[CP2K-user] [CP2K:21007] CAM_B3LYP usage
Miguel RP
miguelrpov42 at gmail.com
Sun Jan 5 00:58:26 UTC 2025
Hi All,
I am attempting to perform a TD-DFT calculation using the CAM-B3LYP
functional on a simple 3-atom titania system. However, the energies I am
obtaining differ significantly from those produced by a different code
(Gaussian), even if I use the same functional and all-electron basis-set.
Interestingly, when using the B3LYP functional, the results align well with
Gaussian outputs. This suggests that the discrepancy is likely due to
incorrect usage or configuration of the CAM-B3LYP functional with this
titania system (in the past I got reasonable values with same functional
applied to a formaldehyde molecule)
Below is the relevant section of my input file, specifically the XC
definition:
&XC
&XC_FUNCTIONAL
&HYB_GGA_XC_CAM_B3LYP
_AC 0.81
_ALPHA 0.65
_BETA -0.46
_OMEGA 0.33
&END HYB_GGA_XC_CAM_B3LYP
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-12
&END
&MEMORY
MAX_MEMORY 10000
EPS_STORAGE_SCALING 0.1
&END MEMORY
FRACTION 0.19
&END
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3
REFERENCE_FUNCTIONAL B3LYP
R_CUTOFF [angstrom] 16
&END
&END VDW_POTENTIAL
&END XC
I am uncertain about the correct value for the "FRACTION" parameter in the
HF section. Should this parameter align somehow with the _ALPHA, _BETA, and
_OMEGA values specified for the CAM-B3LYP functional?
I would greatly appreciate any guidance or suggestions on correctly
configuring the CAM-B3LYP functional for this calculation. I attach my
input and output files.
Thank you for your help!
Best regards,
Miguel
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* ___ *
* / \ *
* [ABORT] The specified OLD file <es_diag_temp2.inp> cannot be opened. It *
* \___/ does not exist. Data directory path: *
* | /projects/academic/cyberwksp21/SOFTWARE_NEW_ENV/cp2k/cp2k_v24/data *
* O/| *
* /| | *
* / \ common/cp_files.F:396 *
*******************************************************************************
===== Routine Calling Stack =====
1 read_input
Possible matches for unknown subsection
XC_FUNCTIONAL_NO_SHORTCUT
keyword FUNCTIONAL_ROUTINE in section %__ROOT__%FORCE_EVAL%DFT%KG_METHOD%XC score: 98
subsection XC_FUNCTIONAL in section %__ROOT__%FORCE_EVAL%DFT%KG_METHOD%XC score: 98
keyword FUNCTIONAL_ROUTINE in section %__ROOT__%FORCE_EVAL%DFT%ENERGY_CORRECTION%XC score: 98
subsection XC_FUNCTIONAL in section %__ROOT__%FORCE_EVAL%DFT%ENERGY_CORRECTION%XC score: 98
keyword FUNCTIONAL_ROUTINE in section %__ROOT__%FORCE_EVAL%DFT%TDDFPT%XC score: 98
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ unknown subsection XC_FUNCTIONAL_NO_SHORTCUT of section XC *
* | *
* O/| *
* /| | *
* / \ input/input_parsing.F:185 *
*******************************************************************************
===== Routine Calling Stack =====
5 section_vals_parse
4 section_vals_parse
3 section_vals_parse
2 section_vals_parse
1 read_input
Possible matches for unknown subsection
LIBXC
enum PBE0 in section %__ROOT__%FORCE_EVAL%DFT%KG_METHOD%XC%XC_FUNCTIONAL for keyword _SECTION_PARAMETERS_ score: 106
enum BP in section %__ROOT__%FORCE_EVAL%DFT%KG_METHOD%XC%XC_FUNCTIONAL for keyword _SECTION_PARAMETERS_ score: 106
enum LDA in section %__ROOT__%FORCE_EVAL%DFT%KG_METHOD%XC%XC_FUNCTIONAL for keyword _SECTION_PARAMETERS_ score: 106
enum PBE in section %__ROOT__%FORCE_EVAL%DFT%KG_METHOD%XC%XC_FUNCTIONAL for keyword _SECTION_PARAMETERS_ score: 106
subsection LYP in section %__ROOT__%FORCE_EVAL%DFT%KG_METHOD%XC%XC_FUNCTIONAL score: 106
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ unknown subsection LIBXC of section XC_FUNCTIONAL *
* | *
* O/| *
* /| | *
* / \ input/input_parsing.F:185 *
*******************************************************************************
===== Routine Calling Stack =====
6 section_vals_parse
5 section_vals_parse
4 section_vals_parse
3 section_vals_parse
2 section_vals_parse
1 read_input
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 9
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-01-04 19:28:58.210
***** ** *** *** ** PROGRAM STARTED ON cpn-h23-36.core.ccr.buffalo.ed
** **** ****** PROGRAM STARTED BY mreciopo
***** ** ** ** ** PROGRAM PROCESS ID 1699000
**** ** ******* ** PROGRAM STARTED IN /projects/academic/alexeyak/miguelrec
io/TiO2/second_research/tests_scott/T
iO2_01/alpha
CP2K| version string: CP2K version 2024.1 (Development Version)
CP2K| source code revision number: git:aa911b9
CP2K| cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel mpi_f08 scalapack
CP2K| cosma xsmm spglib mkl libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jan 22 02:18:30 PM EST 2024
CP2K| Program compiled on srv-p22-13.cbls.ccr.buffalo.edu
CP2K| Program compiled for local
CP2K| Data directory path /projects/academic/cyberwksp21/SOFTWARE_NEW_ENV/cp
CP2K| Input file name es_diag_temp.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name EMSL_BASIS_SETS
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name formaldehyde_excitation
GLOBAL| Run type GEO_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 9
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6330 CPU @ 2.00GHz
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 0
*** HINT in environment.F:920 :: The compiler target flags (generic) used ***
*** to build this binary cannot exploit all extensions of this CPU model ***
*** (x86_avx512). Consider compiler target flags as part of FCFLAGS and ***
*** CFLAGS (ARCH file). ***
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 527659272 527659272 527659272 527659272
MEMORY| MemFree 271129456 271129456 271129456 271129456
MEMORY| Buffers 836000 836000 836000 836000
MEMORY| Cached 234937204 234937204 234937204 234937204
MEMORY| Slab 4705276 4705276 4705276 4705276
MEMORY| SReclaimable 3735256 3735256 3735256 3735256
MEMORY| MemLikelyFree 510637916 510637916 510637916 510637916
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 1000.000000
CELL_TOP| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000000
CELL_TOP| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000000
CELL_TOP| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 1000.000000
CELL| Vector a [angstrom]: 10.000 0.000 0.000 |a| = 10.000000
CELL| Vector b [angstrom]: 0.000 10.000 0.000 |b| = 10.000000
CELL| Vector c [angstrom]: 0.000 0.000 10.000 |c| = 10.000000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 1000.000000
CELL_REF| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000000
CELL_REF| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000000
CELL_REF| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
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** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
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DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_GGA_XC_CAM_B3LYP:
FUNCTIONAL| [1] T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393,
FUNCTIONAL| 51 (2004), doi: 10.1016/j.cplett.2004.06.011
FUNCTIONAL| Optional external parameters:
FUNCTIONAL| * Fraction of Hartree-Fock exchange
FUNCTIONAL| * Fraction of short-range exact exchange
FUNCTIONAL| * Range separation parameter
FUNCTIONAL| * Fraction of LYP correlation
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2610
vdW POTENTIAL| s8 Scaling Factor: 1.7030
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 140.0
QS| Multi grid cutoff [a.u.]: 1) grid level 140.0
QS| 2) grid level 46.7
QS| 3) grid level 15.6
QS| 4) grid level 5.2
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
QS| GAPW| One center basis from orbital basis primitives
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-12
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 6
QS| GAPW| max_l_rho0 : 2
ATOMIC KIND INFORMATION
1. Atomic kind: Ti Number of atoms: 1
Orbital Basis Set Ahlrichs-def2-TZVP
Number of orbital shell sets: 15
Number of orbital shells: 15
Number of primitive Cartesian functions: 36
Number of Cartesian basis functions: 52
Number of spherical basis functions: 45
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 211575.690250 1.727703
31714.945058 3.227116
7217.547654 5.527429
2042.939425 8.708427
665.128962 12.172832
238.749423 13.324236
92.508691 9.236174
36.403919 2.347601
2 1 1s 232.726246 -1.019819
71.791210 -1.989757
11.158535 2.369289
4.654814 1.223453
3 1 1s 6.803463 -1.121006
1.120108 0.907854
4 1 1s 0.480801 0.411514
5 1 1s 0.085157 0.112351
6 1 1s 0.032657 0.054752
7 1 1px 1063.147473 25.087859
251.565071 33.157283
80.408555 36.668884
29.768193 29.746482
11.736831 14.721959
4.714238 2.754721
7 1 1py 1063.147473 25.087859
251.565071 33.157283
80.408555 36.668884
29.768193 29.746482
11.736831 14.721959
4.714238 2.754721
7 1 1pz 1063.147473 25.087859
251.565071 33.157283
80.408555 36.668884
29.768193 29.746482
11.736831 14.721959
4.714238 2.754721
8 1 1px 17.796804 -0.985742
2.427270 1.631570
0.968234 0.934203
8 1 1py 17.796804 -0.985742
2.427270 1.631570
0.968234 0.934203
8 1 1pz 17.796804 -0.985742
2.427270 1.631570
0.968234 0.934203
9 1 1px 0.370567 0.412120
9 1 1py 0.370567 0.412120
9 1 1pz 0.370567 0.412120
10 1 1px 0.101561 0.081724
10 1 1py 0.101561 0.081724
10 1 1pz 0.101561 0.081724
11 1 1dx2 37.713385 18.584256
10.692931 11.957656
3.672845 5.887513
1.358859 1.870515
11 1 1dxy 37.713385 32.188875
10.692931 20.711267
3.672845 10.197471
1.358859 3.239827
11 1 1dxz 37.713385 32.188875
10.692931 20.711267
3.672845 10.197471
1.358859 3.239827
11 1 1dy2 37.713385 18.584256
10.692931 11.957656
3.672845 5.887513
1.358859 1.870515
11 1 1dyz 37.713385 32.188875
10.692931 20.711267
3.672845 10.197471
1.358859 3.239827
11 1 1dz2 37.713385 18.584256
10.692931 11.957656
3.672845 5.887513
1.358859 1.870515
12 1 1dx2 0.492133 0.475942
12 1 1dxy 0.492133 0.824355
12 1 1dxz 0.492133 0.824355
12 1 1dy2 0.492133 0.475942
12 1 1dyz 0.492133 0.824355
12 1 1dz2 0.492133 0.475942
13 1 1dx2 0.163305 0.069049
13 1 1dxy 0.163305 0.119597
13 1 1dxz 0.163305 0.119597
13 1 1dy2 0.163305 0.069049
13 1 1dyz 0.163305 0.119597
13 1 1dz2 0.163305 0.069049
14 1 1dx2 0.054000 0.009956
14 1 1dxy 0.054000 0.017245
14 1 1dxz 0.054000 0.017245
14 1 1dy2 0.054000 0.009956
14 1 1dyz 0.054000 0.017245
14 1 1dz2 0.054000 0.009956
15 1 1fx3 0.562000 0.402588
15 1 1fx2y 0.562000 0.900215
15 1 1fx2z 0.562000 0.900215
15 1 1fxy2 0.562000 0.900215
15 1 1fxyz 0.562000 1.559218
15 1 1fxz2 0.562000 0.900215
15 1 1fy3 0.562000 0.402588
15 1 1fy2z 0.562000 0.900215
15 1 1fyz2 0.562000 0.900215
15 1 1fz3 0.562000 0.402588
Atomic covalent radius [Angstrom]: 1.320
Atomic van der Waals radius [Angstrom]: 1.760
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set Ahlrichs-def2-TZVP_soft
Number of orbital shell sets: 15
Number of orbital shells: 15
Number of primitive Cartesian functions: 14
Number of Cartesian basis functions: 52
Number of spherical basis functions: 45
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 1s
3 1 1s 1.120108 0.907854
4 1 1s 0.480801 0.411514
5 1 1s 0.085157 0.112351
6 1 1s 0.032657 0.054752
7 1 1px
7 1 1py
7 1 1pz
8 1 1px 2.427270 1.631570
0.968234 0.934203
8 1 1py 2.427270 1.631570
0.968234 0.934203
8 1 1pz 2.427270 1.631570
0.968234 0.934203
9 1 1px 0.370567 0.412120
9 1 1py 0.370567 0.412120
9 1 1pz 0.370567 0.412120
10 1 1px 0.101561 0.081724
10 1 1py 0.101561 0.081724
10 1 1pz 0.101561 0.081724
11 1 1dx2 3.672845 5.887513
1.358859 1.870515
11 1 1dxy 3.672845 10.197471
1.358859 3.239827
11 1 1dxz 3.672845 10.197471
1.358859 3.239827
11 1 1dy2 3.672845 5.887513
1.358859 1.870515
11 1 1dyz 3.672845 10.197471
1.358859 3.239827
11 1 1dz2 3.672845 5.887513
1.358859 1.870515
12 1 1dx2 0.492133 0.475942
12 1 1dxy 0.492133 0.824355
12 1 1dxz 0.492133 0.824355
12 1 1dy2 0.492133 0.475942
12 1 1dyz 0.492133 0.824355
12 1 1dz2 0.492133 0.475942
13 1 1dx2 0.163305 0.069049
13 1 1dxy 0.163305 0.119597
13 1 1dxz 0.163305 0.119597
13 1 1dy2 0.163305 0.069049
13 1 1dyz 0.163305 0.119597
13 1 1dz2 0.163305 0.069049
14 1 1dx2 0.054000 0.009956
14 1 1dxy 0.054000 0.017245
14 1 1dxz 0.054000 0.017245
14 1 1dy2 0.054000 0.009956
14 1 1dyz 0.054000 0.017245
14 1 1dz2 0.054000 0.009956
15 1 1fx3 0.562000 0.402588
15 1 1fx2y 0.562000 0.900215
15 1 1fx2z 0.562000 0.900215
15 1 1fxy2 0.562000 0.900215
15 1 1fxyz 0.562000 1.559218
15 1 1fxz2 0.562000 0.900215
15 1 1fy3 0.562000 0.402588
15 1 1fy2z 0.562000 0.900215
15 1 1fyz2 0.562000 0.900215
15 1 1fz3 0.562000 0.402588
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 3.462604
Electronic configuration (s p d ...): 8 12 2
2. Atomic kind: O Number of atoms: 2
Orbital Basis Set Ahlrichs-def2-TZVP
Number of orbital shell sets: 11
Number of orbital shells: 11
Number of primitive Cartesian functions: 20
Number of Cartesian basis functions: 36
Number of spherical basis functions: 31
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 27032.382631 0.859858
4052.387139 1.605531
922.327227 2.745878
261.240710 4.298767
85.354641 5.879766
31.035035 6.316398
2 1 1s 12.260861 2.981215
4.998708 0.941956
3 1 1s 1.170311 0.801929
4 1 1s 0.464747 0.401165
5 1 1s 0.185045 0.201080
6 1 1px 63.274955 3.057202
14.627049 3.384484
4.450122 2.947426
1.527580 1.711827
6 1 1py 63.274955 3.057202
14.627049 3.384484
4.450122 2.947426
1.527580 1.711827
6 1 1pz 63.274955 3.057202
14.627049 3.384484
4.450122 2.947426
1.527580 1.711827
7 1 1px 0.529351 0.643606
7 1 1py 0.529351 0.643606
7 1 1pz 0.529351 0.643606
8 1 1px 0.174784 0.161090
8 1 1py 0.174784 0.161090
8 1 1pz 0.174784 0.161090
9 1 1dx2 2.314000 7.145709
9 1 1dxy 2.314000 12.376731
9 1 1dxz 2.314000 12.376731
9 1 1dy2 2.314000 7.145709
9 1 1dyz 2.314000 12.376731
9 1 1dz2 2.314000 7.145709
10 1 1dx2 0.645000 0.764080
10 1 1dxy 0.645000 1.323426
10 1 1dxz 0.645000 1.323426
10 1 1dy2 0.645000 0.764080
10 1 1dyz 0.645000 1.323426
10 1 1dz2 0.645000 0.764080
11 1 1fx3 1.428000 3.281655
11 1 1fx2y 1.428000 7.338004
11 1 1fx2z 1.428000 7.338004
11 1 1fxy2 1.428000 7.338004
11 1 1fxyz 1.428000 12.709795
11 1 1fxz2 1.428000 7.338004
11 1 1fy3 1.428000 3.281655
11 1 1fy2z 1.428000 7.338004
11 1 1fyz2 1.428000 7.338004
11 1 1fz3 1.428000 3.281655
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set Ahlrichs-def2-TZVP_soft
Number of orbital shell sets: 11
Number of orbital shells: 11
Number of primitive Cartesian functions: 9
Number of Cartesian basis functions: 36
Number of spherical basis functions: 31
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 1s
3 1 1s 1.170311 0.801929
4 1 1s 0.464747 0.401165
5 1 1s 0.185045 0.201080
6 1 1px 1.527580 1.711827
6 1 1py 1.527580 1.711827
6 1 1pz 1.527580 1.711827
7 1 1px 0.529351 0.643606
7 1 1py 0.529351 0.643606
7 1 1pz 0.529351 0.643606
8 1 1px 0.174784 0.161090
8 1 1py 0.174784 0.161090
8 1 1pz 0.174784 0.161090
9 1 1dx2 2.314000 7.145709
9 1 1dxy 2.314000 12.376731
9 1 1dxz 2.314000 12.376731
9 1 1dy2 2.314000 7.145709
9 1 1dyz 2.314000 12.376731
9 1 1dz2 2.314000 7.145709
10 1 1dx2 0.645000 0.764080
10 1 1dxy 0.645000 1.323426
10 1 1dxz 0.645000 1.323426
10 1 1dy2 0.645000 0.764080
10 1 1dyz 0.645000 1.323426
10 1 1dz2 0.645000 0.764080
11 1 1fx3 1.428000 3.281655
11 1 1fx2y 1.428000 7.338004
11 1 1fx2z 1.428000 7.338004
11 1 1fxy2 1.428000 7.338004
11 1 1fxyz 1.428000 12.709795
11 1 1fxz2 1.428000 7.338004
11 1 1fy3 1.428000 3.281655
11 1 1fy2z 1.428000 7.338004
11 1 1fyz2 1.428000 7.338004
11 1 1fz3 1.428000 3.281655
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 8.154466
Electronic configuration (s p d ...): 4 4 0
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 3
- Shell sets: 37
- Shells: 37
- Primitive Cartesian functions: 76
- Cartesian basis functions: 124
- Spherical basis functions: 107
Maximum angular momentum of the orbital basis functions: 3
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 Ti 22 0.000000 0.386143 0.000000 22.0000 47.8670
2 2 O 8 1.368338 -0.530946 0.000000 8.0000 15.9994
3 2 O 8 -1.368338 -0.530948 0.000000 8.0000 15.9994
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 1800
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 280.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -72 71 Points: 144
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -72 71 Points: 144
PW_GRID| Volume element (a.u.^3) 0.2260E-02 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 331776.0 331776 331776
PW_GRID| G-Rays 2304.0 2304 2304
PW_GRID| Real Space Points 331776.0 331776 331776
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 140.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -54 53 Points: 108
PW_GRID| Bounds 2 -54 53 Points: 108
PW_GRID| Bounds 3 -54 53 Points: 108
PW_GRID| Volume element (a.u.^3) 0.5357E-02 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 139968.0 140076 139860
PW_GRID| G-Rays 1296.0 1297 1295
PW_GRID| Real Space Points 139968.0 139968 139968
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 46.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 24000.0 24060 23940
PW_GRID| G-Rays 400.0 401 399
PW_GRID| Real Space Points 24000.0 25200 21600
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 15.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -18 17 Points: 36
PW_GRID| Bounds 2 -18 17 Points: 36
PW_GRID| Bounds 3 -18 17 Points: 36
PW_GRID| Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5184.0 5220 5148
PW_GRID| G-Rays 144.0 145 143
PW_GRID| Real Space Points 5184.0 5184 5184
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -10 9 Points: 20
PW_GRID| Bounds 2 -10 9 Points: 20
PW_GRID| Bounds 3 -10 9 Points: 20
PW_GRID| Volume element (a.u.^3) 0.8435 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 888.9 900 880
PW_GRID| G-Rays 44.4 45 44
PW_GRID| Real Space Points 888.9 1200 800
POISSON| Solver Martyna-Tuckerman (MT)
POISSON| MT| Alpha 7.000
POISSON| MT| Relative cutoff 2.0
POISSON| Periodicity NONE
*** WARNING in pw_env_methods.F:742 :: The selected periodicities in the ***
*** sections &CELL and &POISSON do not match ***
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -54 53 Points: 108
RS_GRID| Bounds 2 -54 53 Points: 108
RS_GRID| Bounds 3 -54 53 Points: 108
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -30 29 Points: 60
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -18 17 Points: 36
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -18 17 Points: 36
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -10 9 Points: 20
RS_GRID| Bounds 2 -10 9 Points: 20
RS_GRID| Bounds 3 -10 9 Points: 20
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
*** WARNING in hfx_types.F:2087 :: Periodic Hartree Fock calculation ***
*** requested without use of a truncated or shortrange potential. This ***
*** may lead to unphysical total energies. Use a truncated potential to ***
*** avoid possible problems. ***
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.1900000000
HFX_INFO| Interaction Potential: COULOMB
HFX_INFO| EPS_SCHWARZ: 1.0E-12
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-10
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 1
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: 0
HFX_INFO| Number of periodic cells considered: 1
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Number of electrons: 38
Number of occupied orbitals: 19
Number of molecular orbitals: 19
Number of orbital functions: 107
Number of independent orbital functions: 107
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Ti
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 22.00
Total number of electrons 22.00
Multiplicity not specified
S 2.00 2.00 2.00 2.00
P 6.00 6.00
D 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.57104 -845.177786760870
2 2.15440 -845.846121025725
3 0.871339E-01 -847.225115464683
4 0.617582E-01 -847.226575178985
5 0.201528E-02 -847.228865675978
6 0.180707E-03 -847.228870865046
7 0.200466E-05 -847.228870882785
8 0.607150E-06 -847.228870882784
Energy components [Hartree] Total Energy :: -847.228870882784
Band Energy :: -504.980259012537
Kinetic Energy :: 847.497858509029
Potential Energy :: -1694.726729391813
Virial (-V/T) :: 1.999682609669
Core Energy :: -1162.509887602598
XC Energy :: -39.832975661071
Coulomb Energy :: 355.113992380885
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -177.266066 -4823.654975
2 0 2.000 -19.466828 -529.719340
3 0 2.000 -2.259568 -61.485959
4 0 2.000 -0.167146 -4.548275
1 1 6.000 -16.296269 -443.444040
2 1 6.000 -1.423895 -38.746151
1 2 2.000 -0.170029 -4.626714
Total Electron Density at R=0: 6937.036409
Guess for atomic kind: O
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 8.00
Total number of electrons 8.00
Multiplicity not specified
S 2.00 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.795742 -74.377749916480
2 0.901947 -74.365502725646
3 0.456232E-01 -74.464806449153
4 0.153629E-02 -74.465137831621
5 0.109933E-03 -74.465138092698
6 0.915377E-06 -74.465138094272
Energy components [Hartree] Total Energy :: -74.465138094272
Band Energy :: -40.579515057988
Kinetic Energy :: 74.110924532828
Potential Energy :: -148.576062627100
Virial (-V/T) :: 2.004779505365
Core Energy :: -103.050838543159
XC Energy :: -7.772673502055
Coulomb Energy :: 36.358373950941
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -18.754036 -510.323259
2 0 2.000 -0.867175 -23.597024
1 1 4.000 -0.334274 -9.096048
Total Electron Density at R=0: 298.855387
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
38 38.006 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 448
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 427572543
HFX_MEM_INFO| Number of sph. ERI's calculated: 34565338
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 34565338
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 144
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.84
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 1
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 464
1 OT CG 0.15E+00 6.4 0.49165486 -949.8833483877 -9.50E+02
2 OT LS 0.18E+00 0.3 -992.3894485915
3 OT CG 0.18E+00 0.5 0.12647286 -991.7575658699 -4.19E+01
4 OT LS 0.18E+00 0.3 -993.2564448702
5 OT CG 0.18E+00 0.5 0.09304847 -993.2563893092 -1.50E+00
6 OT LS 0.14E+00 0.3 -994.4246363939
7 OT CG 0.14E+00 0.5 0.03575185 -994.5037850640 -1.25E+00
8 OT LS 0.47E+00 0.3 -994.8164799730
9 OT CG 0.47E+00 0.5 0.04374023 -995.1053131391 -6.02E-01
10 OT LS 0.36E+00 0.3 -995.7329495586
11 OT CG 0.36E+00 0.5 0.03142527 -995.8089738925 -7.04E-01
12 OT LS 0.23E+00 0.3 -995.9760184878
13 OT CG 0.23E+00 0.5 0.01758257 -996.0397294952 -2.31E-01
14 OT LS 0.42E+00 0.3 -996.1461374304
15 OT CG 0.42E+00 0.5 0.01823102 -996.1722895548 -1.33E-01
16 OT LS 0.40E+00 0.3 -996.3061903166
17 OT CG 0.40E+00 0.5 0.01824098 -996.3063694704 -1.34E-01
18 OT LS 0.34E+00 0.3 -996.4184083375
19 OT CG 0.34E+00 0.5 0.01317587 -996.4229596473 -1.17E-01
20 OT LS 0.44E+00 0.3 -996.4956162607
21 OT CG 0.44E+00 0.5 0.01344802 -996.4997528472 -7.68E-02
22 OT LS 0.32E+00 0.3 -996.5509209114
23 OT CG 0.32E+00 0.5 0.01024058 -996.5586903968 -5.89E-02
24 OT LS 0.46E+00 0.3 -996.6035295084
25 OT CG 0.46E+00 0.5 0.00953483 -996.6084393882 -4.97E-02
26 OT LS 0.54E+00 0.3 -996.6577245882
27 OT CG 0.54E+00 0.5 0.01058759 -996.6583791150 -4.99E-02
28 OT LS 0.38E+00 0.3 -996.6939181162
29 OT CG 0.38E+00 0.5 0.00948767 -996.7001757466 -4.18E-02
30 OT LS 0.51E+00 0.3 -996.7441458956
31 OT CG 0.51E+00 0.5 0.00955706 -996.7470588304 -4.69E-02
32 OT LS 0.44E+00 0.3 -996.7868273548
33 OT CG 0.44E+00 0.5 0.00886769 -996.7882105857 -4.12E-02
34 OT LS 0.44E+00 0.3 -996.8230665006
35 OT CG 0.44E+00 0.5 0.00785609 -996.8230827034 -3.49E-02
36 OT LS 0.41E+00 0.3 -996.8494055019
37 OT CG 0.41E+00 0.5 0.00796630 -996.8495957642 -2.65E-02
38 OT LS 0.35E+00 0.3 -996.8708894994
39 OT CG 0.35E+00 0.5 0.00619942 -996.8714955446 -2.19E-02
40 OT LS 0.48E+00 0.3 -996.8891240442
41 OT CG 0.48E+00 0.5 0.00512601 -996.8906365645 -1.91E-02
42 OT LS 0.47E+00 0.3 -996.9030627417
43 OT CG 0.47E+00 0.5 0.00455535 -996.9030748870 -1.24E-02
44 OT LS 0.34E+00 0.3 -996.9090161546
45 OT CG 0.34E+00 0.5 0.00352870 -996.9101424328 -7.07E-03
46 OT LS 0.51E+00 0.3 -996.9158168363
47 OT CG 0.51E+00 0.5 0.00339392 -996.9165607580 -6.42E-03
48 OT LS 0.45E+00 0.3 -996.9217213559
49 OT CG 0.45E+00 0.5 0.00309821 -996.9218199411 -5.26E-03
50 OT LS 0.43E+00 0.3 -996.9260113175
51 OT CG 0.43E+00 0.5 0.00290759 -996.9260166033 -4.20E-03
52 OT LS 0.35E+00 0.3 -996.9288689854
53 OT CG 0.35E+00 0.5 0.00246354 -996.9290164079 -3.00E-03
54 OT LS 0.38E+00 0.3 -996.9313780152
55 OT CG 0.38E+00 0.5 0.00195657 -996.9313938744 -2.38E-03
56 OT LS 0.47E+00 0.3 -996.9331378236
57 OT CG 0.47E+00 0.5 0.00166349 -996.9331930064 -1.80E-03
58 OT LS 0.39E+00 0.3 -996.9342607748
59 OT CG 0.39E+00 0.5 0.00146147 -996.9342985525 -1.11E-03
60 OT LS 0.44E+00 0.3 -996.9352483391
61 OT CG 0.44E+00 0.5 0.00125311 -996.9352607518 -9.62E-04
62 OT LS 0.45E+00 0.3 -996.9359855873
63 OT CG 0.45E+00 0.5 0.00096947 -996.9359860890 -7.25E-04
64 OT LS 0.43E+00 0.3 -996.9363961512
65 OT CG 0.43E+00 0.5 0.00083288 -996.9363975318 -4.11E-04
66 OT LS 0.35E+00 0.3 -996.9366278776
67 OT CG 0.35E+00 0.5 0.00070461 -996.9366419066 -2.44E-04
68 OT LS 0.42E+00 0.3 -996.9368487201
69 OT CG 0.42E+00 0.5 0.00064786 -996.9368556035 -2.14E-04
70 OT LS 0.42E+00 0.3 -996.9370324934
71 OT CG 0.42E+00 0.5 0.00061497 -996.9370325543 -1.77E-04
72 OT LS 0.42E+00 0.3 -996.9371946019
73 OT CG 0.42E+00 0.5 0.00055928 -996.9371946318 -1.62E-04
74 OT LS 0.51E+00 0.3 -996.9373522138
75 OT CG 0.51E+00 0.5 0.00057012 -996.9373572976 -1.63E-04
76 OT LS 0.38E+00 0.3 -996.9374684170
77 OT CG 0.38E+00 0.5 0.00044889 -996.9374831867 -1.26E-04
78 OT LS 0.51E+00 0.3 -996.9375804498
79 OT CG 0.51E+00 0.5 0.00038109 -996.9375866491 -1.03E-04
80 OT LS 0.45E+00 0.3 -996.9376524190
81 OT CG 0.45E+00 0.5 0.00032992 -996.9376533267 -6.67E-05
82 OT LS 0.40E+00 0.3 -996.9376973532
83 OT CG 0.40E+00 0.5 0.00028744 -996.9376980041 -4.47E-05
84 OT LS 0.45E+00 0.3 -996.9377351752
85 OT CG 0.45E+00 0.5 0.00027949 -996.9377355251 -3.75E-05
86 OT LS 0.41E+00 0.3 -996.9377677498
87 OT CG 0.41E+00 0.5 0.00026388 -996.9377680232 -3.25E-05
88 OT LS 0.41E+00 0.3 -996.9377971729
89 OT CG 0.41E+00 0.5 0.00024748 -996.9377971741 -2.92E-05
90 OT LS 0.48E+00 0.3 -996.9378265586
91 OT CG 0.48E+00 0.5 0.00023781 -996.9378271932 -3.00E-05
92 OT LS 0.39E+00 0.3 -996.9378486913
93 OT CG 0.39E+00 0.5 0.00021288 -996.9378498228 -2.26E-05
94 OT LS 0.43E+00 0.3 -996.9378696806
95 OT CG 0.43E+00 0.5 0.00017217 -996.9378698571 -2.00E-05
96 OT LS 0.52E+00 0.3 -996.9378851917
97 OT CG 0.52E+00 0.5 0.00016354 -996.9378856521 -1.58E-05
98 OT LS 0.43E+00 0.3 -996.9378968320
99 OT CG 0.43E+00 0.5 0.00014537 -996.9378973770 -1.17E-05
100 OT LS 0.43E+00 0.3 -996.9379065835
101 OT CG 0.43E+00 0.5 0.00012399 -996.9379065839 -9.21E-06
102 OT LS 0.42E+00 0.3 -996.9379130638
103 OT CG 0.42E+00 0.5 0.00011077 -996.9379130706 -6.49E-06
104 OT LS 0.40E+00 0.3 -996.9379180977
105 OT CG 0.40E+00 0.5 0.00009800 -996.9379181020 -5.03E-06
106 OT LS 0.40E+00 0.3 -996.9379219640
107 OT CG 0.40E+00 0.5 0.00009319 -996.9379219654 -3.86E-06
108 OT LS 0.41E+00 0.3 -996.9379255603
109 OT CG 0.41E+00 0.5 0.00008407 -996.9379255634 -3.60E-06
110 OT LS 0.49E+00 0.3 -996.9379290056
111 OT CG 0.49E+00 0.5 0.00007762 -996.9379291155 -3.55E-06
112 OT LS 0.55E+00 0.3 -996.9379324268
113 OT CG 0.55E+00 0.5 0.00008149 -996.9379324558 -3.34E-06
114 OT LS 0.41E+00 0.3 -996.9379348990
115 OT CG 0.41E+00 0.5 0.00007602 -996.9379352096 -2.75E-06
116 OT LS 0.43E+00 0.3 -996.9379377538
117 OT CG 0.43E+00 0.5 0.00005869 -996.9379377635 -2.55E-06
118 OT LS 0.57E+00 0.3 -996.9379396530
119 OT CG 0.57E+00 0.5 0.00005419 -996.9379397700 -2.01E-06
120 OT LS 0.39E+00 0.3 -996.9379406483
121 OT CG 0.39E+00 0.5 0.00004712 -996.9379409209 -1.15E-06
122 OT LS 0.37E+00 0.3 -996.9379417555
123 OT CG 0.37E+00 0.5 0.00004287 -996.9379417569 -8.36E-07
124 OT LS 0.44E+00 0.3 -996.9379425549
125 OT CG 0.44E+00 0.5 0.00004088 -996.9379425744 -8.18E-07
126 OT LS 0.43E+00 0.3 -996.9379432970
127 OT CG 0.43E+00 0.5 0.00003615 -996.9379432978 -7.23E-07
128 OT LS 0.47E+00 0.3 -996.9379439189
129 OT CG 0.47E+00 0.5 0.00003516 -996.9379439255 -6.28E-07
130 OT LS 0.42E+00 0.3 -996.9379444479
131 OT CG 0.42E+00 0.5 0.00003266 -996.9379444555 -5.30E-07
132 OT LS 0.48E+00 0.3 -996.9379449682
133 OT CG 0.48E+00 0.5 0.00002925 -996.9379449763 -5.21E-07
134 OT LS 0.55E+00 0.3 -996.9379454439
135 OT CG 0.55E+00 0.5 0.00002755 -996.9379454505 -4.74E-07
136 OT LS 0.44E+00 0.3 -996.9379457712
137 OT CG 0.44E+00 0.5 0.00002565 -996.9379457905 -3.40E-07
138 OT LS 0.36E+00 0.3 -996.9379460235
139 OT CG 0.36E+00 0.5 0.00002156 -996.9379460342 -2.44E-07
140 OT LS 0.55E+00 0.3 -996.9379462653
141 OT CG 0.55E+00 0.5 0.00002246 -996.9379462958 -2.62E-07
142 OT LS 0.37E+00 0.3 -996.9379464374
143 OT CG 0.37E+00 0.5 0.00002201 -996.9379464848 -1.89E-07
144 OT LS 0.44E+00 0.3 -996.9379466959
145 OT CG 0.44E+00 0.5 0.00001933 -996.9379467017 -2.17E-07
146 OT LS 0.53E+00 0.3 -996.9379468985
147 OT CG 0.53E+00 0.5 0.00001941 -996.9379469047 -2.03E-07
148 OT LS 0.45E+00 0.3 -996.9379470736
149 OT CG 0.45E+00 0.5 0.00001809 -996.9379470790 -1.74E-07
150 OT LS 0.48E+00 0.3 -996.9379472379
151 OT CG 0.48E+00 0.5 0.00001708 -996.9379472383 -1.59E-07
152 OT LS 0.46E+00 0.3 -996.9379473738
153 OT CG 0.46E+00 0.5 0.00001671 -996.9379473740 -1.36E-07
154 OT LS 0.45E+00 0.3 -996.9379475030
155 OT CG 0.45E+00 0.5 0.00001520 -996.9379475030 -1.29E-07
156 OT LS 0.51E+00 0.3 -996.9379476225
157 OT CG 0.51E+00 0.5 0.00001298 -996.9379476242 -1.21E-07
158 OT LS 0.39E+00 0.3 -996.9379476849
159 OT CG 0.39E+00 0.5 0.00001260 -996.9379476915 -6.72E-08
160 OT LS 0.36E+00 0.3 -996.9379477500
161 OT CG 0.36E+00 0.5 0.00001117 -996.9379477503 -5.88E-08
162 OT LS 0.49E+00 0.3 -996.9379478085
163 OT CG 0.49E+00 0.5 0.00000959 -996.9379478127 -6.24E-08
164 OT LS 0.48E+00 0.3 -996.9379478575
165 OT CG 0.48E+00 0.5 0.00000997 -996.9379478576 -4.49E-08
166 OT LS 0.42E+00 0.3 -996.9379478997
167 OT CG 0.42E+00 0.5 0.00000895 -996.9379479004 -4.29E-08
168 OT LS 0.53E+00 0.3 -996.9379479421
169 OT CG 0.53E+00 0.5 0.00000898 -996.9379479440 -4.36E-08
170 OT LS 0.49E+00 0.3 -996.9379479840
171 OT CG 0.49E+00 0.5 0.00000878 -996.9379479843 -4.03E-08
172 OT LS 0.43E+00 0.3 -996.9379480179
173 OT CG 0.43E+00 0.5 0.00000761 -996.9379480185 -3.42E-08
174 OT LS 0.42E+00 0.3 -996.9379480435
175 OT CG 0.42E+00 0.5 0.00000698 -996.9379480435 -2.50E-08
176 OT LS 0.38E+00 0.3 -996.9379480620
177 OT CG 0.38E+00 0.5 0.00000616 -996.9379480623 -1.88E-08
178 OT LS 0.42E+00 0.3 -996.9379480785
179 OT CG 0.42E+00 0.5 0.00000587 -996.9379480786 -1.64E-08
180 OT LS 0.44E+00 0.3 -996.9379480941
181 OT CG 0.44E+00 0.5 0.00000567 -996.9379480941 -1.55E-08
182 OT LS 0.45E+00 0.3 -996.9379481088
183 OT CG 0.45E+00 0.5 0.00000524 -996.9379481088 -1.47E-08
184 OT LS 0.57E+00 0.3 -996.9379481241
185 OT CG 0.57E+00 0.5 0.00000503 -996.9379481249 -1.60E-08
186 OT LS 0.45E+00 0.3 -996.9379481358
187 OT CG 0.45E+00 0.5 0.00000488 -996.9379481365 -1.17E-08
188 OT LS 0.47E+00 0.3 -996.9379481480
189 OT CG 0.47E+00 0.5 0.00000447 -996.9379481480 -1.15E-08
190 OT LS 0.51E+00 0.3 -996.9379481584
191 OT CG 0.51E+00 0.5 0.00000464 -996.9379481584 -1.04E-08
192 OT LS 0.42E+00 0.3 -996.9379481673
193 OT CG 0.42E+00 0.5 0.00000468 -996.9379481677 -9.30E-09
194 OT LS 0.48E+00 0.3 -996.9379481784
195 OT CG 0.48E+00 0.5 0.00000457 -996.9379481786 -1.08E-08
196 OT LS 0.44E+00 0.3 -996.9379481879
197 OT CG 0.44E+00 0.5 0.00000461 -996.9379481880 -9.45E-09
198 OT LS 0.37E+00 0.3 -996.9379481959
199 OT CG 0.37E+00 0.5 0.00000383 -996.9379481962 -8.14E-09
200 OT LS 0.48E+00 0.3 -996.9379482030
201 OT CG 0.48E+00 0.5 0.00000340 -996.9379482034 -7.23E-09
202 OT LS 0.48E+00 0.3 -996.9379482091
203 OT CG 0.48E+00 0.5 0.00000304 -996.9379482091 -5.75E-09
204 OT LS 0.47E+00 0.3 -996.9379482136
205 OT CG 0.47E+00 0.5 0.00000270 -996.9379482136 -4.47E-09
206 OT LS 0.46E+00 0.3 -996.9379482171
207 OT CG 0.46E+00 0.5 0.00000250 -996.9379482171 -3.45E-09
208 OT LS 0.38E+00 0.3 -996.9379482194
209 OT CG 0.38E+00 0.5 0.00000230 -996.9379482196 -2.49E-09
210 OT LS 0.46E+00 0.3 -996.9379482221
211 OT CG 0.46E+00 0.5 0.00000211 -996.9379482222 -2.63E-09
212 OT LS 0.42E+00 0.3 -996.9379482242
213 OT CG 0.42E+00 0.5 0.00000209 -996.9379482242 -2.00E-09
214 OT LS 0.38E+00 0.3 -996.9379482259
215 OT CG 0.38E+00 0.5 0.00000183 -996.9379482259 -1.74E-09
216 OT LS 0.49E+00 0.3 -996.9379482276
217 OT CG 0.49E+00 0.5 0.00000153 -996.9379482278 -1.83E-09
218 OT LS 0.45E+00 0.3 -996.9379482289
219 OT CG 0.45E+00 0.5 0.00000144 -996.9379482289 -1.17E-09
220 OT LS 0.41E+00 0.3 -996.9379482299
221 OT CG 0.41E+00 0.5 0.00000130 -996.9379482298 -8.93E-10
222 OT LS 0.44E+00 0.3 -996.9379482306
223 OT CG 0.44E+00 0.5 0.00000106 -996.9379482306 -7.91E-10
224 OT LS 0.38E+00 0.3 -996.9379482311
225 OT CG 0.38E+00 0.5 0.00000090 -996.9379482311 -4.48E-10
*** SCF run converged in 225 steps ***
Electronic density on regular grids: -24.4260686187 13.5739313813
Core density on regular grids: 38.0000000000 0.0000000000
Hard and soft densities (Lebedev): -55.9787910518 -42.4048592285
Total Rho_soft + Rho1_hard - Rho1_soft -38.0000004420
Total charge density (r-space): -0.0000004420
Total Rho_soft + Rho0_soft (g-space): -0.0000005447
Overlap energy of the core charge distribution: 0.00000000076183
Self energy of the core charge distribution: -505.11992260983453
Core Hamiltonian energy: -521.92675181271557
Hartree energy: 91.33520156330187
Exchange-correlation energy: -10.33385654161391
Hartree-Fock Exchange energy: -10.88998841490616
Dispersion energy: -0.00047657666012
GAPW| Exc from hard and soft atomic rho1: -34.92200932982283
GAPW| local Eh = 1 center integrals: -5.08014450957288
Total energy: -996.93794823106236
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ti 1 20.912756 1.087244
2 O 2 8.543622 -0.543622
3 O 2 8.543622 -0.543622
# Total charge 38.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ti 1 22.000 22.580 -0.580
2 O 2 8.000 7.710 0.290
3 O 2 8.000 7.710 0.290
Total Charge 0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
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** ## ## ## ## ## ## ## ## **
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KERNEL| FULL
FUNCTIONAL| HYB_GGA_XC_CAM_B3LYP:
FUNCTIONAL| [1] T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393,
FUNCTIONAL| 51 (2004), doi: 10.1016/j.cplett.2004.06.011
FUNCTIONAL| Optional external parameters:
FUNCTIONAL| * Fraction of Hartree-Fock exchange
FUNCTIONAL| * Fraction of short-range exact exchange
FUNCTIONAL| * Range separation parameter
FUNCTIONAL| * Fraction of LYP correlation
FUNCTIONAL| {scale=1.000, spin-unpolarized}
KERNEL| Exact Exchange
KERNEL| Spin symmetry of excitations Singlet
TDDFPT| Number of states calculated 1
TDDFPT| Number of Davidson iterations 250
TDDFPT| Davidson iteration convergence 0.367E-07
TDDFPT| Max. number of Krylov space vectors 5000
TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total
TDDFPT| 1 107 19 88 107
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 19 20 3.11574
Number of active states: 1672
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 2.1903575 -9.2538E-01
1 0.4 3.4007E-02 0
State Exc. energy (eV) Convergence (eV)
1 2.1070577 -8.3300E-02
2 0.4 3.0612E-03 0
State Exc. energy (eV) Convergence (eV)
1 2.0865950 -2.0463E-02
3 0.4 7.5199E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0836433 -2.9517E-03
4 0.4 1.0847E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0832144 -4.2886E-04
5 0.4 1.5760E-05 0
State Exc. energy (eV) Convergence (eV)
1 2.0831913 -2.3193E-05
6 0.4 8.5231E-07 0
State Exc. energy (eV) Convergence (eV)
1 2.0831907 -5.9735E-07
7 0.4 2.1952E-08 1
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 2.0831907 6.7974E-15
8 0.4 2.4980E-16 1
-------------------------------------------------------------------------------
- TDDFPT run converged in 8 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 2.08319 9.7656E-02 -1.1936E-04 -5.4969E-06 4.86729E-04
TDDFPT : CheckSum = 0.765559E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 2.08319 eV
19 20 0.988521
19 22 0.126141
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 2.08319 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99453 Sum Eigv: 0.99453
-------------------------------------------------------------------------------
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 4542300936
HFX_MEM_INFO| Number of sph. DERIV's calculated: 392007516
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 392007516
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -996.937948231389441
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -996.9379482314
Used time = 119.137
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Number of electrons: 38
Number of occupied orbitals: 19
Number of molecular orbitals: 19
Number of orbital functions: 107
Number of independent orbital functions: 107
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 540
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 427758887
HFX_MEM_INFO| Number of sph. ERI's calculated: 34571586
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 34571586
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 144
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.84
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 1
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 540
1 OT CG 0.15E+00 1.8 0.00045774 -996.9379085948 -9.97E+02
2 OT LS 0.24E+00 0.3 -996.9379523641
3 OT CG 0.24E+00 0.5 0.00039882 -996.9379592317 -5.06E-05
4 OT LS 0.53E-01 0.3 -996.9378646423
5 OT CG 0.53E-01 0.5 0.00006937 -996.9379677818 -8.55E-06
6 OT LS 0.15E+00 0.3 -996.9379682116
7 OT CG 0.15E+00 0.5 0.00001837 -996.9379685318 -7.50E-07
8 OT LS 0.21E+00 0.3 -996.9379685975
9 OT CG 0.21E+00 0.5 0.00000725 -996.9379686012 -6.94E-08
10 OT LS 0.13E+00 0.3 -996.9379686056
11 OT CG 0.13E+00 0.5 0.00000484 -996.9379686079 -6.70E-09
12 OT LS 0.67E-01 0.3 -996.9379686081
13 OT CG 0.67E-01 0.5 0.00000166 -996.9379686097 -1.79E-09
14 OT LS 0.27E+00 0.3 -996.9379686105
15 OT CG 0.27E+00 0.5 0.00000174 -996.9379686120 -2.31E-09
16 OT LS 0.11E+01 0.3 -996.9379686173
17 OT CG 0.11E+01 0.5 0.00001093 -996.9379686208 -8.87E-09
18 OT LS 0.89E-01 0.3 -996.9379673127
19 OT CG 0.89E-01 0.5 0.00000663 -996.9379686321 -1.13E-08
20 OT LS 0.12E+00 0.3 -996.9379686371
21 OT CG 0.12E+00 0.5 0.00000354 -996.9379686372 -5.11E-09
22 OT LS 0.19E+00 0.3 -996.9379686387
23 OT CG 0.19E+00 0.5 0.00000616 -996.9379686378 -5.49E-10
24 OT LS 0.54E-01 0.3 -996.9379686263
25 OT CG 0.54E-01 0.5 0.00000217 -996.9379686401 -2.30E-09
26 OT LS 0.22E+00 0.3 -996.9379686410
27 OT CG 0.22E+00 0.5 0.00000237 -996.9379686425 -2.37E-09
28 OT LS 0.86E+00 0.3 -996.9379686443
29 OT CG 0.86E+00 0.5 0.00002110 -996.9379686107 3.18E-08
30 OT LS 0.76E-01 0.3 -996.9379649396
31 OT CG 0.76E-01 0.5 0.00001087 -996.9379686456 -3.49E-08
32 OT LS 0.15E+00 0.3 -996.9379686591
33 OT CG 0.15E+00 0.5 0.00000469 -996.9379686622 -1.66E-08
34 OT LS 0.65E-01 0.3 -996.9379686615
35 OT CG 0.65E-01 0.5 0.00000286 -996.9379686636 -1.38E-09
36 OT LS 0.26E+00 0.3 -996.9379686647
37 OT CG 0.26E+00 0.5 0.00000393 -996.9379686647 -1.15E-09
38 OT LS 0.85E-01 0.3 -996.9379686603
39 OT CG 0.85E-01 0.5 0.00000206 -996.9379686665 -1.80E-09
40 OT LS 0.34E+00 0.3 -996.9379686684
41 OT CG 0.34E+00 0.5 0.00000502 -996.9379686706 -4.05E-09
42 OT LS 0.96E-01 0.3 -996.9379686571
43 OT CG 0.96E-01 0.5 0.00000305 -996.9379686735 -2.97E-09
44 OT LS 0.22E+00 0.3 -996.9379686748
45 OT CG 0.22E+00 0.5 0.00000766 -996.9379686723 1.22E-09
46 OT LS 0.55E-01 0.3 -996.9379686450
47 OT CG 0.55E-01 0.5 0.00000301 -996.9379686759 -3.55E-09
48 OT LS 0.19E+00 0.3 -996.9379686767
49 OT CG 0.19E+00 0.5 0.00000300 -996.9379686763 -4.54E-10
50 OT LS 0.10E+00 0.3 -996.9379686765
51 OT CG 0.10E+00 0.5 0.00000201 -996.9379686774 -1.10E-09
52 OT LS 0.40E+00 0.3 -996.9379686789
53 OT CG 0.40E+00 0.5 0.00001014 -996.9379686757 1.77E-09
54 OT LS 0.60E-01 0.3 -996.9379684770
55 OT CG 0.60E-01 0.5 0.00000451 -996.9379686823 -6.69E-09
56 OT LS 0.24E+00 0.3 -996.9379686845
57 OT CG 0.24E+00 0.5 0.00000825 -996.9379686806 1.75E-09
58 OT LS 0.71E-01 0.3 -996.9379686576
59 OT CG 0.71E-01 0.5 0.00000431 -996.9379686861 -5.51E-09
60 OT LS 0.28E+00 0.3 -996.9379686885
61 OT CG 0.28E+00 0.5 0.00001208 -996.9379686803 5.85E-09
62 OT LS 0.63E-01 0.3 -996.9379685727
63 OT CG 0.63E-01 0.5 0.00000559 -996.9379686899 -9.63E-09
64 OT LS 0.12E+00 0.3 -996.9379686928
65 OT CG 0.12E+00 0.5 0.00000265 -996.9379686927 -2.86E-09
66 OT LS 0.15E+00 0.3 -996.9379686937
67 OT CG 0.15E+00 0.5 0.00000417 -996.9379686936 -8.06E-10
68 OT LS 0.54E-01 0.3 -996.9379686918
69 OT CG 0.54E-01 0.5 0.00000111 -996.9379686949 -1.35E-09
70 OT LS 0.22E+00 0.3 -996.9379686951
71 OT CG 0.22E+00 0.5 0.00000433 -996.9379686948 5.54E-11
72 OT LS 0.45E-01 0.3 -996.9379686833
73 OT CG 0.45E-01 0.5 0.00000027 -996.9379686959 -1.01E-09
*** SCF run converged in 73 steps ***
Electronic density on regular grids: -24.4262666462 13.5737333538
Core density on regular grids: 38.0000000000 0.0000000000
Hard and soft densities (Lebedev): -55.9436542025 -42.3699204040
Total Rho_soft + Rho1_hard - Rho1_soft -38.0000004446
Total charge density (r-space): -0.0000004446
Total Rho_soft + Rho0_soft (g-space): -0.0000005504
Overlap energy of the core charge distribution: 0.00000000074933
Self energy of the core charge distribution: -505.11992260983453
Core Hamiltonian energy: -521.92900917239240
Hartree energy: 91.33714528416961
Exchange-correlation energy: -10.33336962194642
Hartree-Fock Exchange energy: -10.88970031382732
Dispersion energy: -0.00047452791926
GAPW| Exc from hard and soft atomic rho1: -34.92177508394001
GAPW| local Eh = 1 center integrals: -5.08086265091521
Total energy: -996.93796869585628
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ti 1 20.915715 1.084285
2 O 2 8.542143 -0.542143
3 O 2 8.542141 -0.542141
# Total charge 38.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ti 1 22.000 22.580 -0.580
2 O 2 8.000 7.710 0.290
3 O 2 8.000 7.710 0.290
Total Charge 0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
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** **
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KERNEL| FULL
FUNCTIONAL| HYB_GGA_XC_CAM_B3LYP:
FUNCTIONAL| [1] T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393,
FUNCTIONAL| 51 (2004), doi: 10.1016/j.cplett.2004.06.011
FUNCTIONAL| Optional external parameters:
FUNCTIONAL| * Fraction of Hartree-Fock exchange
FUNCTIONAL| * Fraction of short-range exact exchange
FUNCTIONAL| * Range separation parameter
FUNCTIONAL| * Fraction of LYP correlation
FUNCTIONAL| {scale=1.000, spin-unpolarized}
KERNEL| Exact Exchange
KERNEL| Spin symmetry of excitations Singlet
TDDFPT| Number of states calculated 1
TDDFPT| Number of Davidson iterations 250
TDDFPT| Davidson iteration convergence 0.367E-07
TDDFPT| Max. number of Krylov space vectors 5000
TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total
TDDFPT| 1 107 19 88 107
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 19 20 3.10819
Number of active states: 1672
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 2.1804367 -9.2776E-01
1 0.4 3.4094E-02 0
State Exc. energy (eV) Convergence (eV)
1 2.1000308 -8.0406E-02
2 0.4 2.9549E-03 0
State Exc. energy (eV) Convergence (eV)
1 2.0796017 -2.0429E-02
3 0.4 7.5076E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0766679 -2.9338E-03
4 0.4 1.0781E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0762520 -4.1594E-04
5 0.4 1.5285E-05 0
State Exc. energy (eV) Convergence (eV)
1 2.0762298 -2.2161E-05
6 0.4 8.1441E-07 0
State Exc. energy (eV) Convergence (eV)
1 2.0762291 -6.5940E-07
7 0.4 2.4232E-08 1
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 2.0762291 -4.1540E-15
8 0.4 1.5266E-16 1
-------------------------------------------------------------------------------
- TDDFPT run converged in 8 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 2.07623 1.0152E-01 -1.1768E-04 -1.6777E-06 5.24276E-04
TDDFPT : CheckSum = 0.763000E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 2.07623 eV
19 20 0.988636
19 22 0.126058
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 2.07623 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99473 Sum Eigv: 0.99473
-------------------------------------------------------------------------------
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 4544674176
HFX_MEM_INFO| Number of sph. DERIV's calculated: 392455800
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 392455800
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -996.937968696354801
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -996.9379686964
Real energy change = -0.0000204650
Predicted change in energy = -0.0000209815
Scaling factor = 0.0000000000
Step size = 0.0113812531
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 55.450
Convergence check :
Max. step size = 0.0113812531
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0066387019
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0005984501
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0003202229
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 583
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Number of electrons: 38
Number of occupied orbitals: 19
Number of molecular orbitals: 19
Number of orbital functions: 107
Number of independent orbital functions: 107
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 582
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 427784347
HFX_MEM_INFO| Number of sph. ERI's calculated: 34571670
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 34571670
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 144
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.84
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 1
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 582
1 OT CG 0.15E+00 1.8 0.00046687 -996.9379078972 -9.97E+02
2 OT LS 0.21E+00 0.3 -996.9379511608
3 OT CG 0.21E+00 0.5 0.00046158 -996.9379555580 -4.77E-05
4 OT LS 0.58E-01 0.3 -996.9378757408
5 OT CG 0.58E-01 0.5 0.00007098 -996.9379682064 -1.26E-05
6 OT LS 0.15E+00 0.3 -996.9379686888
7 OT CG 0.15E+00 0.5 0.00001916 -996.9379689915 -7.85E-07
8 OT LS 0.19E+00 0.3 -996.9379690601
9 OT CG 0.19E+00 0.5 0.00000711 -996.9379690635 -7.20E-08
10 OT LS 0.13E+00 0.3 -996.9379690683
11 OT CG 0.13E+00 0.5 0.00000509 -996.9379690699 -6.45E-09
12 OT LS 0.64E-01 0.3 -996.9379690701
13 OT CG 0.64E-01 0.5 0.00000129 -996.9379690717 -1.74E-09
14 OT LS 0.26E+00 0.3 -996.9379690720
15 OT CG 0.26E+00 0.5 0.00000072 -996.9379690727 -9.81E-10
*** SCF run converged in 15 steps ***
Electronic density on regular grids: -24.4261854148 13.5738145852
Core density on regular grids: 38.0000000000 0.0000000000
Hard and soft densities (Lebedev): -55.9696819839 -42.3958669557
Total Rho_soft + Rho1_hard - Rho1_soft -38.0000004430
Total charge density (r-space): -0.0000004430
Total Rho_soft + Rho0_soft (g-space): -0.0000005491
Overlap energy of the core charge distribution: 0.00000000075711
Self energy of the core charge distribution: -505.11992260983453
Core Hamiltonian energy: -521.92730979148769
Hartree energy: 91.33562794168814
Exchange-correlation energy: -10.33365822171266
Hartree-Fock Exchange energy: -10.88980224884823
Dispersion energy: -0.00047441995923
GAPW| Exc from hard and soft atomic rho1: -34.92184818348611
GAPW| local Eh = 1 center integrals: -5.08058153977432
Total energy: -996.93796907265744
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ti 1 20.915827 1.084173
2 O 2 8.542079 -0.542079
3 O 2 8.542094 -0.542094
# Total charge 38.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ti 1 22.000 22.581 -0.581
2 O 2 8.000 7.709 0.291
3 O 2 8.000 7.709 0.291
Total Charge 0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| HYB_GGA_XC_CAM_B3LYP:
FUNCTIONAL| [1] T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393,
FUNCTIONAL| 51 (2004), doi: 10.1016/j.cplett.2004.06.011
FUNCTIONAL| Optional external parameters:
FUNCTIONAL| * Fraction of Hartree-Fock exchange
FUNCTIONAL| * Fraction of short-range exact exchange
FUNCTIONAL| * Range separation parameter
FUNCTIONAL| * Fraction of LYP correlation
FUNCTIONAL| {scale=1.000, spin-unpolarized}
KERNEL| Exact Exchange
KERNEL| Spin symmetry of excitations Singlet
TDDFPT| Number of states calculated 1
TDDFPT| Number of Davidson iterations 250
TDDFPT| Davidson iteration convergence 0.367E-07
TDDFPT| Max. number of Krylov space vectors 5000
TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total
TDDFPT| 1 107 19 88 107
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 19 20 3.10891
Number of active states: 1672
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 2.1814043 -9.2751E-01
1 0.4 3.4085E-02 0
State Exc. energy (eV) Convergence (eV)
1 2.1009255 -8.0479E-02
2 0.4 2.9575E-03 0
State Exc. energy (eV) Convergence (eV)
1 2.0804739 -2.0452E-02
3 0.4 7.5159E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0775428 -2.9310E-03
4 0.4 1.0771E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0771272 -4.1563E-04
5 0.4 1.5274E-05 0
State Exc. energy (eV) Convergence (eV)
1 2.0771059 -2.1278E-05
6 0.4 7.8197E-07 0
State Exc. energy (eV) Convergence (eV)
1 2.0771046 -1.2978E-06
7 0.4 4.7694E-08 0
State Exc. energy (eV) Convergence (eV)
1 2.0771042 -4.8449E-07
8 0.4 1.7805E-08 1
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 2.0771042 -1.1329E-15
9 0.4 4.1633E-17 1
-------------------------------------------------------------------------------
- TDDFPT run converged in 9 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 2.07710 1.0150E-01 -1.9449E-06 -3.0964E-06 5.24218E-04
TDDFPT : CheckSum = 0.763322E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 2.07710 eV
19 20 0.988635
19 22 0.126053
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 2.07710 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99474 Sum Eigv: 0.99474
-------------------------------------------------------------------------------
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 4545237336
HFX_MEM_INFO| Number of sph. DERIV's calculated: 392499348
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 392499348
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -996.937969071876068
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -996.9379690719
Real energy change = -0.0000003755
Predicted change in energy = -0.0000003474
Scaling factor = 0.0000000000
Step size = 0.0004537440
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 33.830
Convergence check :
Max. step size = 0.0004537440
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0002570429
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0001926024
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0001140615
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 584
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
Number of electrons: 38
Number of occupied orbitals: 19
Number of molecular orbitals: 19
Number of orbital functions: 107
Number of independent orbital functions: 107
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 583
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 427784347
HFX_MEM_INFO| Number of sph. ERI's calculated: 34571670
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 34571670
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 144
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.84
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 1
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 583
1 OT CG 0.15E+00 1.8 0.00023729 -996.9379531939 -9.97E+02
2 OT LS 0.22E+00 0.3 -996.9379645633
3 OT CG 0.22E+00 0.5 0.00022592 -996.9379658907 -1.27E-05
4 OT LS 0.57E-01 0.3 -996.9379439014
5 OT CG 0.57E-01 0.5 0.00003992 -996.9379688210 -2.93E-06
6 OT LS 0.14E+00 0.3 -996.9379689677
7 OT CG 0.14E+00 0.5 0.00001115 -996.9379690496 -2.29E-07
8 OT LS 0.17E+00 0.3 -996.9379690709
9 OT CG 0.17E+00 0.5 0.00000801 -996.9379690712 -2.16E-08
10 OT LS 0.71E-01 0.3 -996.9379690664
11 OT CG 0.71E-01 0.5 0.00000287 -996.9379690753 -4.08E-09
12 OT LS 0.28E+00 0.3 -996.9379690764
13 OT CG 0.28E+00 0.5 0.00000323 -996.9379690762 -8.99E-10
14 OT LS 0.11E+00 0.3 -996.9379690746
15 OT CG 0.11E+00 0.5 0.00000178 -996.9379690776 -1.40E-09
16 OT LS 0.31E-01 0.3 -996.9379690770
17 OT CG 0.31E-01 0.5 0.00000093 -996.9379690776 1.93E-12
*** SCF run converged in 17 steps ***
Electronic density on regular grids: -24.4261838084 13.5738161916
Core density on regular grids: 38.0000000000 0.0000000000
Hard and soft densities (Lebedev): -55.9696851149 -42.3958684802
Total Rho_soft + Rho1_hard - Rho1_soft -38.0000004430
Total charge density (r-space): -0.0000004430
Total Rho_soft + Rho0_soft (g-space): -0.0000005492
Overlap energy of the core charge distribution: 0.00000000075711
Self energy of the core charge distribution: -505.11992260983453
Core Hamiltonian energy: -521.92732625184078
Hartree energy: 91.33565292530794
Exchange-correlation energy: -10.33365327037692
Hartree-Fock Exchange energy: -10.88980134027926
Dispersion energy: -0.00047441995923
GAPW| Exc from hard and soft atomic rho1: -34.92184888192955
GAPW| local Eh = 1 center integrals: -5.08059522940755
Total energy: -996.93796907756280
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ti 1 20.915804 1.084196
2 O 2 8.542100 -0.542100
3 O 2 8.542096 -0.542096
# Total charge 38.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ti 1 22.000 22.581 -0.581
2 O 2 8.000 7.709 0.291
3 O 2 8.000 7.709 0.291
Total Charge 0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| HYB_GGA_XC_CAM_B3LYP:
FUNCTIONAL| [1] T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393,
FUNCTIONAL| 51 (2004), doi: 10.1016/j.cplett.2004.06.011
FUNCTIONAL| Optional external parameters:
FUNCTIONAL| * Fraction of Hartree-Fock exchange
FUNCTIONAL| * Fraction of short-range exact exchange
FUNCTIONAL| * Range separation parameter
FUNCTIONAL| * Fraction of LYP correlation
FUNCTIONAL| {scale=1.000, spin-unpolarized}
KERNEL| Exact Exchange
KERNEL| Spin symmetry of excitations Singlet
TDDFPT| Number of states calculated 1
TDDFPT| Number of Davidson iterations 250
TDDFPT| Davidson iteration convergence 0.367E-07
TDDFPT| Max. number of Krylov space vectors 5000
TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total
TDDFPT| 1 107 19 88 107
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 19 20 3.10892
Number of active states: 1672
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 2.1814149 -9.2750E-01
1 0.4 3.4085E-02 0
State Exc. energy (eV) Convergence (eV)
1 2.1009321 -8.0483E-02
2 0.4 2.9577E-03 0
State Exc. energy (eV) Convergence (eV)
1 2.0804787 -2.0453E-02
3 0.4 7.5165E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0775474 -2.9313E-03
4 0.4 1.0772E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0771318 -4.1559E-04
5 0.4 1.5273E-05 0
State Exc. energy (eV) Convergence (eV)
1 2.0771112 -2.0603E-05
6 0.4 7.5715E-07 0
State Exc. energy (eV) Convergence (eV)
1 2.0771091 -2.0651E-06
7 0.4 7.5892E-08 0
State Exc. energy (eV) Convergence (eV)
1 2.0771086 -4.9278E-07
8 0.4 1.8109E-08 1
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 2.0771086 1.5105E-15
9 0.4 5.5511E-17 1
-------------------------------------------------------------------------------
- TDDFPT run converged in 9 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 2.07711 1.0150E-01 -6.7334E-07 -3.0686E-06 5.24218E-04
TDDFPT : CheckSum = 0.763323E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 2.07711 eV
19 20 0.988634
19 22 0.126062
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 2.07711 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99474 Sum Eigv: 0.99474
-------------------------------------------------------------------------------
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -996.937969077562798
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 45 x 24 x 45 777600 0.0% 100.0% 0.0%
flops 31 x 24 x 45 1071360 0.0% 100.0% 0.0%
flops 45 x 24 x 31 1071360 0.0% 100.0% 0.0%
flops 31 x 24 x 31 1476096 0.0% 100.0% 0.0%
flops 45 x 32 x 45 2073600 0.0% 100.0% 0.0%
flops 45 x 32 x 31 2856960 0.0% 100.0% 0.0%
flops 31 x 32 x 45 2856960 0.0% 100.0% 0.0%
flops 31 x 32 x 31 3936256 0.0% 100.0% 0.0%
flops 31 x 45 x 19 21469050 0.0% 100.0% 0.0%
flops 45 x 31 x 19 21469050 0.0% 100.0% 0.0%
flops 19 x 19 x 19 21921364 0.0% 100.0% 0.0%
flops 19 x 19 x 45 27129150 0.0% 100.0% 0.0%
flops 45 x 45 x 19 31164750 0.0% 100.0% 0.0%
flops 19 x 19 x 31 37377940 0.0% 100.0% 0.0%
flops 45 x 19 x 19 37850850 0.0% 100.0% 0.0%
flops 31 x 31 x 19 44369370 0.0% 100.0% 0.0%
flops 31 x 19 x 19 52150060 0.0% 100.0% 0.0%
flops 45 x 19 x 45 84260250 0.0% 100.0% 0.0%
flops 45 x 19 x 31 116091900 0.0% 100.0% 0.0%
flops 31 x 19 x 45 116091900 0.0% 100.0% 0.0%
flops 31 x 19 x 31 159948840 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 787.414666E+06 0.0% 100.0% 0.0%
flops max/rank 358.261484E+06 0.0% 100.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 20099 0.0% 100.0% 0.0%
number of processed stacks 20099 0.0% 100.0% 0.0%
average stack size 0.0 1.0 0.0
marketing flops 845.472960E+06
-------------------------------------------------------------------------------
# multiplications 5110
max memory usage/rank 612.118528E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 183960
MPI messages size (bytes):
total size 382.629056E+06
min size 0.000000E+00
max size 16.200000E+03
average size 2.079958E+03
MPI breakdown and total messages size (bytes):
size <= 128 126800 0
128 < size <= 8192 46082 247909136
8192 < size <= 32768 11078 134719920
32768 < size <= 131072 0 0
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 22 12.
MP_Allreduce 25821 8.
MP_Alltoall 23575 1500.
MP_ISend 61304 1492.
MP_IRecv 61304 878.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
2 collocate ortho CPU 172608 19.37%
3 collocate ortho CPU 116808 13.11%
1 collocate ortho CPU 107136 12.02%
2 integrate ortho CPU 94128 10.56%
0 collocate ortho CPU 81096 9.10%
4 collocate ortho CPU 73284 8.22%
3 integrate ortho CPU 64506 7.24%
1 integrate ortho CPU 58542 6.57%
0 integrate ortho CPU 43818 4.92%
4 integrate ortho CPU 40539 4.55%
5 collocate ortho CPU 20832 2.34%
5 integrate ortho CPU 11847 1.33%
6 collocate ortho CPU 2232 0.25%
6 integrate ortho CPU 1374 0.15%
2 collocate general CPU 1113 0.12%
2 integrate general CPU 1092 0.12%
7 integrate ortho CPU 18 0.00%
0 collocate general CPU 12 0.00%
0 integrate general CPU 12 0.00%
3 integrate general CPU 9 0.00%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 585
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 101883 cutoff [a.u.] 140.00
count for grid 2: 10396 cutoff [a.u.] 46.67
count for grid 3: 5804 cutoff [a.u.] 15.56
count for grid 4: 3100 cutoff [a.u.] 5.19
total gridlevel count : 121183
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 5
MP_Bcast 9526 340473.
MP_Allreduce 22544 3427.
MP_Sync 2327
MP_Alltoall 5185 6195356.
MP_SendRecv 15000 496237.
MP_ISendRecv 16048 353173.
MP_Wait 16088
MP_comm_split 286
MP_IRecv 40 10.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 2024.1 (Development Version), the CP2K developers group (2024).
CP2K is freely available from https://www.cp2k.org/ .
Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro;
Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
VandeVondele,Joost; Krack,Matthias; Hutter,Juerg.
The Journal of Chemical Physics, 152 (19), (2020).
CP2K: An electronic structure and molecular dynamics software package -
Quickstep: Efficient and accurate electronic structure calculations.
https://doi.org/10.1063/5.0007045
Lehtola, S; Steigemann, C; Oliveira, MJT; Marques, MAL.
SoftwareX, 7, 1-5 (2018).
Recent developments in libxc - A comprehensive library of functionals
for density functional theory.
https://doi.org/10.1016/j.softx.2017.11.002
Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan;
Najibi, Asim; Grimme, Stefan. , 19 (48), (2017).
A look at the density functional theory zoo with the advanced GMTKN55 database
for general main group thermochemistry, kinetics and noncovalent interactions.
https://doi.org/10.1039/C7CP04913G
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for
Linear Scaling Density Functional Theory.
https://doi.org/10.1002/9781118670712.ch8
Heinecke, A; Henry, G; Hutchinson, M; Pabst, H.
Proceedings of Intl. Supercomputing Conference, 981-991 (2016).
LIBXSMM: Accelerating Small Matrix Multiplications
by Runtime Code Generation.
https://doi.org/10.1109/SC.2016.83
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://doi.org/10.1002/wcms.1159
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
Heinecke, A; Bungartz, H; Lederer, H.
Journal of Physics: Condensed Matter, 26 (21), (2014).
The ELPA library: scalable parallel eigenvalue solutions for
electronic structure
theory and computational science.
https://doi.org/10.1088/0953-8984/26/21/213201
Marques, MAL; Oliveira, MJT; Burnus, T.
COMPUTER PHYSICS COMMUNICATIONS, 183 (10), 2272-2281 (2012).
LIBXC: A library of exchange and correlation functionals for density
functional theory.
https://doi.org/10.1016/j.cpc.2012.05.007
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
https://doi.org/10.1002/jcc.21759
Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
https://doi.org/10.1063/1.3382344
Guidon, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009).
Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
Gaussian Basis Sets.
https://doi.org/10.1021/ct900494g
Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008).
Ab initio molecular dynamics using hybrid density functionals.
https://doi.org/10.1063/1.2931945
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://doi.org/10.1063/1.2770708
Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M.
PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007).
Efficient and accurate Car-Parrinello-like approach to
Born-Oppenheimer molecular dynamics.
https://doi.org/10.1103/PhysRevLett.98.066401
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://doi.org/10.1109/JPROC.2004.840301
Iannuzzi, M; Chassaing, T; Wallman, T; Hutter, J.
CHIMIA, 59 (7-8), 499-503 (2005).
Ground and excited state density functional calculations with the
Gaussian and augmented-plane-wave method.
https://doi.org/10.2533/000942905777676164
Kolafa, J.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004).
Time-reversible always stable predictor-corrector method for
molecular dynamics of polarizable molecules.
https://doi.org/10.1002/jcc.10385
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
https://doi.org/10.1063/1.1543154
Martin,Richard L..
The Journal of Chemical Physics, 118 (11), 4775-4777 (2003).
Natural transition orbitals.
https://doi.org/10.1063/1.1558471
Lippert, G; Hutter, J; Parrinello, M.
THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999).
The Gaussian and augmented-plane-wave density functional method for ab
initio molecular dynamics simulations.
https://doi.org/10.1007/s002140050523
Krack, M; Parrinello, M.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000).
All-electron ab-initio molecular dynamics.
https://doi.org/10.1039/b001167n
Martyna, GJ; Tuckerman, ME.
JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999).
A reciprocal space based method for treating long range interactions in
ab initio and force-field-based calculations in clusters.
https://doi.org/10.1063/1.477923
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.008 0.014 220.795 220.796
cp_geo_opt 1 2.0 0.000 0.000 220.286 220.288
geoopt_bfgs 1 3.0 0.001 0.001 220.286 220.288
cp_eval_at 4 4.0 0.000 0.000 220.232 220.234
qs_forces 3 5.0 0.000 0.000 208.380 208.381
rebuild_ks_matrix 333 9.9 0.001 0.001 185.894 186.012
qs_ks_build_kohn_sham_matrix 333 10.9 0.033 0.035 185.894 186.011
qs_energies 4 5.8 0.000 0.000 151.970 151.981
scf_env_do_scf 4 6.8 0.000 0.000 137.110 137.111
scf_env_do_scf_inner_loop 330 7.9 0.006 0.016 125.457 125.464
qs_ks_update_qs_env 334 8.9 0.001 0.002 117.730 117.842
hfx_ks_matrix 333 11.9 0.011 0.011 91.217 91.223
qs_ks_update_qs_env_forces 3 6.0 0.000 0.000 68.179 68.180
derivatives_four_center 3 10.0 0.002 0.003 66.892 66.893
derivatives_four_center_main 3 11.0 0.000 0.000 66.859 66.860
derivatives_four_center_bin 426 12.0 20.811 66.859 20.811 66.859
qs_vxc_create 333 11.9 0.003 0.003 56.639 56.642
mp_sum_lv 35 5.1 46.048 53.550 46.048 53.550
xc_rho_set_and_dset_create 337 13.9 0.248 0.260 49.913 50.286
xc_functional_eval 1071 14.5 0.003 0.004 39.131 40.346
libxc_lda_eval 1071 15.5 39.120 40.329 39.128 40.342
xc_vxc_pw_create 170 12.9 0.252 0.260 34.946 34.949
pw_transfer 6290 14.0 0.218 0.231 32.425 32.985
fft_wrap_pw1pw2 5185 15.1 0.030 0.031 31.792 32.353
fft_wrap_pw1pw2_140 3456 16.6 4.540 4.620 30.767 31.273
integrate_four_center 401 13.1 0.099 0.101 27.138 27.139
xc_exc_calc 163 13.0 0.146 0.146 21.689 21.690
fft3d_ps 5185 17.1 13.864 14.393 20.215 20.763
integrate_four_center_main 401 14.1 0.035 0.049 17.816 20.220
integrate_four_center_bin 56264 15.1 17.781 20.197 17.781 20.197
qs_rho_update_rho_low 372 9.3 0.003 0.003 18.420 18.427
xc_pw_derive 1725 14.9 0.009 0.009 17.743 18.292
calculate_rho_elec 372 10.3 0.338 0.339 17.928 17.934
prepare_gapw_den 371 12.0 0.005 0.006 16.175 16.248
density_rs2pw 372 11.3 0.012 0.012 14.395 15.924
qs_energies_properties 4 6.8 0.000 0.000 14.463 14.472
tddfpt 4 7.8 0.000 0.000 14.463 14.472
tddfpt_energies 4 8.8 0.000 0.000 14.315 14.316
tddfpt_davidson_solver 8 9.8 0.002 0.004 12.886 12.886
tddfpt_compute_Aop_evects 34 10.7 0.000 0.000 12.795 12.795
mp_sum_d 8530 13.9 9.919 12.339 9.919 12.339
init_scf_loop 4 7.8 0.000 0.000 11.646 11.646
transfer_rs2pw 1863 12.6 0.015 0.017 8.782 10.288
transfer_rs2pw_140 747 14.1 2.682 2.990 8.323 9.852
fhxc_kernel 34 11.7 0.001 0.001 9.831 9.832
xc_pw_divergence 204 14.0 0.003 0.004 8.186 8.720
calculate_vxc_atom 333 11.9 0.288 0.693 8.335 8.336
integrate_v_rspace 204 12.9 0.004 0.005 4.867 7.637
grid_collocate_task_list 372 11.3 3.048 7.500 3.048 7.500
calculate_rho_atom 742 13.0 3.871 7.381 3.871 7.381
mp_sendrecv_dv 14904 14.6 5.824 7.359 5.824 7.359
transfer_pw2rs 1187 14.3 0.008 0.008 6.567 7.352
gaVxcgb_GC 204 13.0 1.266 7.346 1.266 7.346
mp_sync 2327 15.0 4.599 7.114 4.599 7.114
transfer_pw2rs_140 575 14.7 2.792 2.958 6.230 7.061
integrate_vhg0_rspace 367 12.1 0.142 0.836 5.734 6.637
put_rho0_on_grid 371 13.0 0.348 0.389 6.429 6.503
sum_up_and_integrate 170 11.9 0.001 0.001 4.091 6.392
mp_waitall_1 220448 18.0 3.716 4.447 3.716 4.447
-------------------------------------------------------------------------------
The number of warnings for this run is : 2
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2025-01-04 19:32:40.009
***** ** *** *** ** PROGRAM RAN ON cpn-h23-36.core.ccr.buffalo.ed
** **** ****** PROGRAM RAN BY mreciopo
***** ** ** ** ** PROGRAM PROCESS ID 1699000
**** ** ******* ** PROGRAM STOPPED IN /projects/academic/alexeyak/miguelrec
io/TiO2/second_research/tests_scott/T
iO2_01/alpha
DBCSR| CPU Multiplication driver XSMM (U)
DBCSR| Multrec recursion limit 512 (U)
DBCSR| Multiplication stack size 1000 (D)
DBCSR| Maximum elements for images UNLIMITED (U)
DBCSR| Multiplicative factor virtual images 1 (U)
DBCSR| Use multiplication densification T (D)
DBCSR| Multiplication size stacks 3 (U)
DBCSR| Use memory pool for CPU allocation F (U)
DBCSR| Number of 3D layers SINGLE (U)
DBCSR| Use MPI memory allocation F (U)
DBCSR| Use RMA algorithm F (U)
DBCSR| Use Communication thread T (U)
DBCSR| Communication thread load 87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 9
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-01-04 19:47:04.837
***** ** *** *** ** PROGRAM STARTED ON cpn-q09-08-02.core.ccr.buffalo
** **** ****** PROGRAM STARTED BY mreciopo
***** ** ** ** ** PROGRAM PROCESS ID 4153971
**** ** ******* ** PROGRAM STARTED IN /projects/academic/alexeyak/miguelrec
io/TiO2/second_research/tests_scott/T
iO2_01/alpha
CP2K| version string: CP2K version 2024.1 (Development Version)
CP2K| source code revision number: git:aa911b9
CP2K| cp2kflags: omp libint fftw3 libxc libgrpp elpa parallel mpi_f08 scalapack
CP2K| cosma xsmm spglib mkl libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Jan 22 02:18:30 PM EST 2024
CP2K| Program compiled on srv-p22-13.cbls.ccr.buffalo.edu
CP2K| Program compiled for local
CP2K| Data directory path /projects/academic/cyberwksp21/SOFTWARE_NEW_ENV/cp
CP2K| Input file name es_diag_temp.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name EMSL_BASIS_SETS
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name __STD_INPUT__
GLOBAL| Method name CP2K
GLOBAL| Project name formaldehyde_excitation
GLOBAL| Run type GEO_OPT
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library COSMA
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 9
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name Intel(R) Xeon(R) Gold 6230 CPU @ 2.10GHz
GLOBAL| CPUID 1003
GLOBAL| Compiled for CPUID 0
*** HINT in environment.F:920 :: The compiler target flags (generic) used ***
*** to build this binary cannot exploit all extensions of this CPU model ***
*** (x86_avx512). Consider compiler target flags as part of FCFLAGS and ***
*** CFLAGS (ARCH file). ***
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 196624844 196624844 196624844 196624844
MEMORY| MemFree 137123316 137123316 137123316 137123316
MEMORY| Buffers 247788 247788 247788 247788
MEMORY| Cached 51628940 51628940 51628940 51628940
MEMORY| Slab 1441888 1441888 1441888 1441888
MEMORY| SReclaimable 1074936 1074936 1074936 1074936
MEMORY| MemLikelyFree 190074980 190074980 190074980 190074980
*** Fundamental physical constants (SI units) ***
*** Literature: B. J. Mohr and B. N. Taylor,
*** CODATA recommended values of the fundamental physical
*** constants: 2006, Web Version 5.1
*** http://physics.nist.gov/constants
Speed of light in vacuum [m/s] 2.99792458000000E+08
Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06
Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12
Planck constant (h) [J*s] 6.62606896000000E-34
Planck constant (h-bar) [J*s] 1.05457162825177E-34
Elementary charge [C] 1.60217648700000E-19
Electron mass [kg] 9.10938215000000E-31
Electron g factor [ ] -2.00231930436220E+00
Proton mass [kg] 1.67262163700000E-27
Fine-structure constant 7.29735253760000E-03
Rydberg constant [1/m] 1.09737315685270E+07
Avogadro constant [1/mol] 6.02214179000000E+23
Boltzmann constant [J/K] 1.38065040000000E-23
Atomic mass unit [kg] 1.66053878200000E-27
Bohr radius [m] 5.29177208590000E-11
*** Conversion factors ***
[u] -> [a.u.] 1.82288848426455E+03
[Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00
[a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01
[a.u.] -> [s] 2.41888432650478E-17
[a.u.] -> [fs] 2.41888432650478E-02
[a.u.] -> [J] 4.35974393937059E-18
[a.u.] -> [N] 8.23872205491840E-08
[a.u.] -> [K] 3.15774647902944E+05
[a.u.] -> [kJ/mol] 2.62549961709828E+03
[a.u.] -> [kcal/mol] 6.27509468713739E+02
[a.u.] -> [Pa] 2.94210107994716E+13
[a.u.] -> [bar] 2.94210107994716E+08
[a.u.] -> [atm] 2.90362800883016E+08
[a.u.] -> [eV] 2.72113838565563E+01
[a.u.] -> [Hz] 6.57968392072181E+15
[a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05
[a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03
CELL_TOP| Volume [angstrom^3]: 1000.000000
CELL_TOP| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000000
CELL_TOP| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000000
CELL_TOP| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 1000.000000
CELL| Vector a [angstrom]: 10.000 0.000 0.000 |a| = 10.000000
CELL| Vector b [angstrom]: 0.000 10.000 0.000 |b| = 10.000000
CELL| Vector c [angstrom]: 0.000 0.000 10.000 |c| = 10.000000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 1000.000000
CELL_REF| Vector a [angstrom 10.000 0.000 0.000 |a| = 10.000000
CELL_REF| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000000
CELL_REF| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| HYB_GGA_XC_CAM_B3LYP:
FUNCTIONAL| [1] T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393,
FUNCTIONAL| 51 (2004), doi: 10.1016/j.cplett.2004.06.011
FUNCTIONAL| Optional external parameters:
FUNCTIONAL| * Fraction of Hartree-Fock exchange
FUNCTIONAL| * Fraction of short-range exact exchange
FUNCTIONAL| * Range separation parameter
FUNCTIONAL| * Fraction of LYP correlation
FUNCTIONAL| {scale=1.000, spin-unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 30.24
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2610
vdW POTENTIAL| s8 Scaling Factor: 1.7030
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 140.0
QS| Multi grid cutoff [a.u.]: 1) grid level 140.0
QS| 2) grid level 46.7
QS| 3) grid level 15.6
QS| 4) grid level 5.2
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
QS| GAPW| One center basis from orbital basis primitives
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-12
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 6
QS| GAPW| max_l_rho0 : 2
ATOMIC KIND INFORMATION
1. Atomic kind: Ti Number of atoms: 1
Orbital Basis Set Ahlrichs-def2-TZVP
Number of orbital shell sets: 15
Number of orbital shells: 15
Number of primitive Cartesian functions: 36
Number of Cartesian basis functions: 52
Number of spherical basis functions: 45
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 211575.690250 1.727703
31714.945058 3.227116
7217.547654 5.527429
2042.939425 8.708427
665.128962 12.172832
238.749423 13.324236
92.508691 9.236174
36.403919 2.347601
2 1 1s 232.726246 -1.019819
71.791210 -1.989757
11.158535 2.369289
4.654814 1.223453
3 1 1s 6.803463 -1.121006
1.120108 0.907854
4 1 1s 0.480801 0.411514
5 1 1s 0.085157 0.112351
6 1 1s 0.032657 0.054752
7 1 1px 1063.147473 25.087859
251.565071 33.157283
80.408555 36.668884
29.768193 29.746482
11.736831 14.721959
4.714238 2.754721
7 1 1py 1063.147473 25.087859
251.565071 33.157283
80.408555 36.668884
29.768193 29.746482
11.736831 14.721959
4.714238 2.754721
7 1 1pz 1063.147473 25.087859
251.565071 33.157283
80.408555 36.668884
29.768193 29.746482
11.736831 14.721959
4.714238 2.754721
8 1 1px 17.796804 -0.985742
2.427270 1.631570
0.968234 0.934203
8 1 1py 17.796804 -0.985742
2.427270 1.631570
0.968234 0.934203
8 1 1pz 17.796804 -0.985742
2.427270 1.631570
0.968234 0.934203
9 1 1px 0.370567 0.412120
9 1 1py 0.370567 0.412120
9 1 1pz 0.370567 0.412120
10 1 1px 0.101561 0.081724
10 1 1py 0.101561 0.081724
10 1 1pz 0.101561 0.081724
11 1 1dx2 37.713385 18.584256
10.692931 11.957656
3.672845 5.887513
1.358859 1.870515
11 1 1dxy 37.713385 32.188875
10.692931 20.711267
3.672845 10.197471
1.358859 3.239827
11 1 1dxz 37.713385 32.188875
10.692931 20.711267
3.672845 10.197471
1.358859 3.239827
11 1 1dy2 37.713385 18.584256
10.692931 11.957656
3.672845 5.887513
1.358859 1.870515
11 1 1dyz 37.713385 32.188875
10.692931 20.711267
3.672845 10.197471
1.358859 3.239827
11 1 1dz2 37.713385 18.584256
10.692931 11.957656
3.672845 5.887513
1.358859 1.870515
12 1 1dx2 0.492133 0.475942
12 1 1dxy 0.492133 0.824355
12 1 1dxz 0.492133 0.824355
12 1 1dy2 0.492133 0.475942
12 1 1dyz 0.492133 0.824355
12 1 1dz2 0.492133 0.475942
13 1 1dx2 0.163305 0.069049
13 1 1dxy 0.163305 0.119597
13 1 1dxz 0.163305 0.119597
13 1 1dy2 0.163305 0.069049
13 1 1dyz 0.163305 0.119597
13 1 1dz2 0.163305 0.069049
14 1 1dx2 0.054000 0.009956
14 1 1dxy 0.054000 0.017245
14 1 1dxz 0.054000 0.017245
14 1 1dy2 0.054000 0.009956
14 1 1dyz 0.054000 0.017245
14 1 1dz2 0.054000 0.009956
15 1 1fx3 0.562000 0.402588
15 1 1fx2y 0.562000 0.900215
15 1 1fx2z 0.562000 0.900215
15 1 1fxy2 0.562000 0.900215
15 1 1fxyz 0.562000 1.559218
15 1 1fxz2 0.562000 0.900215
15 1 1fy3 0.562000 0.402588
15 1 1fy2z 0.562000 0.900215
15 1 1fyz2 0.562000 0.900215
15 1 1fz3 0.562000 0.402588
Atomic covalent radius [Angstrom]: 1.320
Atomic van der Waals radius [Angstrom]: 1.760
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set Ahlrichs-def2-TZVP_soft
Number of orbital shell sets: 15
Number of orbital shells: 15
Number of primitive Cartesian functions: 14
Number of Cartesian basis functions: 52
Number of spherical basis functions: 45
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 1s
3 1 1s 1.120108 0.907854
4 1 1s 0.480801 0.411514
5 1 1s 0.085157 0.112351
6 1 1s 0.032657 0.054752
7 1 1px
7 1 1py
7 1 1pz
8 1 1px 2.427270 1.631570
0.968234 0.934203
8 1 1py 2.427270 1.631570
0.968234 0.934203
8 1 1pz 2.427270 1.631570
0.968234 0.934203
9 1 1px 0.370567 0.412120
9 1 1py 0.370567 0.412120
9 1 1pz 0.370567 0.412120
10 1 1px 0.101561 0.081724
10 1 1py 0.101561 0.081724
10 1 1pz 0.101561 0.081724
11 1 1dx2 3.672845 5.887513
1.358859 1.870515
11 1 1dxy 3.672845 10.197471
1.358859 3.239827
11 1 1dxz 3.672845 10.197471
1.358859 3.239827
11 1 1dy2 3.672845 5.887513
1.358859 1.870515
11 1 1dyz 3.672845 10.197471
1.358859 3.239827
11 1 1dz2 3.672845 5.887513
1.358859 1.870515
12 1 1dx2 0.492133 0.475942
12 1 1dxy 0.492133 0.824355
12 1 1dxz 0.492133 0.824355
12 1 1dy2 0.492133 0.475942
12 1 1dyz 0.492133 0.824355
12 1 1dz2 0.492133 0.475942
13 1 1dx2 0.163305 0.069049
13 1 1dxy 0.163305 0.119597
13 1 1dxz 0.163305 0.119597
13 1 1dy2 0.163305 0.069049
13 1 1dyz 0.163305 0.119597
13 1 1dz2 0.163305 0.069049
14 1 1dx2 0.054000 0.009956
14 1 1dxy 0.054000 0.017245
14 1 1dxz 0.054000 0.017245
14 1 1dy2 0.054000 0.009956
14 1 1dyz 0.054000 0.017245
14 1 1dz2 0.054000 0.009956
15 1 1fx3 0.562000 0.402588
15 1 1fx2y 0.562000 0.900215
15 1 1fx2z 0.562000 0.900215
15 1 1fxy2 0.562000 0.900215
15 1 1fxyz 0.562000 1.559218
15 1 1fxz2 0.562000 0.900215
15 1 1fy3 0.562000 0.402588
15 1 1fy2z 0.562000 0.900215
15 1 1fyz2 0.562000 0.900215
15 1 1fz3 0.562000 0.402588
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 3.462604
Electronic configuration (s p d ...): 8 12 2
2. Atomic kind: O Number of atoms: 2
Orbital Basis Set Ahlrichs-def2-TZVP
Number of orbital shell sets: 11
Number of orbital shells: 11
Number of primitive Cartesian functions: 20
Number of Cartesian basis functions: 36
Number of spherical basis functions: 31
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 27032.382631 0.859858
4052.387139 1.605531
922.327227 2.745878
261.240710 4.298767
85.354641 5.879766
31.035035 6.316398
2 1 1s 12.260861 2.981215
4.998708 0.941956
3 1 1s 1.170311 0.801929
4 1 1s 0.464747 0.401165
5 1 1s 0.185045 0.201080
6 1 1px 63.274955 3.057202
14.627049 3.384484
4.450122 2.947426
1.527580 1.711827
6 1 1py 63.274955 3.057202
14.627049 3.384484
4.450122 2.947426
1.527580 1.711827
6 1 1pz 63.274955 3.057202
14.627049 3.384484
4.450122 2.947426
1.527580 1.711827
7 1 1px 0.529351 0.643606
7 1 1py 0.529351 0.643606
7 1 1pz 0.529351 0.643606
8 1 1px 0.174784 0.161090
8 1 1py 0.174784 0.161090
8 1 1pz 0.174784 0.161090
9 1 1dx2 2.314000 7.145709
9 1 1dxy 2.314000 12.376731
9 1 1dxz 2.314000 12.376731
9 1 1dy2 2.314000 7.145709
9 1 1dyz 2.314000 12.376731
9 1 1dz2 2.314000 7.145709
10 1 1dx2 0.645000 0.764080
10 1 1dxy 0.645000 1.323426
10 1 1dxz 0.645000 1.323426
10 1 1dy2 0.645000 0.764080
10 1 1dyz 0.645000 1.323426
10 1 1dz2 0.645000 0.764080
11 1 1fx3 1.428000 3.281655
11 1 1fx2y 1.428000 7.338004
11 1 1fx2z 1.428000 7.338004
11 1 1fxy2 1.428000 7.338004
11 1 1fxyz 1.428000 12.709795
11 1 1fxz2 1.428000 7.338004
11 1 1fy3 1.428000 3.281655
11 1 1fy2z 1.428000 7.338004
11 1 1fyz2 1.428000 7.338004
11 1 1fz3 1.428000 3.281655
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set Ahlrichs-def2-TZVP_soft
Number of orbital shell sets: 11
Number of orbital shells: 11
Number of primitive Cartesian functions: 9
Number of Cartesian basis functions: 36
Number of spherical basis functions: 31
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 1s
3 1 1s 1.170311 0.801929
4 1 1s 0.464747 0.401165
5 1 1s 0.185045 0.201080
6 1 1px 1.527580 1.711827
6 1 1py 1.527580 1.711827
6 1 1pz 1.527580 1.711827
7 1 1px 0.529351 0.643606
7 1 1py 0.529351 0.643606
7 1 1pz 0.529351 0.643606
8 1 1px 0.174784 0.161090
8 1 1py 0.174784 0.161090
8 1 1pz 0.174784 0.161090
9 1 1dx2 2.314000 7.145709
9 1 1dxy 2.314000 12.376731
9 1 1dxz 2.314000 12.376731
9 1 1dy2 2.314000 7.145709
9 1 1dyz 2.314000 12.376731
9 1 1dz2 2.314000 7.145709
10 1 1dx2 0.645000 0.764080
10 1 1dxy 0.645000 1.323426
10 1 1dxz 0.645000 1.323426
10 1 1dy2 0.645000 0.764080
10 1 1dyz 0.645000 1.323426
10 1 1dz2 0.645000 0.764080
11 1 1fx3 1.428000 3.281655
11 1 1fx2y 1.428000 7.338004
11 1 1fx2z 1.428000 7.338004
11 1 1fxy2 1.428000 7.338004
11 1 1fxyz 1.428000 12.709795
11 1 1fxz2 1.428000 7.338004
11 1 1fy3 1.428000 3.281655
11 1 1fy2z 1.428000 7.338004
11 1 1fyz2 1.428000 7.338004
11 1 1fz3 1.428000 3.281655
AE Potential information for ALL
Description: All-electron potential
Krack, Parrinello, PCCP 2, 2105 (2000)
Gaussian exponent of the core charge distribution: 8.154466
Electronic configuration (s p d ...): 4 4 0
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 3
- Shell sets: 37
- Shells: 37
- Primitive Cartesian functions: 76
- Cartesian basis functions: 124
- Spherical basis functions: 107
Maximum angular momentum of the orbital basis functions: 3
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 Ti 22 0.000000 0.386143 0.000000 22.0000 47.8670
2 2 O 8 1.368338 -0.530946 0.000000 8.0000 15.9994
3 2 O 8 -1.368338 -0.530948 0.000000 8.0000 15.9994
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 1800
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 280.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -72 71 Points: 144
PW_GRID| Bounds 2 -72 71 Points: 144
PW_GRID| Bounds 3 -72 71 Points: 144
PW_GRID| Volume element (a.u.^3) 0.2260E-02 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 331776.0 331776 331776
PW_GRID| G-Rays 2304.0 2304 2304
PW_GRID| Real Space Points 331776.0 331776 331776
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 140.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -54 53 Points: 108
PW_GRID| Bounds 2 -54 53 Points: 108
PW_GRID| Bounds 3 -54 53 Points: 108
PW_GRID| Volume element (a.u.^3) 0.5357E-02 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 139968.0 140076 139860
PW_GRID| G-Rays 1296.0 1297 1295
PW_GRID| Real Space Points 139968.0 139968 139968
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 46.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 24000.0 24060 23940
PW_GRID| G-Rays 400.0 401 399
PW_GRID| Real Space Points 24000.0 25200 21600
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 15.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -18 17 Points: 36
PW_GRID| Bounds 2 -18 17 Points: 36
PW_GRID| Bounds 3 -18 17 Points: 36
PW_GRID| Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 5184.0 5220 5148
PW_GRID| G-Rays 144.0 145 143
PW_GRID| Real Space Points 5184.0 5184 5184
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 9 processors
PW_GRID| Real space group dimensions 9 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -10 9 Points: 20
PW_GRID| Bounds 2 -10 9 Points: 20
PW_GRID| Bounds 3 -10 9 Points: 20
PW_GRID| Volume element (a.u.^3) 0.8435 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 888.9 900 880
PW_GRID| G-Rays 44.4 45 44
PW_GRID| Real Space Points 888.9 1200 800
POISSON| Solver Martyna-Tuckerman (MT)
POISSON| MT| Alpha 7.000
POISSON| MT| Relative cutoff 2.0
POISSON| Periodicity NONE
*** WARNING in pw_env_methods.F:742 :: The selected periodicities in the ***
*** sections &CELL and &POISSON do not match ***
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -54 53 Points: 108
RS_GRID| Bounds 2 -54 53 Points: 108
RS_GRID| Bounds 3 -54 53 Points: 108
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -30 29 Points: 60
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -18 17 Points: 36
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -18 17 Points: 36
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -10 9 Points: 20
RS_GRID| Bounds 2 -10 9 Points: 20
RS_GRID| Bounds 3 -10 9 Points: 20
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
*** WARNING in hfx_types.F:2087 :: Periodic Hartree Fock calculation ***
*** requested without use of a truncated or shortrange potential. This ***
*** may lead to unphysical total energies. Use a truncated potential to ***
*** avoid possible problems. ***
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.1900000000
HFX_INFO| Interaction Potential: COULOMB
HFX_INFO| EPS_SCHWARZ: 1.0E-12
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-10
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 1
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: 0
HFX_INFO| Number of periodic cells considered: 1
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Number of electrons: 38
Number of occupied orbitals: 19
Number of molecular orbitals: 19
Number of orbital functions: 107
Number of independent orbital functions: 107
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Ti
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 22.00
Total number of electrons 22.00
Multiplicity not specified
S 2.00 2.00 2.00 2.00
P 6.00 6.00
D 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 2.57104 -845.177786760870
2 2.15440 -845.846121025725
3 0.871339E-01 -847.225115464683
4 0.617582E-01 -847.226575178985
5 0.201528E-02 -847.228865675978
6 0.180707E-03 -847.228870865046
7 0.200466E-05 -847.228870882785
8 0.607150E-06 -847.228870882784
Energy components [Hartree] Total Energy :: -847.228870882784
Band Energy :: -504.980259012537
Kinetic Energy :: 847.497858509029
Potential Energy :: -1694.726729391813
Virial (-V/T) :: 1.999682609669
Core Energy :: -1162.509887602598
XC Energy :: -39.832975661071
Coulomb Energy :: 355.113992380885
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -177.266066 -4823.654975
2 0 2.000 -19.466828 -529.719340
3 0 2.000 -2.259568 -61.485959
4 0 2.000 -0.167146 -4.548275
1 1 6.000 -16.296269 -443.444040
2 1 6.000 -1.423895 -38.746151
1 2 2.000 -0.170029 -4.626714
Total Electron Density at R=0: 6937.036409
Guess for atomic kind: O
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 8.00
Total number of electrons 8.00
Multiplicity not specified
S 2.00 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.795742 -74.377749916480
2 0.901947 -74.365502725646
3 0.456232E-01 -74.464806449153
4 0.153629E-02 -74.465137831621
5 0.109933E-03 -74.465138092698
6 0.915377E-06 -74.465138094272
Energy components [Hartree] Total Energy :: -74.465138094272
Band Energy :: -40.579515057988
Kinetic Energy :: 74.110924532828
Potential Energy :: -148.576062627100
Virial (-V/T) :: 2.004779505365
Core Energy :: -103.050838543159
XC Energy :: -7.772673502055
Coulomb Energy :: 36.358373950941
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -18.754036 -510.323259
2 0 2.000 -0.867175 -23.597024
1 1 4.000 -0.334274 -9.096048
Total Electron Density at R=0: 298.855387
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
38 38.006 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 451
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 427572543
HFX_MEM_INFO| Number of sph. ERI's calculated: 34565338
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 34565338
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 144
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.84
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 1
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 467
1 OT CG 0.15E+00 7.5 0.49165486 -949.8833483877 -9.50E+02
2 OT LS 0.18E+00 0.4 -992.3894485915
3 OT CG 0.18E+00 0.6 0.12647286 -991.7575658699 -4.19E+01
4 OT LS 0.18E+00 0.4 -993.2564448702
5 OT CG 0.18E+00 0.6 0.09304847 -993.2563893092 -1.50E+00
6 OT LS 0.14E+00 0.3 -994.4246363939
7 OT CG 0.14E+00 0.6 0.03575185 -994.5037850640 -1.25E+00
8 OT LS 0.47E+00 0.3 -994.8164799730
9 OT CG 0.47E+00 0.5 0.04374023 -995.1053131391 -6.02E-01
10 OT LS 0.36E+00 0.3 -995.7329495586
11 OT CG 0.36E+00 0.5 0.03142527 -995.8089738925 -7.04E-01
12 OT LS 0.23E+00 0.3 -995.9760184878
13 OT CG 0.23E+00 0.6 0.01758257 -996.0397294952 -2.31E-01
14 OT LS 0.42E+00 0.3 -996.1461374304
15 OT CG 0.42E+00 0.6 0.01823102 -996.1722895548 -1.33E-01
16 OT LS 0.40E+00 0.3 -996.3061903166
17 OT CG 0.40E+00 0.6 0.01824098 -996.3063694704 -1.34E-01
18 OT LS 0.34E+00 0.3 -996.4184083375
19 OT CG 0.34E+00 0.6 0.01317587 -996.4229596473 -1.17E-01
20 OT LS 0.44E+00 0.3 -996.4956162607
21 OT CG 0.44E+00 0.5 0.01344802 -996.4997528472 -7.68E-02
22 OT LS 0.32E+00 0.3 -996.5509209114
23 OT CG 0.32E+00 0.5 0.01024058 -996.5586903968 -5.89E-02
24 OT LS 0.46E+00 0.3 -996.6035295084
25 OT CG 0.46E+00 0.6 0.00953483 -996.6084393882 -4.97E-02
26 OT LS 0.54E+00 0.4 -996.6577245882
27 OT CG 0.54E+00 0.6 0.01058759 -996.6583791150 -4.99E-02
28 OT LS 0.38E+00 0.3 -996.6939181162
29 OT CG 0.38E+00 0.6 0.00948767 -996.7001757466 -4.18E-02
30 OT LS 0.51E+00 0.3 -996.7441458956
31 OT CG 0.51E+00 0.6 0.00955706 -996.7470588304 -4.69E-02
32 OT LS 0.44E+00 0.3 -996.7868273548
33 OT CG 0.44E+00 0.5 0.00886769 -996.7882105857 -4.12E-02
34 OT LS 0.44E+00 0.3 -996.8230665006
35 OT CG 0.44E+00 0.6 0.00785609 -996.8230827034 -3.49E-02
36 OT LS 0.41E+00 0.3 -996.8494055019
37 OT CG 0.41E+00 0.5 0.00796630 -996.8495957642 -2.65E-02
38 OT LS 0.35E+00 0.3 -996.8708894994
39 OT CG 0.35E+00 0.5 0.00619942 -996.8714955446 -2.19E-02
40 OT LS 0.48E+00 0.3 -996.8891240442
41 OT CG 0.48E+00 0.6 0.00512601 -996.8906365645 -1.91E-02
42 OT LS 0.47E+00 0.3 -996.9030627417
43 OT CG 0.47E+00 0.6 0.00455535 -996.9030748870 -1.24E-02
44 OT LS 0.34E+00 0.3 -996.9090161546
45 OT CG 0.34E+00 0.5 0.00352870 -996.9101424328 -7.07E-03
46 OT LS 0.51E+00 0.3 -996.9158168363
47 OT CG 0.51E+00 0.5 0.00339392 -996.9165607580 -6.42E-03
48 OT LS 0.45E+00 0.3 -996.9217213559
49 OT CG 0.45E+00 0.6 0.00309821 -996.9218199411 -5.26E-03
50 OT LS 0.43E+00 0.3 -996.9260113175
51 OT CG 0.43E+00 0.6 0.00290759 -996.9260166033 -4.20E-03
52 OT LS 0.35E+00 0.3 -996.9288689854
53 OT CG 0.35E+00 0.5 0.00246354 -996.9290164079 -3.00E-03
54 OT LS 0.38E+00 0.3 -996.9313780152
55 OT CG 0.38E+00 0.5 0.00195657 -996.9313938744 -2.38E-03
56 OT LS 0.47E+00 0.3 -996.9331378236
57 OT CG 0.47E+00 0.6 0.00166349 -996.9331930064 -1.80E-03
58 OT LS 0.39E+00 0.3 -996.9342607748
59 OT CG 0.39E+00 0.5 0.00146147 -996.9342985525 -1.11E-03
60 OT LS 0.44E+00 0.3 -996.9352483391
61 OT CG 0.44E+00 0.5 0.00125311 -996.9352607518 -9.62E-04
62 OT LS 0.45E+00 0.3 -996.9359855873
63 OT CG 0.45E+00 0.5 0.00096947 -996.9359860890 -7.25E-04
64 OT LS 0.43E+00 0.3 -996.9363961512
65 OT CG 0.43E+00 0.5 0.00083288 -996.9363975318 -4.11E-04
66 OT LS 0.35E+00 0.3 -996.9366278776
67 OT CG 0.35E+00 0.5 0.00070461 -996.9366419066 -2.44E-04
68 OT LS 0.42E+00 0.3 -996.9368487201
69 OT CG 0.42E+00 0.5 0.00064786 -996.9368556035 -2.14E-04
70 OT LS 0.42E+00 0.3 -996.9370324934
71 OT CG 0.42E+00 0.5 0.00061497 -996.9370325543 -1.77E-04
72 OT LS 0.42E+00 0.3 -996.9371946019
73 OT CG 0.42E+00 0.5 0.00055928 -996.9371946318 -1.62E-04
74 OT LS 0.51E+00 0.3 -996.9373522138
75 OT CG 0.51E+00 0.5 0.00057012 -996.9373572976 -1.63E-04
76 OT LS 0.38E+00 0.3 -996.9374684170
77 OT CG 0.38E+00 0.5 0.00044889 -996.9374831867 -1.26E-04
78 OT LS 0.51E+00 0.3 -996.9375804498
79 OT CG 0.51E+00 0.6 0.00038109 -996.9375866491 -1.03E-04
80 OT LS 0.45E+00 0.3 -996.9376524190
81 OT CG 0.45E+00 0.5 0.00032992 -996.9376533267 -6.67E-05
82 OT LS 0.40E+00 0.3 -996.9376973532
83 OT CG 0.40E+00 0.6 0.00028744 -996.9376980041 -4.47E-05
84 OT LS 0.45E+00 0.3 -996.9377351752
85 OT CG 0.45E+00 0.5 0.00027949 -996.9377355251 -3.75E-05
86 OT LS 0.41E+00 0.3 -996.9377677498
87 OT CG 0.41E+00 0.5 0.00026388 -996.9377680232 -3.25E-05
88 OT LS 0.41E+00 0.3 -996.9377971729
89 OT CG 0.41E+00 0.5 0.00024748 -996.9377971741 -2.92E-05
90 OT LS 0.48E+00 0.3 -996.9378265586
91 OT CG 0.48E+00 0.5 0.00023781 -996.9378271932 -3.00E-05
92 OT LS 0.39E+00 0.3 -996.9378486913
93 OT CG 0.39E+00 0.5 0.00021288 -996.9378498228 -2.26E-05
94 OT LS 0.43E+00 0.3 -996.9378696806
95 OT CG 0.43E+00 0.6 0.00017217 -996.9378698571 -2.00E-05
96 OT LS 0.52E+00 0.3 -996.9378851917
97 OT CG 0.52E+00 0.6 0.00016354 -996.9378856521 -1.58E-05
98 OT LS 0.43E+00 0.3 -996.9378968320
99 OT CG 0.43E+00 0.6 0.00014537 -996.9378973770 -1.17E-05
100 OT LS 0.43E+00 0.3 -996.9379065835
101 OT CG 0.43E+00 0.5 0.00012399 -996.9379065839 -9.21E-06
102 OT LS 0.42E+00 0.3 -996.9379130638
103 OT CG 0.42E+00 0.5 0.00011077 -996.9379130706 -6.49E-06
104 OT LS 0.40E+00 0.3 -996.9379180977
105 OT CG 0.40E+00 0.5 0.00009800 -996.9379181020 -5.03E-06
106 OT LS 0.40E+00 0.3 -996.9379219640
107 OT CG 0.40E+00 0.5 0.00009319 -996.9379219654 -3.86E-06
108 OT LS 0.41E+00 0.3 -996.9379255603
109 OT CG 0.41E+00 0.5 0.00008407 -996.9379255634 -3.60E-06
110 OT LS 0.49E+00 0.3 -996.9379290056
111 OT CG 0.49E+00 0.5 0.00007762 -996.9379291155 -3.55E-06
112 OT LS 0.55E+00 0.3 -996.9379324268
113 OT CG 0.55E+00 0.5 0.00008149 -996.9379324558 -3.34E-06
114 OT LS 0.41E+00 0.3 -996.9379348990
115 OT CG 0.41E+00 0.5 0.00007602 -996.9379352096 -2.75E-06
116 OT LS 0.43E+00 0.3 -996.9379377538
117 OT CG 0.43E+00 0.6 0.00005869 -996.9379377635 -2.55E-06
118 OT LS 0.57E+00 0.3 -996.9379396530
119 OT CG 0.57E+00 0.5 0.00005419 -996.9379397700 -2.01E-06
120 OT LS 0.39E+00 0.3 -996.9379406483
121 OT CG 0.39E+00 0.5 0.00004712 -996.9379409209 -1.15E-06
122 OT LS 0.37E+00 0.3 -996.9379417555
123 OT CG 0.37E+00 0.5 0.00004287 -996.9379417569 -8.36E-07
124 OT LS 0.44E+00 0.3 -996.9379425549
125 OT CG 0.44E+00 0.5 0.00004088 -996.9379425744 -8.18E-07
126 OT LS 0.43E+00 0.3 -996.9379432970
127 OT CG 0.43E+00 0.6 0.00003615 -996.9379432978 -7.23E-07
128 OT LS 0.47E+00 0.3 -996.9379439189
129 OT CG 0.47E+00 0.5 0.00003516 -996.9379439255 -6.28E-07
130 OT LS 0.42E+00 0.3 -996.9379444479
131 OT CG 0.42E+00 0.5 0.00003266 -996.9379444555 -5.30E-07
132 OT LS 0.48E+00 0.3 -996.9379449682
133 OT CG 0.48E+00 0.5 0.00002925 -996.9379449763 -5.21E-07
134 OT LS 0.55E+00 0.3 -996.9379454439
135 OT CG 0.55E+00 0.5 0.00002755 -996.9379454505 -4.74E-07
136 OT LS 0.44E+00 0.3 -996.9379457712
137 OT CG 0.44E+00 0.6 0.00002565 -996.9379457905 -3.40E-07
138 OT LS 0.36E+00 0.3 -996.9379460235
139 OT CG 0.36E+00 0.5 0.00002156 -996.9379460342 -2.44E-07
140 OT LS 0.55E+00 0.3 -996.9379462653
141 OT CG 0.55E+00 0.5 0.00002246 -996.9379462958 -2.62E-07
142 OT LS 0.37E+00 0.3 -996.9379464374
143 OT CG 0.37E+00 0.5 0.00002201 -996.9379464848 -1.89E-07
144 OT LS 0.44E+00 0.3 -996.9379466959
145 OT CG 0.44E+00 0.6 0.00001933 -996.9379467017 -2.17E-07
146 OT LS 0.53E+00 0.3 -996.9379468985
147 OT CG 0.53E+00 0.5 0.00001941 -996.9379469047 -2.03E-07
148 OT LS 0.45E+00 0.3 -996.9379470736
149 OT CG 0.45E+00 0.6 0.00001809 -996.9379470790 -1.74E-07
150 OT LS 0.48E+00 0.3 -996.9379472379
151 OT CG 0.48E+00 0.5 0.00001708 -996.9379472383 -1.59E-07
152 OT LS 0.46E+00 0.3 -996.9379473738
153 OT CG 0.46E+00 0.6 0.00001671 -996.9379473740 -1.36E-07
154 OT LS 0.45E+00 0.3 -996.9379475030
155 OT CG 0.45E+00 0.6 0.00001520 -996.9379475030 -1.29E-07
156 OT LS 0.51E+00 0.3 -996.9379476225
157 OT CG 0.51E+00 0.5 0.00001298 -996.9379476242 -1.21E-07
158 OT LS 0.39E+00 0.3 -996.9379476849
159 OT CG 0.39E+00 0.6 0.00001260 -996.9379476915 -6.72E-08
160 OT LS 0.36E+00 0.3 -996.9379477500
161 OT CG 0.36E+00 0.5 0.00001117 -996.9379477503 -5.88E-08
162 OT LS 0.49E+00 0.3 -996.9379478085
163 OT CG 0.49E+00 0.6 0.00000959 -996.9379478127 -6.24E-08
164 OT LS 0.48E+00 0.3 -996.9379478575
165 OT CG 0.48E+00 0.6 0.00000997 -996.9379478576 -4.49E-08
166 OT LS 0.42E+00 0.3 -996.9379478997
167 OT CG 0.42E+00 0.5 0.00000895 -996.9379479004 -4.29E-08
168 OT LS 0.53E+00 0.3 -996.9379479421
169 OT CG 0.53E+00 0.5 0.00000898 -996.9379479440 -4.36E-08
170 OT LS 0.49E+00 0.3 -996.9379479840
171 OT CG 0.49E+00 0.5 0.00000878 -996.9379479843 -4.03E-08
172 OT LS 0.43E+00 0.3 -996.9379480179
173 OT CG 0.43E+00 0.6 0.00000761 -996.9379480185 -3.42E-08
174 OT LS 0.42E+00 0.3 -996.9379480435
175 OT CG 0.42E+00 0.5 0.00000698 -996.9379480435 -2.50E-08
176 OT LS 0.38E+00 0.3 -996.9379480620
177 OT CG 0.38E+00 0.6 0.00000616 -996.9379480623 -1.88E-08
178 OT LS 0.42E+00 0.3 -996.9379480785
179 OT CG 0.42E+00 0.6 0.00000587 -996.9379480786 -1.64E-08
180 OT LS 0.44E+00 0.3 -996.9379480941
181 OT CG 0.44E+00 0.6 0.00000567 -996.9379480941 -1.55E-08
182 OT LS 0.45E+00 0.3 -996.9379481088
183 OT CG 0.45E+00 0.6 0.00000524 -996.9379481088 -1.47E-08
184 OT LS 0.57E+00 0.3 -996.9379481241
185 OT CG 0.57E+00 0.5 0.00000503 -996.9379481249 -1.60E-08
186 OT LS 0.45E+00 0.3 -996.9379481358
187 OT CG 0.45E+00 0.6 0.00000488 -996.9379481365 -1.17E-08
188 OT LS 0.47E+00 0.3 -996.9379481480
189 OT CG 0.47E+00 0.6 0.00000447 -996.9379481480 -1.15E-08
190 OT LS 0.51E+00 0.3 -996.9379481584
191 OT CG 0.51E+00 0.6 0.00000464 -996.9379481584 -1.04E-08
192 OT LS 0.42E+00 0.3 -996.9379481673
193 OT CG 0.42E+00 0.6 0.00000468 -996.9379481677 -9.30E-09
194 OT LS 0.48E+00 0.3 -996.9379481784
195 OT CG 0.48E+00 0.6 0.00000457 -996.9379481786 -1.08E-08
196 OT LS 0.44E+00 0.3 -996.9379481879
197 OT CG 0.44E+00 0.5 0.00000461 -996.9379481880 -9.45E-09
198 OT LS 0.37E+00 0.3 -996.9379481959
199 OT CG 0.37E+00 0.5 0.00000383 -996.9379481962 -8.14E-09
200 OT LS 0.48E+00 0.3 -996.9379482030
201 OT CG 0.48E+00 0.6 0.00000340 -996.9379482034 -7.23E-09
202 OT LS 0.48E+00 0.3 -996.9379482091
203 OT CG 0.48E+00 0.5 0.00000304 -996.9379482091 -5.75E-09
204 OT LS 0.47E+00 0.3 -996.9379482136
205 OT CG 0.47E+00 0.6 0.00000270 -996.9379482136 -4.47E-09
206 OT LS 0.46E+00 0.3 -996.9379482171
207 OT CG 0.46E+00 0.6 0.00000250 -996.9379482171 -3.45E-09
208 OT LS 0.38E+00 0.3 -996.9379482194
209 OT CG 0.38E+00 0.6 0.00000230 -996.9379482196 -2.49E-09
210 OT LS 0.46E+00 0.3 -996.9379482221
211 OT CG 0.46E+00 0.6 0.00000211 -996.9379482222 -2.63E-09
212 OT LS 0.42E+00 0.3 -996.9379482242
213 OT CG 0.42E+00 0.5 0.00000209 -996.9379482242 -2.00E-09
214 OT LS 0.38E+00 0.3 -996.9379482259
215 OT CG 0.38E+00 0.6 0.00000183 -996.9379482259 -1.74E-09
216 OT LS 0.49E+00 0.3 -996.9379482276
217 OT CG 0.49E+00 0.6 0.00000153 -996.9379482278 -1.83E-09
218 OT LS 0.45E+00 0.3 -996.9379482289
219 OT CG 0.45E+00 0.6 0.00000144 -996.9379482289 -1.17E-09
220 OT LS 0.41E+00 0.3 -996.9379482299
221 OT CG 0.41E+00 0.5 0.00000130 -996.9379482298 -8.93E-10
222 OT LS 0.44E+00 0.3 -996.9379482306
223 OT CG 0.44E+00 0.6 0.00000106 -996.9379482306 -7.91E-10
224 OT LS 0.38E+00 0.3 -996.9379482311
225 OT CG 0.38E+00 0.5 0.00000090 -996.9379482311 -4.48E-10
*** SCF run converged in 225 steps ***
Electronic density on regular grids: -24.4260686187 13.5739313813
Core density on regular grids: 38.0000000000 0.0000000000
Hard and soft densities (Lebedev): -55.9787910518 -42.4048592285
Total Rho_soft + Rho1_hard - Rho1_soft -38.0000004420
Total charge density (r-space): -0.0000004420
Total Rho_soft + Rho0_soft (g-space): -0.0000005447
Overlap energy of the core charge distribution: 0.00000000076183
Self energy of the core charge distribution: -505.11992260983453
Core Hamiltonian energy: -521.92675181271557
Hartree energy: 91.33520156330187
Exchange-correlation energy: -10.33385654161391
Hartree-Fock Exchange energy: -10.88998841490616
Dispersion energy: -0.00047657666012
GAPW| Exc from hard and soft atomic rho1: -34.92200932982283
GAPW| local Eh = 1 center integrals: -5.08014450957288
Total energy: -996.93794823106236
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ti 1 20.912756 1.087244
2 O 2 8.543622 -0.543622
3 O 2 8.543622 -0.543622
# Total charge 38.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ti 1 22.000 22.580 -0.580
2 O 2 8.000 7.710 0.290
3 O 2 8.000 7.710 0.290
Total Charge 0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| HYB_GGA_XC_CAM_B3LYP:
FUNCTIONAL| [1] T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393,
FUNCTIONAL| 51 (2004), doi: 10.1016/j.cplett.2004.06.011
FUNCTIONAL| Optional external parameters:
FUNCTIONAL| * Fraction of Hartree-Fock exchange
FUNCTIONAL| * Fraction of short-range exact exchange
FUNCTIONAL| * Range separation parameter
FUNCTIONAL| * Fraction of LYP correlation
FUNCTIONAL| {scale=1.000, spin-unpolarized}
KERNEL| Exact Exchange
KERNEL| Spin symmetry of excitations Singlet
TDDFPT| Number of states calculated 1
TDDFPT| Number of Davidson iterations 250
TDDFPT| Davidson iteration convergence 0.367E-07
TDDFPT| Max. number of Krylov space vectors 5000
TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total
TDDFPT| 1 107 19 88 107
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 19 20 3.11574
Number of active states: 1672
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 2.1903575 -9.2538E-01
1 0.5 3.4007E-02 0
State Exc. energy (eV) Convergence (eV)
1 2.1070577 -8.3300E-02
2 0.4 3.0612E-03 0
State Exc. energy (eV) Convergence (eV)
1 2.0865950 -2.0463E-02
3 0.4 7.5199E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0836433 -2.9517E-03
4 0.5 1.0847E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0832144 -4.2886E-04
5 0.4 1.5760E-05 0
State Exc. energy (eV) Convergence (eV)
1 2.0831913 -2.3193E-05
6 0.4 8.5231E-07 0
State Exc. energy (eV) Convergence (eV)
1 2.0831907 -5.9735E-07
7 0.4 2.1952E-08 1
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 2.0831907 6.7974E-15
8 0.4 2.4980E-16 1
-------------------------------------------------------------------------------
- TDDFPT run converged in 8 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 2.08319 9.7656E-02 -1.1936E-04 -5.4969E-06 4.86729E-04
TDDFPT : CheckSum = 0.765559E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 2.08319 eV
19 20 0.988521
19 22 0.126141
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 2.08319 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99453 Sum Eigv: 0.99453
-------------------------------------------------------------------------------
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 4542300936
HFX_MEM_INFO| Number of sph. DERIV's calculated: 392007516
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 392007516
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -996.937948231389441
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -996.9379482314
Used time = 139.282
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Number of electrons: 38
Number of occupied orbitals: 19
Number of molecular orbitals: 19
Number of orbital functions: 107
Number of independent orbital functions: 107
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 543
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 427758887
HFX_MEM_INFO| Number of sph. ERI's calculated: 34571586
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 34571586
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 144
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.84
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 1
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 543
1 OT CG 0.15E+00 2.1 0.00045774 -996.9379085948 -9.97E+02
2 OT LS 0.24E+00 0.3 -996.9379523638
3 OT CG 0.24E+00 0.5 0.00039881 -996.9379592314 -5.06E-05
4 OT LS 0.53E-01 0.3 -996.9378646479
5 OT CG 0.53E-01 0.5 0.00006937 -996.9379677816 -8.55E-06
6 OT LS 0.15E+00 0.3 -996.9379682112
7 OT CG 0.15E+00 0.5 0.00001832 -996.9379685309 -7.49E-07
8 OT LS 0.20E+00 0.3 -996.9379685960
9 OT CG 0.20E+00 0.5 0.00000717 -996.9379685997 -6.88E-08
10 OT LS 0.14E+00 0.3 -996.9379686050
11 OT CG 0.14E+00 0.5 0.00000517 -996.9379686069 -7.21E-09
12 OT LS 0.73E-01 0.3 -996.9379686072
13 OT CG 0.73E-01 0.5 0.00000202 -996.9379686092 -2.33E-09
14 OT LS 0.29E+00 0.3 -996.9379686108
15 OT CG 0.29E+00 0.5 0.00000271 -996.9379686146 -5.42E-09
16 OT LS 0.12E+01 0.3 -996.9379686198
17 OT CG 0.12E+01 0.5 0.00003882 -996.9379685690 4.56E-08
18 OT LS 0.46E-01 0.3 -996.9379273475
19 OT CG 0.46E-01 0.5 0.00000816 -996.9379686403 -7.13E-08
20 OT LS 0.15E+00 0.3 -996.9379686456
21 OT CG 0.15E+00 0.5 0.00000500 -996.9379686488 -8.56E-09
22 OT LS 0.79E-01 0.3 -996.9379686491
23 OT CG 0.79E-01 0.6 0.00000341 -996.9379686504 -1.61E-09
24 OT LS 0.32E+00 0.3 -996.9379686523
25 OT CG 0.32E+00 0.5 0.00000552 -996.9379686511 -6.37E-10
26 OT LS 0.10E+00 0.3 -996.9379686405
27 OT CG 0.10E+00 0.5 0.00000268 -996.9379686549 -3.77E-09
28 OT LS 0.13E+00 0.3 -996.9379686556
29 OT CG 0.13E+00 0.5 0.00000323 -996.9379686555 -6.07E-10
30 OT LS 0.79E-01 0.3 -996.9379686560
31 OT CG 0.79E-01 0.5 0.00000223 -996.9379686565 -1.07E-09
32 OT LS 0.32E+00 0.3 -996.9379686570
33 OT CG 0.32E+00 0.6 0.00000720 -996.9379686549 1.67E-09
34 OT LS 0.76E-01 0.3 -996.9379686190
35 OT CG 0.76E-01 0.5 0.00000348 -996.9379686594 -4.50E-09
36 OT LS 0.26E+00 0.3 -996.9379686609
37 OT CG 0.26E+00 0.5 0.00001008 -996.9379686558 3.55E-09
38 OT LS 0.56E-01 0.3 -996.9379685806
39 OT CG 0.56E-01 0.6 0.00000392 -996.9379686618 -6.00E-09
40 OT LS 0.12E+00 0.3 -996.9379686631
41 OT CG 0.12E+00 0.5 0.00000138 -996.9379686633 -1.49E-09
42 OT LS 0.48E+00 0.3 -996.9379686642
43 OT CG 0.48E+00 0.5 0.00000838 -996.9379686625 8.05E-10
44 OT LS 0.50E-01 0.3 -996.9379684086
45 OT CG 0.50E-01 0.5 0.00000236 -996.9379686665 -3.97E-09
46 OT LS 0.20E+00 0.3 -996.9379686674
47 OT CG 0.20E+00 0.5 0.00000287 -996.9379686683 -1.85E-09
48 OT LS 0.97E-01 0.3 -996.9379686682
49 OT CG 0.97E-01 0.5 0.00000212 -996.9379686695 -1.17E-09
50 OT LS 0.39E+00 0.3 -996.9379686702
51 OT CG 0.39E+00 0.5 0.00000826 -996.9379686663 3.17E-09
52 OT LS 0.95E-01 0.3 -996.9379686099
53 OT CG 0.95E-01 0.5 0.00000357 -996.9379686732 -6.91E-09
54 OT LS 0.58E-01 0.3 -996.9379686736
55 OT CG 0.58E-01 0.5 0.00000052 -996.9379686740 -7.60E-10
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -24.4262690141 13.5737309859
Core density on regular grids: 38.0000000000 0.0000000000
Hard and soft densities (Lebedev): -55.9436540102 -42.3699225798
Total Rho_soft + Rho1_hard - Rho1_soft -38.0000004445
Total charge density (r-space): -0.0000004445
Total Rho_soft + Rho0_soft (g-space): -0.0000005503
Overlap energy of the core charge distribution: 0.00000000074933
Self energy of the core charge distribution: -505.11992260983453
Core Hamiltonian energy: -521.92903732333309
Hartree energy: 91.33716992540590
Exchange-correlation energy: -10.33336717512104
Hartree-Fock Exchange energy: -10.88969899267413
Dispersion energy: -0.00047452791926
GAPW| Exc from hard and soft atomic rho1: -34.92177238997215
GAPW| local Eh = 1 center integrals: -5.08086558127862
Total energy: -996.93796867397748
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ti 1 20.915719 1.084281
2 O 2 8.542140 -0.542140
3 O 2 8.542140 -0.542140
# Total charge 38.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ti 1 22.000 22.580 -0.580
2 O 2 8.000 7.710 0.290
3 O 2 8.000 7.710 0.290
Total Charge 0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| HYB_GGA_XC_CAM_B3LYP:
FUNCTIONAL| [1] T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393,
FUNCTIONAL| 51 (2004), doi: 10.1016/j.cplett.2004.06.011
FUNCTIONAL| Optional external parameters:
FUNCTIONAL| * Fraction of Hartree-Fock exchange
FUNCTIONAL| * Fraction of short-range exact exchange
FUNCTIONAL| * Range separation parameter
FUNCTIONAL| * Fraction of LYP correlation
FUNCTIONAL| {scale=1.000, spin-unpolarized}
KERNEL| Exact Exchange
KERNEL| Spin symmetry of excitations Singlet
TDDFPT| Number of states calculated 1
TDDFPT| Number of Davidson iterations 250
TDDFPT| Davidson iteration convergence 0.367E-07
TDDFPT| Max. number of Krylov space vectors 5000
TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total
TDDFPT| 1 107 19 88 107
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 19 20 3.10827
Number of active states: 1672
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 2.1805071 -9.2776E-01
1 0.5 3.4095E-02 0
State Exc. energy (eV) Convergence (eV)
1 2.1001021 -8.0405E-02
2 0.4 2.9548E-03 0
State Exc. energy (eV) Convergence (eV)
1 2.0796727 -2.0429E-02
3 0.5 7.5077E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0767389 -2.9338E-03
4 0.4 1.0781E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0763230 -4.1585E-04
5 0.4 1.5282E-05 0
State Exc. energy (eV) Convergence (eV)
1 2.0763017 -2.1324E-05
6 0.4 7.8365E-07 0
State Exc. energy (eV) Convergence (eV)
1 2.0763004 -1.2926E-06
7 0.4 4.7502E-08 0
State Exc. energy (eV) Convergence (eV)
1 2.0762999 -4.8482E-07
8 0.4 1.7817E-08 1
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 2.0762999 -6.7974E-15
9 0.4 2.4980E-16 1
-------------------------------------------------------------------------------
- TDDFPT run converged in 9 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 2.07630 1.0157E-01 5.5488E-06 -1.7233E-06 5.24761E-04
TDDFPT : CheckSum = 0.763026E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 2.07630 eV
19 20 0.988636
19 22 0.126074
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 2.07630 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99474 Sum Eigv: 0.99474
-------------------------------------------------------------------------------
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 4544674176
HFX_MEM_INFO| Number of sph. DERIV's calculated: 392455800
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 392455800
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -996.937968673977252
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -996.9379686740
Real energy change = -0.0000204426
Predicted change in energy = -0.0000209815
Scaling factor = 0.0000000000
Step size = 0.0113812531
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 57.896
Convergence check :
Max. step size = 0.0113812531
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0066387019
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0005975466
Conv. limit for gradients = 0.0004500000
Conv. for gradients = NO
RMS gradient = 0.0003197715
Conv. limit for RMS grad. = 0.0003000000
Conv. for gradients = NO
---------------------------------------------------
Estimated peak process memory after this step [MiB] 587
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Number of electrons: 38
Number of occupied orbitals: 19
Number of molecular orbitals: 19
Number of orbital functions: 107
Number of independent orbital functions: 107
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 586
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 427784347
HFX_MEM_INFO| Number of sph. ERI's calculated: 34571670
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 34571670
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 144
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.84
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 1
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 586
1 OT CG 0.15E+00 2.1 0.00046702 -996.9379078916 -9.97E+02
2 OT LS 0.21E+00 0.3 -996.9379511289
3 OT CG 0.21E+00 0.5 0.00046261 -996.9379554712 -4.76E-05
4 OT LS 0.58E-01 0.3 -996.9378762686
5 OT CG 0.58E-01 0.5 0.00007120 -996.9379682041 -1.27E-05
6 OT LS 0.15E+00 0.3 -996.9379686903
7 OT CG 0.15E+00 0.5 0.00001925 -996.9379689931 -7.89E-07
8 OT LS 0.19E+00 0.3 -996.9379690630
9 OT CG 0.19E+00 0.5 0.00000735 -996.9379690666 -7.35E-08
10 OT LS 0.12E+00 0.3 -996.9379690709
11 OT CG 0.12E+00 0.5 0.00000522 -996.9379690732 -6.63E-09
12 OT LS 0.65E-01 0.3 -996.9379690736
13 OT CG 0.65E-01 0.5 0.00000126 -996.9379690750 -1.80E-09
14 OT LS 0.26E+00 0.3 -996.9379690758
15 OT CG 0.26E+00 0.5 0.00000193 -996.9379690777 -2.66E-09
16 OT LS 0.26E-02 0.3 -996.9379690822
17 OT CG 0.26E-02 0.5 0.00000192 -996.9379690778 -8.46E-11
18 OT LS 0.10E-01 0.3 -996.9379690778
19 OT CG 0.10E-01 0.5 0.00000155 -996.9379690779 -1.17E-10
20 OT LS 0.41E-01 0.3 -996.9379690780
21 OT CG 0.41E-01 0.5 0.00000046 -996.9379690783 -4.43E-10
*** SCF run converged in 21 steps ***
Electronic density on regular grids: -24.4261865233 13.5738134767
Core density on regular grids: 38.0000000000 0.0000000000
Hard and soft densities (Lebedev): -55.9696485506 -42.3958346309
Total Rho_soft + Rho1_hard - Rho1_soft -38.0000004430
Total charge density (r-space): -0.0000004430
Total Rho_soft + Rho0_soft (g-space): -0.0000005492
Overlap energy of the core charge distribution: 0.00000000075710
Self energy of the core charge distribution: -505.11992260983453
Core Hamiltonian energy: -521.92731697344811
Hartree energy: 91.33563155764071
Exchange-correlation energy: -10.33365779414544
Hartree-Fock Exchange energy: -10.88980172086748
Dispersion energy: -0.00047442004072
GAPW| Exc from hard and soft atomic rho1: -34.92184705568573
GAPW| local Eh = 1 center integrals: -5.08058006268557
Total energy: -996.93796907830972
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ti 1 20.915804 1.084196
2 O 2 8.542099 -0.542099
3 O 2 8.542097 -0.542097
# Total charge 38.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ti 1 22.000 22.581 -0.581
2 O 2 8.000 7.709 0.291
3 O 2 8.000 7.709 0.291
Total Charge 0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| HYB_GGA_XC_CAM_B3LYP:
FUNCTIONAL| [1] T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393,
FUNCTIONAL| 51 (2004), doi: 10.1016/j.cplett.2004.06.011
FUNCTIONAL| Optional external parameters:
FUNCTIONAL| * Fraction of Hartree-Fock exchange
FUNCTIONAL| * Fraction of short-range exact exchange
FUNCTIONAL| * Range separation parameter
FUNCTIONAL| * Fraction of LYP correlation
FUNCTIONAL| {scale=1.000, spin-unpolarized}
KERNEL| Exact Exchange
KERNEL| Spin symmetry of excitations Singlet
TDDFPT| Number of states calculated 1
TDDFPT| Number of Davidson iterations 250
TDDFPT| Davidson iteration convergence 0.367E-07
TDDFPT| Max. number of Krylov space vectors 5000
TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total
TDDFPT| 1 107 19 88 107
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 19 20 3.10895
Number of active states: 1672
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 2.1814455 -9.2751E-01
1 0.5 3.4085E-02 0
State Exc. energy (eV) Convergence (eV)
1 2.1009681 -8.0477E-02
2 0.4 2.9575E-03 0
State Exc. energy (eV) Convergence (eV)
1 2.0805162 -2.0452E-02
3 0.4 7.5159E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0775852 -2.9310E-03
4 0.4 1.0771E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0771696 -4.1564E-04
5 0.4 1.5274E-05 0
State Exc. energy (eV) Convergence (eV)
1 2.0771482 -2.1378E-05
6 0.4 7.8563E-07 0
State Exc. energy (eV) Convergence (eV)
1 2.0771470 -1.1872E-06
7 0.4 4.3627E-08 0
State Exc. energy (eV) Convergence (eV)
1 2.0771465 -4.8210E-07
8 0.4 1.7717E-08 1
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 2.0771465 0.0000E+00
9 0.4 0.0000E+00 1
-------------------------------------------------------------------------------
- TDDFPT run converged in 9 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 2.07715 1.0150E-01 -2.6388E-06 -3.1654E-06 5.24253E-04
TDDFPT : CheckSum = 0.763337E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 2.07715 eV
19 20 0.988635
19 22 0.126053
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 2.07715 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99474 Sum Eigv: 0.99474
-------------------------------------------------------------------------------
HFX_MEM_INFO| Number of cart. primitive DERIV's calculated: 4545236232
HFX_MEM_INFO| Number of sph. DERIV's calculated: 392499348
HFX_MEM_INFO| Number of sph. DERIV's stored in-core: 0
HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly: 392499348
HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]: 0
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor DERIV's RAM: 0.00
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -996.937969078567562
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -996.9379690786
Real energy change = -0.0000004046
Predicted change in energy = -0.0000003464
Scaling factor = 0.0000000000
Step size = 0.0004538165
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 42.835
Convergence check :
Max. step size = 0.0004538165
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0002567700
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0001913542
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0001133296
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
---------------------------------------------------
Estimated peak process memory after this step [MiB] 587
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
Number of electrons: 38
Number of occupied orbitals: 19
Number of molecular orbitals: 19
Number of orbital functions: 107
Number of independent orbital functions: 107
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 586
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 427784347
HFX_MEM_INFO| Number of sph. ERI's calculated: 34571670
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 34571670
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 144
HFX_MEM_INFO| Whereof max-vals [MiB]: 1
HFX_MEM_INFO| Total compression factor ERI's RAM: 1.84
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 0
HFX_MEM_INFO| Size of buffers [MiB]: 0
HFX_MEM_INFO| Number of periodic image cells considered: 1
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 586
1 OT CG 0.15E+00 2.1 0.00023827 -996.9379531903 -9.97E+02
2 OT LS 0.21E+00 0.3 -996.9379644422
3 OT CG 0.21E+00 0.5 0.00023530 -996.9379655445 -1.24E-05
4 OT LS 0.59E-01 0.3 -996.9379455549
5 OT CG 0.59E-01 0.5 0.00003991 -996.9379688229 -3.28E-06
6 OT LS 0.14E+00 0.3 -996.9379689733
7 OT CG 0.14E+00 0.5 0.00001063 -996.9379690530 -2.30E-07
8 OT LS 0.19E+00 0.3 -996.9379690735
9 OT CG 0.19E+00 0.5 0.00000391 -996.9379690751 -2.21E-08
10 OT LS 0.11E+00 0.3 -996.9379690760
11 OT CG 0.11E+00 0.5 0.00000244 -996.9379690767 -1.66E-09
12 OT LS 0.72E-01 0.3 -996.9379690770
13 OT CG 0.72E-01 0.5 0.00000078 -996.9379690771 -4.31E-10
*** SCF run converged in 13 steps ***
Electronic density on regular grids: -24.4261862208 13.5738137792
Core density on regular grids: 38.0000000000 0.0000000000
Hard and soft densities (Lebedev): -55.9696457980 -42.3958315757
Total Rho_soft + Rho1_hard - Rho1_soft -38.0000004430
Total charge density (r-space): -0.0000004430
Total Rho_soft + Rho0_soft (g-space): -0.0000005492
Overlap energy of the core charge distribution: 0.00000000075710
Self energy of the core charge distribution: -505.11992260983453
Core Hamiltonian energy: -521.92731802830895
Hartree energy: 91.33562998972064
Exchange-correlation energy: -10.33365727543416
Hartree-Fock Exchange energy: -10.88980142769329
Dispersion energy: -0.00047442004072
GAPW| Exc from hard and soft atomic rho1: -34.92184698815014
GAPW| local Eh = 1 center integrals: -5.08057831815860
Total energy: -996.93796907714272
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Ti 1 20.915805 1.084195
2 O 2 8.542097 -0.542097
3 O 2 8.542097 -0.542097
# Total charge 38.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 Ti 1 22.000 22.581 -0.581
2 O 2 8.000 7.709 0.291
3 O 2 8.000 7.709 0.291
Total Charge 0.000
!-----------------------------------------------------------------------------!
*******************************************************************************
** **
** ######## ####### ####### ######## ####### ######## **
** ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ###### ####### ## **
** ## ## ## ## ## ## ## ## **
** ## ####### ####### ## ## ## **
** **
*******************************************************************************
KERNEL| FULL
FUNCTIONAL| HYB_GGA_XC_CAM_B3LYP:
FUNCTIONAL| [1] T. Yanai, D. P. Tew, and N. C. Handy., Chem. Phys. Lett. 393,
FUNCTIONAL| 51 (2004), doi: 10.1016/j.cplett.2004.06.011
FUNCTIONAL| Optional external parameters:
FUNCTIONAL| * Fraction of Hartree-Fock exchange
FUNCTIONAL| * Fraction of short-range exact exchange
FUNCTIONAL| * Range separation parameter
FUNCTIONAL| * Fraction of LYP correlation
FUNCTIONAL| {scale=1.000, spin-unpolarized}
KERNEL| Exact Exchange
KERNEL| Spin symmetry of excitations Singlet
TDDFPT| Number of states calculated 1
TDDFPT| Number of Davidson iterations 250
TDDFPT| Davidson iteration convergence 0.367E-07
TDDFPT| Max. number of Krylov space vectors 5000
TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total
TDDFPT| 1 107 19 88 107
-------------------------------------------------------------------------------
- TDDFPT Initial Guess -
-------------------------------------------------------------------------------
State Occupied -> Virtual Excitation
number orbital orbital energy (eV)
-------------------------------------------------------------------------------
1 19 20 3.10898
Number of active states: 1672
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- TDDFPT WAVEFUNCTION OPTIMIZATION -
-------------------------------------------------------------------------------
Step Time Convergence Conv. states
-------------------------------------------------------------------------------
State Exc. energy (eV) Convergence (eV)
1 2.1814828 -9.2750E-01
1 0.5 3.4085E-02 0
State Exc. energy (eV) Convergence (eV)
1 2.1010061 -8.0477E-02
2 0.4 2.9575E-03 0
State Exc. energy (eV) Convergence (eV)
1 2.0805525 -2.0454E-02
3 0.4 7.5166E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0776214 -2.9311E-03
4 0.4 1.0771E-04 0
State Exc. energy (eV) Convergence (eV)
1 2.0772057 -4.1574E-04
5 0.4 1.5278E-05 0
State Exc. energy (eV) Convergence (eV)
1 2.0771837 -2.2018E-05
6 0.4 8.0915E-07 0
State Exc. energy (eV) Convergence (eV)
1 2.0771831 -5.5710E-07
7 0.4 2.0473E-08 1
------------------------- Restart Davidson iterations -------------------------
State Exc. energy (eV) Convergence (eV)
1 2.0771831 -5.2869E-15
8 0.4 1.9429E-16 1
-------------------------------------------------------------------------------
- TDDFPT run converged in 8 iteration(s)
-------------------------------------------------------------------------------
R-TDDFPT states of multiplicity 1
Transition dipoles calculated using velocity formulation
State Excitation Transition dipole (a.u.) Oscillator
number energy (eV) x y z strength (a.u.)
------------------------------------------------------------------------
TDDFPT| 1 2.07718 1.0141E-01 -1.1044E-04 -2.9881E-06 5.23369E-04
TDDFPT : CheckSum = 0.763351E-01
-------------------------------------------------------------------------------
- Excitation analysis -
-------------------------------------------------------------------------------
State Occupied Virtual Excitation
number orbital orbital amplitude
-------------------------------------------------------------------------------
1 2.07718 eV
19 20 0.988633
19 22 0.126025
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- Natural Orbital analysis -
-------------------------------------------------------------------------------
STATE NR. 1 2.07718 eV
Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99473 Sum Eigv: 0.99473
-------------------------------------------------------------------------------
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -996.937969077142725
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 45 x 24 x 45 777600 0.0% 100.0% 0.0%
flops 31 x 24 x 45 1071360 0.0% 100.0% 0.0%
flops 45 x 24 x 31 1071360 0.0% 100.0% 0.0%
flops 31 x 24 x 31 1476096 0.0% 100.0% 0.0%
flops 45 x 32 x 45 2073600 0.0% 100.0% 0.0%
flops 45 x 32 x 31 2856960 0.0% 100.0% 0.0%
flops 31 x 32 x 45 2856960 0.0% 100.0% 0.0%
flops 31 x 32 x 31 3936256 0.0% 100.0% 0.0%
flops 31 x 45 x 19 20620890 0.0% 100.0% 0.0%
flops 45 x 31 x 19 20620890 0.0% 100.0% 0.0%
flops 19 x 19 x 19 21153156 0.0% 100.0% 0.0%
flops 19 x 19 x 45 25829550 0.0% 100.0% 0.0%
flops 45 x 45 x 19 29933550 0.0% 100.0% 0.0%
flops 19 x 19 x 31 35587380 0.0% 100.0% 0.0%
flops 45 x 19 x 19 36031410 0.0% 100.0% 0.0%
flops 31 x 31 x 19 42616506 0.0% 100.0% 0.0%
flops 31 x 19 x 19 49643276 0.0% 100.0% 0.0%
flops 45 x 19 x 45 81182250 0.0% 100.0% 0.0%
flops 45 x 19 x 31 111851100 0.0% 100.0% 0.0%
flops 31 x 19 x 45 111851100 0.0% 100.0% 0.0%
flops 31 x 19 x 31 154105960 0.0% 100.0% 0.0%
flops inhomo. stacks 0 0.0% 0.0% 0.0%
flops total 757.147210E+06 0.0% 100.0% 0.0%
flops max/rank 344.033676E+06 0.0% 100.0% 0.0%
matmuls inhomo. stacks 0 0.0% 0.0% 0.0%
matmuls total 19299 0.0% 100.0% 0.0%
number of processed stacks 19299 0.0% 100.0% 0.0%
average stack size 0.0 1.0 0.0
marketing flops 812.920896E+06
-------------------------------------------------------------------------------
# multiplications 4902
max memory usage/rank 614.813696E+06
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 176472
MPI messages size (bytes):
total size 367.565504E+06
min size 0.000000E+00
max size 16.200000E+03
average size 2.082854E+03
MPI breakdown and total messages size (bytes):
size <= 128 121616 0
128 < size <= 8192 44178 237712784
8192 < size <= 32768 10678 129852720
32768 < size <= 131072 0 0
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 22 12.
MP_Allreduce 24749 8.
MP_Alltoall 23047 1523.
MP_ISend 58808 1493.
MP_IRecv 58808 879.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
2 collocate ortho CPU 165184 19.35%
3 collocate ortho CPU 111784 13.09%
1 collocate ortho CPU 102528 12.01%
2 integrate ortho CPU 90416 10.59%
0 collocate ortho CPU 77608 9.09%
4 collocate ortho CPU 70132 8.21%
3 integrate ortho CPU 61994 7.26%
1 integrate ortho CPU 56238 6.59%
0 integrate ortho CPU 42074 4.93%
4 integrate ortho CPU 38963 4.56%
5 collocate ortho CPU 19936 2.33%
5 integrate ortho CPU 11399 1.33%
6 collocate ortho CPU 2136 0.25%
6 integrate ortho CPU 1326 0.16%
2 collocate general CPU 1065 0.12%
2 integrate general CPU 1044 0.12%
7 integrate ortho CPU 18 0.00%
0 collocate general CPU 12 0.00%
0 integrate general CPU 12 0.00%
3 integrate general CPU 9 0.00%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 587
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 101883 cutoff [a.u.] 140.00
count for grid 2: 10396 cutoff [a.u.] 46.67
count for grid 3: 5804 cutoff [a.u.] 15.56
count for grid 4: 3100 cutoff [a.u.] 5.19
total gridlevel count : 121183
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 5
MP_Bcast 9366 345927.
MP_Allreduce 22208 3332.
MP_Sync 2247
MP_Alltoall 4969 6195482.
MP_SendRecv 14360 496139.
MP_ISendRecv 15408 352571.
MP_Wait 15448
MP_comm_split 286
MP_IRecv 40 10.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 2024.1 (Development Version), the CP2K developers group (2024).
CP2K is freely available from https://www.cp2k.org/ .
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Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
VandeVondele,Joost; Krack,Matthias; Hutter,Juerg.
The Journal of Chemical Physics, 152 (19), (2020).
CP2K: An electronic structure and molecular dynamics software package -
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Lehtola, S; Steigemann, C; Oliveira, MJT; Marques, MAL.
SoftwareX, 7, 1-5 (2018).
Recent developments in libxc - A comprehensive library of functionals
for density functional theory.
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Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan;
Najibi, Asim; Grimme, Stefan. , 19 (48), (2017).
A look at the density functional theory zoo with the advanced GMTKN55 database
for general main group thermochemistry, kinetics and noncovalent interactions.
https://doi.org/10.1039/C7CP04913G
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John
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GPU-Accelerated Sparse Matrix-Matrix Multiplication for
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Heinecke, A; Henry, G; Hutchinson, M; Pabst, H.
Proceedings of Intl. Supercomputing Conference, 981-991 (2016).
LIBXSMM: Accelerating Small Matrix Multiplications
by Runtime Code Generation.
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Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WIREs Comput Mol Sci., 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://doi.org/10.1002/wcms.1159
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
Heinecke, A; Bungartz, H; Lederer, H.
Journal of Physics: Condensed Matter, 26 (21), (2014).
The ELPA library: scalable parallel eigenvalue solutions for
electronic structure
theory and computational science.
https://doi.org/10.1088/0953-8984/26/21/213201
Marques, MAL; Oliveira, MJT; Burnus, T.
COMPUTER PHYSICS COMMUNICATIONS, 183 (10), 2272-2281 (2012).
LIBXC: A library of exchange and correlation functionals for density
functional theory.
https://doi.org/10.1016/j.cpc.2012.05.007
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
https://doi.org/10.1002/jcc.21759
Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
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Guidon, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009).
Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
Gaussian Basis Sets.
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Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008).
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JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
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PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
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Natural transition orbitals.
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ab initio and force-field-based calculations in clusters.
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-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.006 0.009 252.237 252.237
cp_geo_opt 1 2.0 0.000 0.000 251.590 251.592
geoopt_bfgs 1 3.0 0.001 0.001 251.590 251.592
cp_eval_at 4 4.0 0.000 0.001 251.541 251.543
qs_forces 3 5.0 0.000 0.000 239.980 239.981
rebuild_ks_matrix 317 9.9 0.001 0.001 210.635 210.775
qs_ks_build_kohn_sham_matrix 317 10.9 0.034 0.036 210.635 210.774
qs_energies 4 5.8 0.000 0.000 169.624 169.634
scf_env_do_scf 4 6.8 0.000 0.000 152.160 152.160
scf_env_do_scf_inner_loop 314 8.0 0.007 0.019 138.443 138.448
qs_ks_update_qs_env 318 9.0 0.001 0.002 128.839 128.972
hfx_ks_matrix 317 11.9 0.010 0.010 108.660 108.664
qs_ks_update_qs_env_forces 3 6.0 0.000 0.000 81.816 81.816
derivatives_four_center 3 10.0 0.002 0.002 80.298 80.299
derivatives_four_center_main 3 11.0 0.000 0.000 80.261 80.261
derivatives_four_center_bin 426 12.0 25.052 80.260 25.052 80.260
mp_sum_lv 35 5.1 55.208 64.234 55.208 64.234
qs_vxc_create 317 11.9 0.003 0.003 58.295 58.299
xc_rho_set_and_dset_create 321 13.9 0.224 0.230 51.422 52.418
xc_functional_eval 1023 14.5 0.003 0.004 41.666 43.867
libxc_lda_eval 1023 15.5 41.655 43.850 41.663 43.863
xc_vxc_pw_create 162 12.9 0.216 0.221 36.831 36.835
pw_transfer 6026 14.0 0.247 0.267 32.662 33.059
fft_wrap_pw1pw2 4969 15.1 0.032 0.035 32.130 32.537
integrate_four_center 385 13.1 0.093 0.097 31.790 31.792
fft_wrap_pw1pw2_140 3312 16.6 3.215 3.304 30.898 31.289
integrate_four_center_main 385 14.1 0.038 0.056 20.847 23.725
integrate_four_center_bin 50012 15.1 20.809 23.701 20.809 23.701
fft3d_ps 4969 17.1 14.287 15.284 21.330 21.833
qs_rho_update_rho_low 356 9.3 0.003 0.004 21.733 21.743
xc_exc_calc 155 13.0 0.127 0.127 21.461 21.461
calculate_rho_elec 356 10.3 0.302 0.308 21.137 21.149
density_rs2pw 356 11.3 0.012 0.012 17.280 19.457
prepare_gapw_den 355 12.0 0.006 0.006 17.989 18.061
xc_pw_derive 1653 14.9 0.008 0.009 17.419 18.045
qs_energies_properties 4 6.8 0.000 0.000 16.976 16.984
tddfpt 4 7.8 0.000 0.001 16.976 16.984
tddfpt_energies 4 8.8 0.000 0.001 16.807 16.808
mp_sum_d 8274 13.9 13.011 16.174 13.011 16.174
tddfpt_davidson_solver 8 9.8 0.003 0.004 15.172 15.172
tddfpt_compute_Aop_evects 34 10.8 0.000 0.000 15.044 15.044
transfer_rs2pw 1783 12.7 0.016 0.020 12.168 14.303
init_scf_loop 4 7.8 0.000 0.000 13.710 13.711
transfer_rs2pw_140 715 14.2 2.640 2.760 11.434 13.590
mp_sendrecv_dv 14264 14.7 9.244 11.475 9.244 11.475
fhxc_kernel 34 11.8 0.001 0.001 11.426 11.427
calculate_vxc_atom 317 11.9 0.309 0.770 11.156 11.157
gaVxcgb_GC 196 13.1 1.821 10.565 1.821 10.565
grid_collocate_task_list 356 11.3 3.414 9.965 3.414 9.965
integrate_v_rspace 196 12.9 0.005 0.005 5.491 9.281
xc_pw_divergence 196 14.1 0.003 0.003 8.553 9.245
calculate_rho_atom 710 13.0 4.586 8.633 4.586 8.634
transfer_pw2rs 1139 14.3 0.008 0.009 7.543 8.590
mp_sync 2247 15.0 5.431 8.314 5.431 8.314
transfer_pw2rs_140 551 14.7 2.266 2.379 7.121 8.137
sum_up_and_integrate 162 11.9 0.001 0.001 4.566 7.696
integrate_vhg0_rspace 351 12.1 0.156 0.954 6.548 7.638
put_rho0_on_grid 355 13.0 0.305 0.347 6.783 6.854
mp_waitall_1 211488 18.0 5.306 6.536 5.306 6.536
mp_alltoall_z22v 4969 19.1 4.143 5.054 4.143 5.054
-------------------------------------------------------------------------------
The number of warnings for this run is : 2
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2025-01-04 19:51:18.130
***** ** *** *** ** PROGRAM RAN ON cpn-q09-08-02.core.ccr.buffalo
** **** ****** PROGRAM RAN BY mreciopo
***** ** ** ** ** PROGRAM PROCESS ID 4153971
**** ** ******* ** PROGRAM STOPPED IN /projects/academic/alexeyak/miguelrec
io/TiO2/second_research/tests_scott/T
iO2_01/alpha
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