ADIIS minimization failed for wB97M-V energy computation with modified VV10 parameters #2641
Description
I am running some psi4 jobs which involve modifying the parameters DFT_VV10_B and DFT_VV10_C for various benzene dimer configurations. For several dimer configurations and several values of (b,c), I get an error telling me that ADIIS minimization failed, and asking me to file a bug report. I've prepared an example and put my input and output files below. Any help I could get would be wonderful—and please let me know if I can provide any more information that would be helpful!
Input file:
set num_frozen_docc 12
set {
dft_vv10_b 0.06022547162926983
dft_vv10_c 0.7450476605857299
}
set {
basis def2-tzvppd
guess sad
dft_nuclear_scheme SBECKE
dft_radial_scheme EM
dft_radial_points 99
dft_spherical_points 590
dft_vv10_radial_points 50
dft_vv10_spherical_points 194
dft_pruning_scheme robust
}
set {
wcombine False
}
molecule mol {
0 1
C -0.260781259973 -0.714012941782 1.022641061033
C 0.448798235138 -0.584866555587 1.116392879147
C 0.671191593804 0.158609920222 1.104026912627
C 0.177969561551 0.681404978559 1.093307893756
C -0.560580808895 0.542719215332 1.056079456761
C -0.776583606603 -0.133446136243 1.103859872549
H -0.442720873003 -1.244238976392 0.982141695030
H 0.874512929539 -0.960390442589 1.119149924166
H 1.217460053606 0.336381670040 1.046181387539
H 0.335297687566 1.281777775821 0.982193856028
H -0.948519039798 0.925731991759 1.117846063269
H -1.420111450991 -0.227880344246 1.099752848840
C -0.431336419082 -0.578608087844 -1.006105897774
C -0.616450380987 0.164556718463 -1.058443190817
C -0.158086394624 0.730699386222 -0.889727187104
C 0.484942144607 0.574229834356 -0.649010141458
C 0.688355917017 -0.142302467208 -0.581381981865
C 0.242793965654 -0.737031769438 -0.731596272801
H -0.732074019279 -1.008555512000 -1.147218404188
H -1.164258386631 0.206232540657 -1.161273694869
H -0.258581893650 1.331482152944 -0.817970826130
H 0.882404676284 0.994103603000 -0.554927857467
H 1.180331932734 -0.274347490367 -0.372481393212
H 0.518565778818 -1.191478177535 -0.672179821662
units angstrom
no_reorient
no_com
symmetry c1
}
mol.update_geometry()
e, wf = energy('wb97m-v',return_wfn=True,)
Output File:
-----------------------------------------------------------------------
Psi4: An Open-Source Ab Initio Electronic Structure Package
Psi4 1.6.0
D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,
M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio,
A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer,
R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni,
J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein,
B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov,
K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King,
F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill,
J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002
Additional Code Authors
E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger,
J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang,
P. Verma, M. H. Lechner, and A. Jiang
Previous Authors, Complete List of Code Contributors,
and Citations for Specific Modules
https://github.com/psi4/psi4/blob/master/codemeta.json
https://github.com/psi4/psi4/graphs/contributors
http://psicode.org/psi4manual/master/introduction.html#citing-psifour
-----------------------------------------------------------------------
Psi4 started on: Friday, 22 July 2022 01:16PM
Process ID: 7409
Host: [REMOVED]
PSIDATADIR: [REMOVED]
Memory: 500.0 MiB
Threads: 14
==> Input File <==
--------------------------------------------------------------------------
print_out('\nSETUP_PHASE\n')
set_num_threads(14)
set num_frozen_docc 12
set {
dft_vv10_b 0.06022547162926983
dft_vv10_c 0.7450476605857299
}
set {
basis def2-tzvppd
guess sad
dft_nuclear_scheme SBECKE
dft_radial_scheme EM
dft_radial_points 99
dft_spherical_points 590
dft_vv10_radial_points 50
dft_vv10_spherical_points 194
dft_pruning_scheme robust
}
set {
wcombine False
}
molecule mol {
0 1
C -0.260781259973 -0.714012941782 1.022641061033
C 0.448798235138 -0.584866555587 1.116392879147
C 0.671191593804 0.158609920222 1.104026912627
C 0.177969561551 0.681404978559 1.093307893756
C -0.560580808895 0.542719215332 1.056079456761
C -0.776583606603 -0.133446136243 1.103859872549
H -0.442720873003 -1.244238976392 0.982141695030
H 0.874512929539 -0.960390442589 1.119149924166
H 1.217460053606 0.336381670040 1.046181387539
H 0.335297687566 1.281777775821 0.982193856028
H -0.948519039798 0.925731991759 1.117846063269
H -1.420111450991 -0.227880344246 1.099752848840
C -0.431336419082 -0.578608087844 -1.006105897774
C -0.616450380987 0.164556718463 -1.058443190817
C -0.158086394624 0.730699386222 -0.889727187104
C 0.484942144607 0.574229834356 -0.649010141458
C 0.688355917017 -0.142302467208 -0.581381981865
C 0.242793965654 -0.737031769438 -0.731596272801
H -0.732074019279 -1.008555512000 -1.147218404188
H -1.164258386631 0.206232540657 -1.161273694869
H -0.258581893650 1.331482152944 -0.817970826130
H 0.882404676284 0.994103603000 -0.554927857467
H 1.180331932734 -0.274347490367 -0.372481393212
H 0.518565778818 -1.191478177535 -0.672179821662
units angstrom
no_reorient
no_com
symmetry c1
}
mol.update_geometry()
e, wf = energy('wb97m-v',return_wfn=True,)--------------------------------------------------------------------------
SETUP_PHASE
Threads set to 14 by Python driver.
Scratch directory: [REMOVED]
*** tstart() called on [REMOVED]
*** at Fri Jul 22 13:16:33 2022
=> Loading Basis Set <=
Name: DEF2-TZVPPD
Role: ORBITAL
Keyword: BASIS
atoms 1-6, 13-18 entry C line 144 file [REMOVED BASE DIRECTORY]/psi4/basis/def2-tzvppd.gbs
atoms 7-12, 19-24 entry H line 14 file [REMOVED BASE DIRECTORY]/psi4/basis/def2-tzvppd.gbs
---------------------------------------------------------
SCF
by Justin Turney, Rob Parrish, Andy Simmonett
and Daniel G. A. Smith
RKS Reference
14 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
------------ ----------------- ----------------- ----------------- -----------------
C -0.260781259973 -0.714012941782 1.022641061033 12.000000000000
C 0.448798235138 -0.584866555587 1.116392879147 12.000000000000
C 0.671191593804 0.158609920222 1.104026912627 12.000000000000
C 0.177969561551 0.681404978559 1.093307893756 12.000000000000
C -0.560580808895 0.542719215332 1.056079456761 12.000000000000
C -0.776583606603 -0.133446136243 1.103859872549 12.000000000000
H -0.442720873003 -1.244238976392 0.982141695030 1.007825032230
H 0.874512929539 -0.960390442589 1.119149924166 1.007825032230
H 1.217460053606 0.336381670040 1.046181387539 1.007825032230
H 0.335297687566 1.281777775821 0.982193856028 1.007825032230
H -0.948519039798 0.925731991759 1.117846063269 1.007825032230
H -1.420111450991 -0.227880344246 1.099752848840 1.007825032230
C -0.431336419082 -0.578608087844 -1.006105897774 12.000000000000
C -0.616450380987 0.164556718463 -1.058443190817 12.000000000000
C -0.158086394624 0.730699386222 -0.889727187104 12.000000000000
C 0.484942144607 0.574229834356 -0.649010141458 12.000000000000
C 0.688355917017 -0.142302467208 -0.581381981865 12.000000000000
C 0.242793965654 -0.737031769438 -0.731596272801 12.000000000000
H -0.732074019279 -1.008555512000 -1.147218404188 1.007825032230
H -1.164258386631 0.206232540657 -1.161273694869 1.007825032230
H -0.258581893650 1.331482152944 -0.817970826130 1.007825032230
H 0.882404676284 0.994103603000 -0.554927857467 1.007825032230
H 1.180331932734 -0.274347490367 -0.372481393212 1.007825032230
H 0.518565778818 -1.191478177535 -0.672179821662 1.007825032230
Running in c1 symmetry.
Rotational constants: A = 0.17182 B = 0.08760 C = 0.08513 [cm^-1]
Rotational constants: A = 5151.08371 B = 2626.15995 C = 2552.12610 [MHz]
Nuclear repulsion = 1190.670750997537880
Charge = 0
Multiplicity = 1
Electrons = 84
Nalpha = 42
Nbeta = 42
==> Algorithm <==
SCF Algorithm Type is DF.
DIIS enabled.
MOM disabled.
Fractional occupation disabled.
Guess Type is SAD.
Energy threshold = 1.00e-06
Density threshold = 1.00e-06
Integral threshold = 1.00e-12
==> Primary Basis <==
Basis Set: DEF2-TZVPPD
Blend: DEF2-TZVPPD
Number of shells: 240
Number of basis functions: 648
Number of Cartesian functions: 732
Spherical Harmonics?: true
Max angular momentum: 3
==> DFT Potential <==
=> LibXC <=
Version 5.1.6
S. Lehtola, C. Steigemann, M. J. Oliveira, and M. A. Marques, SoftwareX 7, 1 (2018) (10.1016/j.softx.2017.11.002)
=> Composite Functional: WB97M-V <=
wB97M-V Hyb-GGA Exchange-Correlation Functional
N. Mardirossian and M. Head-Gordon, J. Chem. Phys. 144, 214110 (2016) (10.1063/1.4952647)
Deriv = 1
GGA = TRUE
Meta = TRUE
Exchange Hybrid = TRUE
MP2 Hybrid = FALSE
=> Exchange-Correlation Functionals <=
1.0000 wB97M-V exchange-correlation functional
=> Exact (HF) Exchange <=
0.8500 HF,LR [omega = 0.3000]
0.1500 HF
=> LibXC Density Thresholds <==
XC_HYB_MGGA_XC_WB97M_V: 1.00E-13
=> VV10 Non-Local Parameters <=
VV10 B = 6.0225E-02
VV10 C = 7.4505E-01
=> Molecular Quadrature <=
Radial Scheme = EM
Pruning Scheme = ROBUST
Pruning Type = REGION
Nuclear Scheme = SBECKE
Blocking Scheme = OCTREE
BS radius alpha = 1
Pruning alpha = 1
Radial Points = 99
Spherical Points = 590
Total Points = 912458
Total Blocks = 6145
Max Points = 256
Max Functions = 640
Weights Tolerance = 1.00E-15
=> Loading Basis Set <=
Name: (DEF2-TZVPPD AUX)
Role: JKFIT
Keyword: DF_BASIS_SCF
atoms 1-6, 13-18 entry C line 198 file [REMOVED BASE DIRECTORY]/psi4/basis/def2-universal-jkfit.gbs
atoms 7-12, 19-24 entry H line 18 file [REMOVED BASE DIRECTORY]/psi4/basis/def2-universal-jkfit.gbs
==> Integral Setup <==
==> DiskDFJK: Density-Fitted J/K Matrices <==
J tasked: Yes
K tasked: Yes
wK tasked: Yes
Omega: 3.000E-01
OpenMP threads: 14
Integrals threads: 14
Memory [MiB]: 337
Algorithm: Disk
Integral Cache: NONE
Schwarz Cutoff: 1E-12
Fitting Condition: 1E-10
=> Auxiliary Basis Set <=
Basis Set: (DEF2-TZVPPD AUX)
Blend: DEF2-UNIVERSAL-JKFIT
Number of shells: 372
Number of basis functions: 1116
Number of Cartesian functions: 1308
Spherical Harmonics?: true
Max angular momentum: 4
Cached 0.1% of DFT collocation blocks in 0.036 [GiB].
Minimum eigenvalue in the overlap matrix is 7.2890634209E-11.
Reciprocal condition number of the overlap matrix is 1.8442944048E-12.
Using canonical orthogonalization.
Overall, 27 of 648 possible MOs eliminated.
==> Pre-Iterations <==
SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information).
-------------------------
Irrep Nso Nmo
-------------------------
A 648 621
-------------------------
Total 648 621
-------------------------
==> Iterations <==
Total Energy Delta E RMS |[F,P]|
@DF-RKS iter SAD: -212.57868470845432 -2.12579e+02 0.00000e+00
@DF-RKS iter 1: -74.64880419187541 1.37930e+02 2.89342e-02 DIIS/ADIIS
@DF-RKS iter 2: -104.73618075758787 -3.00874e+01 2.89040e-02 DIIS/ADIIS
Traceback (most recent call last):
File "[REMOVED BASE DIRECTORY]/bin/psi4", line 347, in <module>
exec(content)
File "<string>", line 66, in <module>
File "[REMOVED BASE DIRECTORY]/lib/psi4/driver/driver.py", line 501, in energy
wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs)
File [REMOVED BASE DIRECTORY]/lib/psi4/driver/procrouting/proc.py", line 2455, in run_scf
scf_wfn = scf_helper(name, post_scf=False, **kwargs)
File "[REMOVED BASE DIRECTORY]/lib/psi4/driver/procrouting/proc.py", line 1670, in scf_helper
e_scf = scf_wfn.compute_energy()
File "[REMOVED BASE DIRECTORY]/lib/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy
self.iterations()
File "[REMOVED BASE DIRECTORY]/lib/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 412, in scf_iterate
for engine_used in self.diis(Dnorm):
File "[REMOVED BASE DIRECTORY]/lib/psi4/driver/procrouting/scf_proc/subclass_methods.py", line 111, in _RHF_diis
return self.diis_manager_.extrapolate(self.Fa(), Dnorm=Dnorm)
File "[REMOVED BASE DIRECTORY]/lib/psi4/driver/procrouting/diis.py", line 407, in extrapolate
coeffs = m * initial_coefficient_function() + (1 - m) * self.diis_coefficients()
File "[REMOVED BASE DIRECTORY]/lib/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:
no_com
symmetry c1
""","mol")
core.IO.set_default_namespace("mol")
mol.update_geometry()
--> e, wf = energy('wb97m-v',return_wfn=True,)
!----------------------------------------------------------------------------------!
! !
! ADIIS minimization failed. File a bug, and include your entire input and output !
! files. !
! !
!----------------------------------------------------------------------------------!
Psi4 stopped on: Friday, 22 July 2022 01:19PM
Psi4 wall time for execution: 0:02:55.44
*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.