1670, in scf_helper
e_scf = scf_wfn.compute_energy()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 86, in scf_compute_energy
self.iterations()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 412, in scf_iterate
for engine_used in self.diis(Dnorm):
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py”, line 111, in RHF_diis
return self.diis_manager
.extrapolate(self.Fa(), Dnorm=Dnorm)
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/diis.py”, line 407, in extrapolate
coeffs = m * initial_coefficient_function() + (1 - m) * self.diis_coefficients()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/diis.py”, line 288, in adiis_coefficients
raise Exception(“ADIIS minimization failed. File a bug, and include your entire input and output files.”)

Exception: ADIIS minimization failed. File a bug, and include your entire input and output files.

Printing out the relevant lines from the Psithon → Python processed input file:
core.set_global_option(“BASIS”, “aug-cc-pvtz”)
core.set_global_option(“SCF_TYPE”, “df”)
core.set_global_option(“SAPT_DFT_GRAC_SHIFT_A”, 0.05731)
core.set_global_option(“SAPT_DFT_GRAC_SHIFT_B”, 0.01680)
core.set_global_option(“SAPT_DFT_FUNCTIONAL”, “REVSCAN”)
→ energy(‘sapt(dft)’, molecule=dimer)

!----------------------------------------------------------------------------------!
! !
! ADIIS minimization failed. File a bug, and include your entire input and output !
! files. !
! !
!----------------------------------------------------------------------------------!

Psi4 stopped on: Tuesday, 14 June 2022 11:35AM
Psi4 wall time for execution: 0:00:42.47

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at GitHub - psi4/psi4: Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python.

Entire input :

molecule dimer {
O -2.37598501 -5.25644515 4.84543259
H -2.38171765 -4.38257907 4.44628561
H -2.48821382 -4.94837176 5.80344789

Br 2.24215713 -6.77867982 5.71107037
Br 0.05511550 -6.05660413 5.30313985
units angstrom
}

set {
basis aug-cc-pvtz
scf_type bk
sapt_dft_grac_shift_a 0.05731
sapt_dft_grac_shift_b 0.01680
SAPT_DFT_FUNCTIONAL REVSCAN
}

energy(‘sapt(dft)’, molecule=dimer)

Entire output:

The previous sectio is ok, I remove it due to the allowed size of the text


          SAPT Coupled Induction Solver           

Maxiter             =          20
Convergence         =   1.000E-06

 Iter       (A<-B)           (B->A)      Time [s]

Guess    9.986626e-02     1.302687e-01          0
    1    2.546500e-02     4.683323e-02          0
    2    1.043029e-02     1.631214e-02          0
    3    2.300586e-03     1.222072e-02          0
    4    5.699578e-04     3.238241e-03          0
    5    1.240128e-04     1.206122e-03          1
    6    2.139671e-05     4.570897e-04          1
    7    5.286530e-06     1.705280e-04          1
    8    1.281899e-06     5.802578e-05          1
    9    3.489009e-07*    1.066106e-05          1
   10    3.489009e-07*    3.201654e-06          2
   11    3.489009e-07*    1.175189e-06          2
   12    3.489009e-07*    3.569906e-07*         2

Ind20,r (A<-B)                  -25.97892221 [mEh]
Ind20,r (A->B)                   -4.82501905 [mEh]
Ind20,r                         -30.80394126 [mEh]
Exch-Ind20,r (A<-B)              23.14023224 [mEh]
Exch-Ind20,r (A->B)               3.76766396 [mEh]
Exch-Ind20,r                     26.90789620 [mEh]

Partial SAPT(HF) Results, to compute Delta HF (dHF)

Electrostatics                  -18.79213109 [mEh]    -11.79224029 [kcal/mol]    -49.33873338 [kJ/mol]
  Elst10,r                      -18.79213109 [mEh]    -11.79224029 [kcal/mol]    -49.33873338 [kJ/mol]

Exchange                         28.55818048 [mEh]     17.92052880 [kcal/mol]     74.97949251 [kJ/mol]
  Exch10                         28.55818048 [mEh]     17.92052880 [kcal/mol]     74.97949251 [kJ/mol]
  Exch10(S^2)                    28.15841568 [mEh]     17.66967261 [kcal/mol]     73.92991020 [kJ/mol]

Induction (no dHF)               -3.89604506 [mEh]     -2.44480519 [kcal/mol]    -10.22906490 [kJ/mol]
  Ind20,r                       -30.80394126 [mEh]    -19.32976497 [kcal/mol]    -80.87573664 [kJ/mol]
  Exch-Ind20,r                   26.90789620 [mEh]     16.88495979 [kcal/mol]     70.64667175 [kJ/mol]
  Induction (A<-B) (no dHF)      -2.83868997 [mEh]     -1.78130485 [kcal/mol]     -7.45297949 [kJ/mol]
  Induction (A->B) (no dHF)      -1.05735509 [mEh]     -0.66350034 [kcal/mol]     -2.77608540 [kJ/mol]

Subtotal SAPT(HF)                 5.87000433 [mEh]      3.68348333 [kcal/mol]     15.41169424 [kJ/mol]
Total HF                          2.04522362 [mEh]      1.28339720 [kcal/mol]      5.36973389 [kJ/mol]
Delta HF                         -3.82478070 [mEh]     -2.40008613 [kcal/mol]    -10.04196035 [kJ/mol]

Partial SAPT(HF) Results, alternate SAPT0-like display

Induction                        -7.72082576 [mEh]     -4.84489131 [kcal/mol]    -20.27102525 [kJ/mol]
  Ind20,r                       -30.80394126 [mEh]    -19.32976497 [kcal/mol]    -80.87573664 [kJ/mol]
  Exch-Ind20,r                   26.90789620 [mEh]     16.88495979 [kcal/mol]     70.64667175 [kJ/mol]
  delta HF,r (2)                 -3.82478070 [mEh]     -2.40008613 [kcal/mol]    -10.04196035 [kJ/mol]
  Induction (A<-B)               -5.62545616 [mEh]     -3.53002703 [kcal/mol]    -14.76963310 [kJ/mol]
  Induction (A->B)               -2.09536961 [mEh]     -1.31486428 [kcal/mol]     -5.50139215 [kJ/mol]

*** tstart() called on cuija
*** at Tue Jun 14 11:35:26 2022

=> Loading Basis Set <=

Name: AUG-CC-PVTZ
Role: ORBITAL
Keyword: BASIS
atoms 1   entry O          line   331 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs 
atoms 2-3 entry H          line    40 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs 
atoms 4-5 entry BR         line  4208 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs 


     ---------------------------------------------------------
                      SAPT(DFT): DFT Monomer A                 
     ---------------------------------------------------------
                               SCF
           by Justin Turney, Rob Parrish, Andy Simmonett
                      and Daniel G. A. Smith
                          RKS Reference
                   16 Threads,    500 MiB Core
     ---------------------------------------------------------

==> Geometry <==

Molecular point group: c1
Full point group: C1

Geometry (in Angstrom), charge = 0, multiplicity = 1:

   Center              X                  Y                   Z               Mass       
------------   -----------------  -----------------  -----------------  -----------------
     O           -3.162947721794     1.035491134501    -0.597105943658    15.994914619570
     H           -3.168680361794     1.909357214501    -0.996252923658     1.007825032230
     H           -3.275176531794     1.343564524501     0.360909356342     1.007825032230
  Gh(BR)          1.455194418206    -0.486743535499     0.268531836342    78.918337600000
  Gh(BR)         -0.731847211794     0.235332154501    -0.139398683658    78.918337600000

Running in c1 symmetry.

Rotational constants: A = 9.45000 B = 0.03754 C = 0.03751 [cm^-1]
Rotational constants: A = 283304.00705 B = 1125.50907 C = 1124.56733 [MHz]
Nuclear repulsion = 8.946297221103695

Charge = 0
Multiplicity = 1
Electrons = 10
Nalpha = 5
Nbeta = 5

==> Algorithm <==

SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-08
Density threshold = 1.00e-08
Integral threshold = 1.00e-12

==> Primary Basis <==

Basis Set: AUG-CC-PVTZ
Blend: AUG-CC-PVTZ
Number of shells: 70
Number of basis functions: 210
Number of Cartesian functions: 243
Spherical Harmonics?: true
Max angular momentum: 3

==> DFT Potential <==

=> Composite Functional: REVSCAN <=

Revised SCAN Meta-GGA XC Functional

(10.1021/acs.jctc.8b00072)
P. D. Mezei, G. I. Csonka, M. Kallay J. Chem. Theory Comput. 14, 2469, 2018

Deriv               =              1
GGA                 =           TRUE
Meta                =           TRUE

Exchange Hybrid     =          FALSE
MP2 Hybrid          =          FALSE

=> Exchange Functionals <=

1.0000   XC_MGGA_X_REVSCAN

=> Correlation Functionals <=

1.0000   XC_MGGA_C_REVSCAN

=> LibXC Density Thresholds <==

XC_MGGA_C_REVSCAN:  1.00E-15 
XC_MGGA_X_REVSCAN:  1.00E-15 

=> Asymptotic Correction <=

X Functional        =    XC_GGA_X_LB
C Functional        =   XC_LDA_C_VWN
Bulk Shift          =       0.057310
GRAC Alpha          =       0.500000
GRAC Beta           =      40.000000

=> Molecular Quadrature <=

Radial Scheme          =       TREUTLER
Pruning Scheme         =           NONE
Nuclear Scheme         =       TREUTLER

Blocking Scheme        =         OCTREE
BS radius alpha        =              1
Pruning alpha          =              1
Radial Points          =             75
Spherical Points       =            302
Total Points           =         110348
Total Blocks           =            913
Max Points             =            256
Max Functions          =            205
Weights Tolerance      =       1.00E-15

=> Loading Basis Set <=

Name: (AUG-CC-PVTZ AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1   entry O          line   286 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs 
atoms 2-3 entry H          line    70 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs 
atoms 4-5 entry BR         line  1492 file /opt/ohpc/pub/psi4v1.6/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs 

==> Integral Setup <==

==> DiskDFJK: Density-Fitted J/K Matrices <==

J tasked:                  Yes
K tasked:                   No
wK tasked:                  No
OpenMP threads:             16
Integrals threads:          16
Memory [MiB]:              138
Algorithm:                Disk
Integral Cache:           SAVE
Schwarz Cutoff:          1E-12
Fitting Condition:       1E-10

=> Auxiliary Basis Set <=

Basis Set: (AUG-CC-PVTZ AUX)
Blend: AUG-CC-PVTZ-JKFIT
Number of shells: 174
Number of basis functions: 692
Number of Cartesian functions: 899
Spherical Harmonics?: true
Max angular momentum: 4

Cached 16.8% of DFT collocation blocks in 0.217 [GiB].

Minimum eigenvalue in the overlap matrix is 2.6101324842E-04.
Reciprocal condition number of the overlap matrix is 3.3175629613E-05.
Using symmetric orthogonalization.

==> Pre-Iterations <==

SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).


Irrep   Nso     Nmo    

 A        210     210 

Total     210     210

==> Iterations <==

                       Total Energy        Delta E     RMS |[F,P]|

@DF-RKS iter SAD: -76.05758570485305 -7.60576e+01 0.00000e+00

Traceback (most recent call last):
File “/opt/ohpc/pub/psi4v1.6/psi4conda/bin/psi4”, line 338, in
exec(content)
File “”, line 33, in
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/driver.py”, line 501, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/sapt/sapt_proc.py”, line 214, in run_sapt_dft
wfn_A = scf_helper(sapt_dft_functional,
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/proc.py”, line 1670, in scf_helper
e_scf = scf_wfn.compute_energy()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 86, in scf_compute_energy
self.iterations()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 412, in scf_iterate
for engine_used in self.diis(Dnorm):
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py”, line 111, in RHF_diis
return self.diis_manager
.extrapolate(self.Fa(), Dnorm=Dnorm)
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/diis.py”, line 407, in extrapolate
coeffs = m * initial_coefficient_function() + (1 - m) * self.diis_coefficients()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/diis.py”, line 288, in adiis_coefficients
raise Exception(“ADIIS minimization failed. File a bug, and include your entire input and output files.”)

Exception: ADIIS minimization failed. File a bug, and include your entire input and output files.

Printing out the relevant lines from the Psithon → Python processed input file:
core.set_global_option(“BASIS”, “aug-cc-pvtz”)
core.set_global_option(“SCF_TYPE”, “df”)
core.set_global_option(“SAPT_DFT_GRAC_SHIFT_A”, 0.05731)
core.set_global_option(“SAPT_DFT_GRAC_SHIFT_B”, 0.01680)
core.set_global_option(“SAPT_DFT_FUNCTIONAL”, “REVSCAN”)
→ energy(‘sapt(dft)’, molecule=dimer)

!----------------------------------------------------------------------------------!
! !
! ADIIS minimization failed. File a bug, and include your entire input and output !
! files. !
! !
!----------------------------------------------------------------------------------!

Psi4 stopped on: Tuesday, 14 June 2022 11:35AM
Psi4 wall time for execution: 0:00:42.47

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at GitHub - psi4/psi4: Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python.

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Thanks for the report. I’ve been able to reproduce the issue, and I’ll work on fixing it. In the meantime, you can add set scf scf_initial_accelerator none to disable ADIIS.

Thanks very much jmisiewicz,
I tried the option you gave me about dissabling ADIIS , and the following error appears now,

SVD did not converge in Linear Least Square

this is the lasr part of the output
==> Iterations <==

                    Total Energy        Delta E     RMS |[F,P]|

@RKS iter SAD: -76.05758148913132 -7.60576e+01 0.00000e+00

Traceback (most recent call last):
File “/opt/ohpc/pub/psi4v1.6/psi4conda/bin/psi4”, line 338, in
exec(content)
File “”, line 34, in
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/driver.py”, line 501, in energy
wfn = procedures[‘energy’][lowername](lowername, molecule=molecule, **kwargs)
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/sapt/sapt_proc.py”, line 214, in run_sapt_dft
wfn_A = scf_helper(sapt_dft_functional,
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/proc.py”, line 1670, in scf_helper
e_scf = scf_wfn.compute_energy()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 86, in scf_compute_energy
self.iterations()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py”, line 412, in scf_iterate
for engine_used in self.diis(Dnorm):
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py”, line 111, in RHF_diis
return self.diis_manager
.extrapolate(self.Fa(), Dnorm=Dnorm)
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/diis.py”, line 375, in extrapolate
coeffs = self.diis_coefficients()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/diis.py”, line 271, in diis_coefficients
return np.linalg.lstsq(B, rhs, rcond=None)[0][:-1]
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py”, line 111, in RHF_diis
return self.diis_manager
.extrapolate(self.Fa(), Dnorm=Dnorm)
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/diis.py”, line 375, in extrapolate
coeffs = self.diis_coefficients()
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/psi4/driver/procrouting/diis.py”, line 271, in diis_coefficients
return np.linalg.lstsq(B, rhs, rcond=None)[0][:-1]
File “<array_function internals>”, line 180, in lstsq
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/numpy/linalg/linalg.py”, line 2292, in lstsq
x, resids, rank, s = gufunc(a, b, rcond, signature=signature, extobj=extobj)
File “/opt/ohpc/pub/psi4v1.6/psi4conda/lib//python3.8/site-packages/numpy/linalg/linalg.py”, line 100, in _raise_linalgerror_lstsq
raise LinAlgError(“SVD did not converge in Linear Least Squares”)

numpy.linalg.LinAlgError: SVD did not converge in Linear Least Squares

Printing out the relevant lines from the Psithon → Python processed input file:
core.set_global_option(“SCF_INITIAL_ACCELERATOR”, “none”)
core.set_global_option(“SCF_TYPE”, “pk”)
core.set_global_option(“SAPT_DFT_GRAC_SHIFT_A”, 0.05731)
core.set_global_option(“SAPT_DFT_GRAC_SHIFT_B”, 0.01680)
core.set_global_option(“SAPT_DFT_FUNCTIONAL”, “REVSCAN”)
→ energy(‘sapt(dft)’, molecule=dimer)

!-----------------------------------------------!
! !
! SVD did not converge in Linear Least Squares !
! !
!-----------------------------------------------!

Psi4 stopped on: Thursday, 16 June 2022 10:48AM
Psi4 wall time for execution: 0:22:56.88

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at GitHub - psi4/psi4: Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python.

This is something wrong with Psi’s revSCAN version functional. (The Fock matrix is garbage.) If you want SAPT(DFT), you will need to use a different functional until this is solved.

Upon further investigation, the functional itself is the problem. revscan gives values of NaN when we attempt to evaluate its integrals. The revscan functional is known to do this, which is why there has been work towards more numerically stable variants of the functional.

You will need to pick a different functional. There is no other solution.

Thank you very much jmisiewicz for the answer, and the time.