I am reposting my issue with the CP2K CPASSERT error that occurs when
running all-electron TD-DFT calculations on TiO2 systems (it seems my
previous message went unnoticed). Despite modifying several parameters as
recommended, the error persists. I’ve attached my input and log files for
reference.
I’d greatly appreciate any guidance or suggestions. I’m running out of
ideas to address this issue. Thank you in advance for your help!
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*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ task_list_methods.F:180 *
*******************************************************************************
===== Routine Calling Stack =====
7 generate_qs_task_list
6 tddfpt_build_tasklist
5 tddfpt_sub_env_init
4 tddfpt
3 qs_energies_properties
2 qs_energies
1 CP2K
87 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 4
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 2024-12-23 13:24:07.643
***** ** *** *** ** PROGRAM STARTED ON cpn-i15-04.core.ccr.buffalo.ed
** **** ****** PROGRAM STARTED BY mreciopo
***** ** ** ** ** PROGRAM PROCESS ID 203520
**** ** ******* ** PROGRAM STARTED IN /projects/academic/alexeyak/miguelrec
io/TiO2/second_research/TiO2_1/H2O_0/
step2_Exci_CAM_B3LYP/08/test_aligned/
all_electron/job1
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 Diag_libra-1800.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 coord-1800.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name Diag_libra-1800
GLOBAL| Run type ENERGY
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 4
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 6448Y
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 527848916 527848916 527848916 527848916
MEMORY| MemFree 510730876 510730876 510730876 510730876
MEMORY| Buffers 12616 12616 12616 12616
MEMORY| Cached 4445756 4445756 4445756 4445756
MEMORY| Slab 669592 669592 669592 669592
MEMORY| SReclaimable 174212 174212 174212 174212
MEMORY| MemLikelyFree 515363460 515363460 515363460 515363460
*** 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 NONE
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 NONE
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 NONE
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... 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 SPLINE2_SMOOTH
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: 8
QS| Density cutoff [a.u.]: 250.0
QS| Multi grid cutoff [a.u.]: 1) grid level 250.0
QS| 2) grid level 83.3
QS| 3) grid level 27.8
QS| 4) grid level 9.3
QS| 5) grid level 3.1
QS| 6) grid level 1.0
QS| 7) grid level 0.3
QS| 8) grid level 0.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 25.0
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 5.000000 5.002000 5.481500 22.0000 47.8670
2 2 O 8 5.000000 6.346000 4.518500 8.0000 15.9994
3 2 O 8 5.000000 3.654000 4.518500 8.0000 15.9994
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 300
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 500.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -96 95 Points: 192
PW_GRID| Bounds 2 -96 95 Points: 192
PW_GRID| Bounds 3 -96 95 Points: 192
PW_GRID| Volume element (a.u.^3) 0.9534E-03 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1769472.0 1769472 1769472
PW_GRID| G-Rays 9216.0 9216 9216
PW_GRID| Real Space Points 1769472.0 1769472 1769472
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 250.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -67 67 Points: 135
PW_GRID| Bounds 2 -67 67 Points: 135
PW_GRID| Bounds 3 -67 67 Points: 135
PW_GRID| Volume element (a.u.^3) 0.2743E-02 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 615093.8 615195 615060
PW_GRID| G-Rays 4556.2 4557 4556
PW_GRID| Real Space Points 615093.8 619650 601425
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 83.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -40 39 Points: 80
PW_GRID| Bounds 2 -40 39 Points: 80
PW_GRID| Bounds 3 -40 39 Points: 80
PW_GRID| Volume element (a.u.^3) 0.1318E-01 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 128000.0 128080 127920
PW_GRID| G-Rays 1600.0 1601 1599
PW_GRID| Real Space Points 128000.0 128000 128000
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 27.8
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.7406E-01 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 22781.2 22905 22680
PW_GRID| G-Rays 506.2 509 504
PW_GRID| Real Space Points 22781.2 24300 22275
PW_GRID| Information for grid number 5
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 9.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -12 12 Points: 25
PW_GRID| Bounds 2 -12 12 Points: 25
PW_GRID| Bounds 3 -12 12 Points: 25
PW_GRID| Volume element (a.u.^3) 0.4319 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3906.2 3925 3900
PW_GRID| G-Rays 156.2 157 156
PW_GRID| Real Space Points 3906.2 4375 3750
PW_GRID| Information for grid number 6
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 3.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -7 7 Points: 15
PW_GRID| Bounds 2 -7 7 Points: 15
PW_GRID| Bounds 3 -7 7 Points: 15
PW_GRID| Volume element (a.u.^3) 2.000 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 843.8 855 840
PW_GRID| G-Rays 56.2 57 56
PW_GRID| Real Space Points 843.8 900 675
PW_GRID| Information for grid number 7
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 1.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -4 4 Points: 9
PW_GRID| Bounds 2 -4 4 Points: 9
PW_GRID| Bounds 3 -4 4 Points: 9
PW_GRID| Volume element (a.u.^3) 9.257 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 182.2 189 180
PW_GRID| G-Rays 20.2 21 20
PW_GRID| Real Space Points 182.2 243 162
PW_GRID| Information for grid number 8
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -3 2 Points: 6
PW_GRID| Bounds 2 -3 2 Points: 6
PW_GRID| Bounds 3 -3 2 Points: 6
PW_GRID| Volume element (a.u.^3) 31.24 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 54.0 54 54
PW_GRID| G-Rays 9.0 9 9
PW_GRID| Real Space Points 54.0 72 36
PW_GRID| Information for grid number 9
PW_GRID| Number of the reference grid 2
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 0.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -2 1 Points: 4
PW_GRID| Bounds 2 -2 1 Points: 4
PW_GRID| Bounds 3 -2 1 Points: 4
PW_GRID| Volume element (a.u.^3) 105.4 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 16.0 28 8
PW_GRID| G-Rays 4.0 7 2
PW_GRID| Real Space Points 16.0 16 16
POISSON| Solver Martyna-Tuckerman (MT)
POISSON| MT| Alpha 7.000
POISSON| MT| Relative cutoff 2.0
POISSON| Periodicity NONE
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -67 67 Points: 135
RS_GRID| Bounds 2 -67 67 Points: 135
RS_GRID| Bounds 3 -67 67 Points: 135
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -40 39 Points: 80
RS_GRID| Bounds 2 -40 39 Points: 80
RS_GRID| Bounds 3 -40 39 Points: 80
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -12 12 Points: 25
RS_GRID| Bounds 2 -12 12 Points: 25
RS_GRID| Bounds 3 -12 12 Points: 25
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 6
RS_GRID| Bounds 1 -7 7 Points: 15
RS_GRID| Bounds 2 -7 7 Points: 15
RS_GRID| Bounds 3 -7 7 Points: 15
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 7
RS_GRID| Bounds 1 -4 4 Points: 9
RS_GRID| Bounds 2 -4 4 Points: 9
RS_GRID| Bounds 3 -4 4 Points: 9
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 8
RS_GRID| Bounds 1 -3 2 Points: 6
RS_GRID| Bounds 2 -3 2 Points: 6
RS_GRID| Bounds 3 -3 2 Points: 6
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 9
RS_GRID| Bounds 1 -2 1 Points: 4
RS_GRID| Bounds 2 -2 1 Points: 4
RS_GRID| Bounds 3 -2 1 Points: 4
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.2000000000
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 periodic shells considered: NONE
HFX_INFO| Number of periodic cells considered: NONE
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
*** WARNING in qs_initial_guess.F:306 :: User requested to restart the ***
*** wavefunction from the file named: Diag_libra-1799-RESTART.wfn. This ***
*** file does not exist. Please check the existence of the file or change ***
*** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation ***
*** continues using ATOMIC 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 38.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 780
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 428168758
HFX_MEM_INFO| Number of sph. ERI's calculated: 34595359
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 34595359
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| Est. max. program size after HFX [MiB]: 817
1 NoMix/Diag. 0.30E+00 6.0 1.27190331 -997.4355246394 -9.97E+02
2 Broy./Diag. 0.30E+00 0.8 0.24972564 -997.6636158907 -2.28E-01
3 Broy./Diag. 0.30E+00 0.8 0.19808628 -994.9814927763 2.68E+00
4 Broy./Diag. 0.30E+00 0.8 0.16499568 -997.6308775518 -2.65E+00
5 Broy./Diag. 0.30E+00 0.8 0.09849218 -997.5063195221 1.25E-01
6 Broy./Diag. 0.30E+00 0.9 0.07265799 -997.6953122954 -1.89E-01
7 Broy./Diag. 0.30E+00 0.8 0.05834393 -997.4082621152 2.87E-01
8 Broy./Diag. 0.30E+00 0.9 0.03227230 -997.5498143853 -1.42E-01
9 Broy./Diag. 0.30E+00 0.9 0.02438164 -997.4792894967 7.05E-02
10 Broy./Diag. 0.30E+00 0.9 0.01187956 -997.4399647321 3.93E-02
11 Broy./Diag. 0.30E+00 0.9 0.01040027 -997.4875110552 -4.75E-02
12 Broy./Diag. 0.30E+00 0.9 0.00418116 -997.4884994776 -9.88E-04
13 Broy./Diag. 0.30E+00 0.9 0.00409158 -997.5341570756 -4.57E-02
14 Broy./Diag. 0.30E+00 0.9 0.00416874 -997.5010344454 3.31E-02
15 Broy./Diag. 0.30E+00 0.9 0.00367268 -997.5003463760 6.88E-04
16 Broy./Diag. 0.30E+00 0.9 0.00325196 -997.4973337533 3.01E-03
17 Broy./Diag. 0.30E+00 0.9 0.00257652 -997.5036036186 -6.27E-03
18 Broy./Diag. 0.30E+00 0.9 0.00197264 -997.5023087638 1.29E-03
19 Broy./Diag. 0.30E+00 0.9 0.00160730 -997.5017902290 5.19E-04
20 Broy./Diag. 0.30E+00 0.9 0.00105285 -997.5026203411 -8.30E-04
21 Broy./Diag. 0.30E+00 1.0 0.00101057 -997.5034246836 -8.04E-04
22 Broy./Diag. 0.30E+00 1.0 0.00060877 -997.5040508757 -6.26E-04
23 Broy./Diag. 0.30E+00 1.0 0.00051215 -997.5034341115 6.17E-04
24 Broy./Diag. 0.30E+00 1.0 0.00039997 -997.5038740189 -4.40E-04
25 Broy./Diag. 0.30E+00 1.0 0.00031896 -997.5031788369 6.95E-04
26 Broy./Diag. 0.30E+00 1.0 0.00028223 -997.5035462589 -3.67E-04
27 Broy./Diag. 0.30E+00 1.0 0.00021235 -997.5031977908 3.48E-04
28 Broy./Diag. 0.30E+00 1.0 0.00017816 -997.5034115174 -2.14E-04
29 Broy./Diag. 0.30E+00 1.0 0.00012963 -997.5032271582 1.84E-04
30 Broy./Diag. 0.30E+00 1.0 0.00009522 -997.5032739335 -4.68E-05
31 Broy./Diag. 0.30E+00 1.0 0.00006931 -997.5032392688 3.47E-05
32 Broy./Diag. 0.30E+00 1.0 0.00004669 -997.5032236000 1.57E-05
33 Broy./Diag. 0.30E+00 1.0 0.00003405 -997.5032548928 -3.13E-05
34 Broy./Diag. 0.30E+00 1.0 0.00002374 -997.5032374960 1.74E-05
35 Broy./Diag. 0.30E+00 1.0 0.00003089 -997.5033211432 -8.36E-05
36 Broy./Diag. 0.30E+00 1.0 0.00003618 -997.5032454603 7.57E-05
37 Broy./Diag. 0.30E+00 1.1 0.00003441 -997.5033304370 -8.50E-05
38 Broy./Diag. 0.30E+00 1.0 0.00003429 -997.5032721440 5.83E-05
39 Broy./Diag. 0.30E+00 1.0 0.00002981 -997.5032951245 -2.30E-05
40 Broy./Diag. 0.30E+00 1.0 0.00002763 -997.5032661106 2.90E-05
41 Broy./Diag. 0.30E+00 1.1 0.00002505 -997.5032785504 -1.24E-05
42 Broy./Diag. 0.30E+00 1.0 0.00002672 -997.5032370894 4.15E-05
43 Broy./Diag. 0.30E+00 1.0 0.00005221 -997.5033222022 -8.51E-05
44 Broy./Diag. 0.30E+00 1.0 0.00003892 -997.5032498519 7.24E-05
45 Broy./Diag. 0.30E+00 1.0 0.00002726 -997.5033094281 -5.96E-05
46 Broy./Diag. 0.30E+00 1.0 0.00001883 -997.5032289325 8.05E-05
47 Broy./Diag. 0.30E+00 1.0 0.00001135 -997.5032618279 -3.29E-05
48 Broy./Diag. 0.30E+00 1.0 0.00001403 -997.5032461095 1.57E-05
49 Broy./Diag. 0.30E+00 1.0 0.00001672 -997.5032841303 -3.80E-05
50 Broy./Diag. 0.30E+00 1.0 0.00001461 -997.5032839704 1.60E-07
51 Broy./Diag. 0.30E+00 1.0 0.00001457 -997.5032853668 -1.40E-06
52 Broy./Diag. 0.30E+00 1.1 0.00001306 -997.5032835852 1.78E-06
53 Broy./Diag. 0.30E+00 1.0 0.00000858 -997.5032772347 6.35E-06
54 Broy./Diag. 0.30E+00 1.0 0.00000899 -997.5032809882 -3.75E-06
55 Broy./Diag. 0.30E+00 1.0 0.00000415 -997.5032751075 5.88E-06
56 Broy./Diag. 0.30E+00 1.0 0.00000865 -997.5032736882 1.42E-06
57 Broy./Diag. 0.30E+00 1.0 0.00000384 -997.5032656183 8.07E-06
58 Broy./Diag. 0.30E+00 1.0 0.00000496 -997.5032659528 -3.34E-07
59 Broy./Diag. 0.30E+00 1.1 0.00000343 -997.5032648200 1.13E-06
60 Broy./Diag. 0.30E+00 1.0 0.00000137 -997.5032680816 -3.26E-06
61 Broy./Diag. 0.30E+00 1.0 0.00000515 -997.5032634779 4.60E-06
62 Broy./Diag. 0.30E+00 1.0 0.00000225 -997.5032767548 -1.33E-05
63 Broy./Diag. 0.30E+00 1.1 0.00000210 -997.5032693793 7.38E-06
64 Broy./Diag. 0.30E+00 1.0 0.00000279 -997.5032693135 6.58E-08
65 Broy./Diag. 0.30E+00 1.1 0.00000201 -997.5032698701 -5.57E-07
66 Broy./Diag. 0.30E+00 1.0 0.00000227 -997.5032698088 6.13E-08
67 Broy./Diag. 0.30E+00 1.1 0.00000120 -997.5032705675 -7.59E-07
68 Broy./Diag. 0.30E+00 1.0 0.00000125 -997.5032701021 4.65E-07
69 Broy./Diag. 0.30E+00 1.0 0.00000078 -997.5032707332 -6.31E-07
70 Broy./Diag. 0.30E+00 1.0 0.00000073 -997.5032703031 4.30E-07
71 Broy./Diag. 0.30E+00 1.0 0.00000050 -997.5032706634 -3.60E-07
72 Broy./Diag. 0.30E+00 1.0 0.00000041 -997.5032705080 1.55E-07
73 Broy./Diag. 0.30E+00 1.0 0.00000026 -997.5032708187 -3.11E-07
74 Broy./Diag. 0.30E+00 1.0 0.00000012 -997.5032703163 5.02E-07
75 Broy./Diag. 0.30E+00 1.0 0.00000011 -997.5032708963 -5.80E-07
76 Broy./Diag. 0.30E+00 1.1 0.00000023 -997.5032701827 7.14E-07
77 Broy./Diag. 0.30E+00 1.0 0.00000015 -997.5032703410 -1.58E-07
78 Broy./Diag. 0.30E+00 1.0 0.00000015 -997.5032702983 4.27E-08
79 Broy./Diag. 0.30E+00 1.0 0.00000011 -997.5032702845 1.38E-08
80 Broy./Diag. 0.30E+00 1.1 0.00000009 -997.5032703034 -1.90E-08
*** SCF run converged in 80 steps ***
Electronic density on regular grids: -24.4287363427 13.5712636573
Core density on regular grids: 38.0000000000 0.0000000000
Hard and soft densities (Lebedev): -55.4089242867 -41.8376603641
Total Rho_soft + Rho1_hard - Rho1_soft -38.0000002653
Total charge density (r-space): -0.0000002653
Total Rho_soft + Rho0_soft (g-space): -0.0000003614
Overlap energy of the core charge distribution: 0.00000000060469
Self energy of the core charge distribution: -505.11992260983453
Core Hamiltonian energy: -521.90516315446325
Hartree energy: 91.30175333794963
Exchange-correlation energy: -10.33123436384539
Hartree-Fock Exchange energy: -11.46451442973080
Dispersion energy: -0.00039129514165
GAPW| Exc from hard and soft atomic rho1: -34.92532623665417
GAPW| local Eh = 1 center integrals: -5.05847155229758
Total energy: -997.50327030341305
Calculate PDOS at iteration step 0
---- PDOS: start iteration on the KS states ---
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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 20 39
PW_GRID| Information for grid number 170
PW_GRID| Grid distributed over 4 processors
PW_GRID| Real space group dimensions 4 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 700.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -112 112 Points: 225
PW_GRID| Bounds 2 -112 112 Points: 225
PW_GRID| Bounds 3 -112 112 Points: 225
PW_GRID| Volume element (a.u.^3) 0.5924E-03 Volume (a.u.^3) 6748.3346
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2847656.2 2847825 2847600
PW_GRID| G-Rays 12656.2 12657 12656
PW_GRID| Real Space Points 2847656.2 2885625 2835000
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* ___ *
* / \ *
* [ABORT] *
* \___/ CPASSERT failed *
* | *
* O/| *
* /| | *
* / \ task_list_methods.F:180 *
*******************************************************************************
===== Routine Calling Stack =====
7 generate_qs_task_list
6 tddfpt_build_tasklist
5 tddfpt_sub_env_init
4 tddfpt
3 qs_energies_properties
2 qs_energies
1 CP2K
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