Hi All,
I am attempting to perform a TD-DFT calculation with a hybrid functional (I
have tried PBE0 and CAM-B3LYP) for a (TiO2)35(H2O)17 system.
Using the PBE functional, the calculation proceeded without issues.
However, when applying hybrid functionals, I encountered the following
error message:
HFX_MEM_INFO| Est. max. program size before HFX [MiB]:
7115
*** WARNING in hfx_energy_potential.F:592 :: The Kohn Sham matrix is not
***
*** 100% occupied. This may result in incorrect Hartree-Fock results. Try
***
*** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For
***
*** more information see FAQ: https://www.cp2k.org/faq:hfx_eps_warning
***
I have significantly reduced the values of both EPS_PGF_ORB and
EPS_FILTER_MATRIX as suggested, but the error persists.
Is there anything else I could try to resolve this issue?
For reference, I have attached my input and output .log files.
Thank you in advance for your assistance!
Best regards,
Miguel
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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 72 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 4
DBCSR| OMP: Current number of threads 5
DBCSR| OMP: Max number of threads 5
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-01-16 12:40:43.961
***** ** *** *** ** PROGRAM STARTED ON servhpccl0120
** **** ****** PROGRAM STARTED BY resh000319
***** ** ** ** ** PROGRAM PROCESS ID 113306
**** ** ******* ** PROGRAM STARTED IN /home/resh000319/3517faceted/pbe0/job
1
CP2K| version string: CP2K version 2023.1
CP2K| source code revision number: git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc parallel scalapack xsmm plumed2 libvori
CP2K| libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Tue Nov 19 10:35:02 CET 2024
CP2K| Program compiled on SERVLoginNAS.localdomain
CP2K| Program compiled for Linux-x86-64-foss
CP2K| Data directory path /opt/shared/apps/CP2K/2023.1-foss-2023a/data
CP2K| Input file name Diag_libra-1500.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-1500.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name Diag_libra-1500
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ScaLAPACK
GLOBAL| DGEMM library BLAS
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
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 5
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) CPU E5-2640 v4 @ 2.40GHz
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 131784456 131784456 131784456 131784456
MEMORY| MemFree 103016916 103016916 103016916 103016916
MEMORY| Buffers 131084 131084 131084 131084
MEMORY| Cached 22458504 22458504 22458504 22458504
MEMORY| Slab 1929340 1929340 1929340 1929340
MEMORY| SReclaimable 723116 723116 723116 723116
MEMORY| MemLikelyFree 126329620 126329620 126329620 126329620
*** 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]: 27000.000000
CELL_TOP| Vector a [angstrom 30.000 0.000 0.000 |a| = 30.000000
CELL_TOP| Vector b [angstrom 0.000 30.000 0.000 |b| = 30.000000
CELL_TOP| Vector c [angstrom 0.000 0.000 30.000 |c| = 30.000000
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]: 27000.000000
CELL| Vector a [angstrom]: 30.000 0.000 0.000 |a| = 30.000000
CELL| Vector b [angstrom]: 0.000 30.000 0.000 |b| = 30.000000
CELL| Vector c [angstrom]: 0.000 0.000 30.000 |c| = 30.000000
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]: 27000.000000
CELL_REF| Vector a [angstrom 30.000 0.000 0.000 |a| = 30.000000
CELL_REF| Vector b [angstrom 0.000 30.000 0.000 |b| = 30.000000
CELL_REF| Vector c [angstrom 0.000 0.000 30.000 |c| = 30.000000
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 (2000-2022) **
** 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: 1.2170
vdW POTENTIAL| s8 Scaling Factor: 0.7220
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
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-30
QS| eps_filter_matrix: 1.0E-30
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: O Number of atoms: 87
Orbital Basis Set DZVP-MOLOPT-PBE0-GTH-q6
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 10.340824 -0.389977
3.648643 -0.175590
1.255036 0.325195
0.439367 0.217208
0.142955 0.036860
1 2 3s 10.340824 0.439751
3.648643 0.252390
1.255036 -0.403214
0.439367 -0.041268
0.142955 0.198772
1 3 3px 10.340824 -1.565341
3.648643 -1.418802
1.255036 -0.719847
0.439367 -0.210399
0.142955 -0.027187
1 3 3py 10.340824 -1.565341
3.648643 -1.418802
1.255036 -0.719847
0.439367 -0.210399
0.142955 -0.027187
1 3 3pz 10.340824 -1.565341
3.648643 -1.418802
1.255036 -0.719847
0.439367 -0.210399
0.142955 -0.027187
1 4 4px 10.340824 1.698128
3.648643 1.264183
1.255036 0.854862
0.439367 -0.008113
0.142955 -0.117568
1 4 4py 10.340824 1.698128
3.648643 1.264183
1.255036 0.854862
0.439367 -0.008113
0.142955 -0.117568
1 4 4pz 10.340824 1.698128
3.648643 1.264183
1.255036 0.854862
0.439367 -0.008113
0.142955 -0.117568
1 5 4dx2 10.340824 -0.011152
3.648643 0.593882
1.255036 1.364830
0.439367 0.210109
0.142955 -0.000900
1 5 4dxy 10.340824 -0.019316
3.648643 1.028633
1.255036 2.363955
0.439367 0.363920
0.142955 -0.001559
1 5 4dxz 10.340824 -0.019316
3.648643 1.028633
1.255036 2.363955
0.439367 0.363920
0.142955 -0.001559
1 5 4dy2 10.340824 -0.011152
3.648643 0.593882
1.255036 1.364830
0.439367 0.210109
0.142955 -0.000900
1 5 4dyz 10.340824 -0.019316
3.648643 1.028633
1.255036 2.363955
0.439367 0.363920
0.142955 -0.001559
1 5 4dz2 10.340824 -0.011152
3.648643 0.593882
1.255036 1.364830
0.439367 0.210109
0.142955 -0.000900
Atomic covalent radius [Angstrom]: 0.730
Atomic van der Waals radius [Angstrom]: 1.520
GTH Potential information for GTH-PBE0-q6
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 8.214783
Electronic configuration (s p d ...): 2 4 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.246710 -16.655333 2.508548
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.221002 18.343705
2. Atomic kind: Ti Number of atoms: 35
Orbital Basis Set DZVP-MOLOPT-PBE0-GTH-q12
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 21
Number of spherical basis functions: 19
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.977713 0.090257
3.664768 0.467408
1.398164 -0.494855
0.550098 -0.336866
0.203872 0.083997
0.058095 0.064239
1 2 3s 5.977713 -0.145905
3.664768 -0.553922
1.398164 0.385771
0.550098 0.089917
0.203872 0.075222
0.058095 0.034631
1 3 4s 5.977713 0.203519
3.664768 0.478111
1.398164 0.009550
0.550098 0.297694
0.203872 -0.443534
0.058095 0.135202
1 4 3px 5.977713 -2.332746
3.664768 1.036167
1.398164 0.998914
0.550098 0.239619
0.203872 0.044692
0.058095 0.007193
1 4 3py 5.977713 -2.332746
3.664768 1.036167
1.398164 0.998914
0.550098 0.239619
0.203872 0.044692
0.058095 0.007193
1 4 3pz 5.977713 -2.332746
3.664768 1.036167
1.398164 0.998914
0.550098 0.239619
0.203872 0.044692
0.058095 0.007193
1 5 4px 5.977713 0.737501
3.664768 -0.332747
1.398164 -0.656790
0.550098 -0.171641
0.203872 0.117845
0.058095 0.024828
1 5 4py 5.977713 0.737501
3.664768 -0.332747
1.398164 -0.656790
0.550098 -0.171641
0.203872 0.117845
0.058095 0.024828
1 5 4pz 5.977713 0.737501
3.664768 -0.332747
1.398164 -0.656790
0.550098 -0.171641
0.203872 0.117845
0.058095 0.024828
1 6 4dx2 5.977713 3.463494
3.664768 2.422358
1.398164 1.040138
0.550098 0.211602
0.203872 0.033553
0.058095 0.000811
1 6 4dxy 5.977713 5.998948
3.664768 4.195647
1.398164 1.801572
0.550098 0.366506
0.203872 0.058115
0.058095 0.001405
1 6 4dxz 5.977713 5.998948
3.664768 4.195647
1.398164 1.801572
0.550098 0.366506
0.203872 0.058115
0.058095 0.001405
1 6 4dy2 5.977713 3.463494
3.664768 2.422358
1.398164 1.040138
0.550098 0.211602
0.203872 0.033553
0.058095 0.000811
1 6 4dyz 5.977713 5.998948
3.664768 4.195647
1.398164 1.801572
0.550098 0.366506
0.203872 0.058115
0.058095 0.001405
1 6 4dz2 5.977713 3.463494
3.664768 2.422358
1.398164 1.040138
0.550098 0.211602
0.203872 0.033553
0.058095 0.000811
1 7 5dx2 5.977713 -2.230497
3.664768 -1.345932
1.398164 -0.558559
0.550098 -0.220086
0.203872 0.054990
0.058095 0.007234
1 7 5dxy 5.977713 -3.863334
3.664768 -2.331223
1.398164 -0.967452
0.550098 -0.381201
0.203872 0.095246
0.058095 0.012529
1 7 5dxz 5.977713 -3.863334
3.664768 -2.331223
1.398164 -0.967452
0.550098 -0.381201
0.203872 0.095246
0.058095 0.012529
1 7 5dy2 5.977713 -2.230497
3.664768 -1.345932
1.398164 -0.558559
0.550098 -0.220086
0.203872 0.054990
0.058095 0.007234
1 7 5dyz 5.977713 -3.863334
3.664768 -2.331223
1.398164 -0.967452
0.550098 -0.381201
0.203872 0.095246
0.058095 0.012529
1 7 5dz2 5.977713 -2.230497
3.664768 -1.345932
1.398164 -0.558559
0.550098 -0.220086
0.203872 0.054990
0.058095 0.007234
Atomic covalent radius [Angstrom]: 1.320
Atomic van der Waals radius [Angstrom]: 1.760
GTH Potential information for GTH-PBE0-q12
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 3.450455
Electronic configuration (s p d ...): 4 6 2 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.380668 8.819818 -0.403147
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.327744 2.559462 3.692976
3.692976 -4.594055
1 0.277983 -4.573307 8.870874
8.870874 -10.486130
2 0.244149 -9.406651
3. Atomic kind: H Number of atoms: 34
Orbital Basis Set DZVP-MOLOPT-PBE0-GTH-q1
Number of orbital shell sets: 1
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 9.403766 0.123674
2.192362 0.168611
0.707857 0.149725
0.374957 0.108856
0.151426 0.065049
1 2 3s 9.403766 -0.608614
2.192362 -1.030992
0.707857 -0.715321
0.374957 0.952708
0.151426 -0.195383
1 3 3px 9.403766 -1.346673
2.192362 0.842999
0.707857 0.270790
0.374957 0.128277
0.151426 0.052890
1 3 3py 9.403766 -1.346673
2.192362 0.842999
0.707857 0.270790
0.374957 0.128277
0.151426 0.052890
1 3 3pz 9.403766 -1.346673
2.192362 0.842999
0.707857 0.270790
0.374957 0.128277
0.151426 0.052890
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 3
- Atoms: 156
- Shell sets: 156
- Shells: 782
- Primitive Cartesian functions: 815
- Cartesian basis functions: 2123
- Spherical basis functions: 1966
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 3
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 O 8 13.442000 14.298000 4.268500 6.0000 15.9994
2 2 Ti 22 12.663000 13.059000 10.648500 12.0000 47.8670
3 2 Ti 22 12.983000 11.227000 12.998500 12.0000 47.8670
4 1 O 8 13.096000 13.099000 12.630500 6.0000 15.9994
5 1 O 8 12.852000 11.272000 14.974500 6.0000 15.9994
6 1 O 8 12.737000 11.188000 11.099500 6.0000 15.9994
7 1 O 8 12.697000 13.106000 8.748500 6.0000 15.9994
8 1 O 8 11.014000 11.727000 13.358500 6.0000 15.9994
9 2 Ti 22 16.365000 13.005000 10.623500 12.0000 47.8670
10 2 Ti 22 14.508000 12.802000 8.339500 12.0000 47.8670
11 2 Ti 22 16.573000 11.387000 12.977500 12.0000 47.8670
12 1 O 8 16.649000 13.197000 12.645500 6.0000 15.9994
13 1 O 8 14.533000 13.085000 10.334500 6.0000 15.9994
14 1 O 8 16.362000 11.150000 15.617500 6.0000 15.9994
15 1 O 8 16.688000 11.288000 11.181500 6.0000 15.9994
16 1 O 8 14.220000 12.788000 6.402500 6.0000 15.9994
17 1 O 8 16.337000 12.724000 8.834500 6.0000 15.9994
18 1 O 8 14.864000 11.216000 13.508500 6.0000 15.9994
19 1 O 8 18.041000 10.953000 13.885500 6.0000 15.9994
20 2 Ti 22 12.902000 16.773000 10.347500 12.0000 47.8670
21 2 Ti 22 12.955000 14.990000 12.804500 12.0000 47.8670
22 1 O 8 12.968000 16.789000 12.368500 6.0000 15.9994
23 1 O 8 12.828000 15.090000 14.786500 6.0000 15.9994
24 1 O 8 12.703000 14.941000 10.894500 6.0000 15.9994
25 1 O 8 12.822000 16.503000 8.497500 6.0000 15.9994
26 1 O 8 11.064000 14.962000 13.101500 6.0000 15.9994
27 2 Ti 22 13.823000 14.615000 6.041500 12.0000 47.8670
28 2 Ti 22 16.679000 16.637000 10.341500 12.0000 47.8670
29 2 Ti 22 14.660000 16.705000 8.018500 12.0000 47.8670
30 2 Ti 22 16.693000 15.082000 12.919500 12.0000 47.8670
31 1 O 8 14.730000 14.760000 7.756500 6.0000 15.9994
32 1 O 8 16.369000 16.821000 12.321500 6.0000 15.9994
33 1 O 8 14.742000 16.650000 9.921500 6.0000 15.9994
34 1 O 8 16.538000 14.863000 14.921500 6.0000 15.9994
35 1 O 8 16.603000 14.821000 10.875500 6.0000 15.9994
36 1 O 8 14.251000 16.458000 6.064500 6.0000 15.9994
37 1 O 8 16.566000 16.819000 8.307500 6.0000 15.9994
38 1 O 8 14.783000 14.999000 13.300500 6.0000 15.9994
39 1 O 8 18.478000 15.187000 13.549500 6.0000 15.9994
40 2 Ti 22 12.822000 18.642000 12.688500 12.0000 47.8670
41 1 O 8 12.941000 18.838000 14.699500 6.0000 15.9994
42 1 O 8 12.573000 18.495000 10.869500 6.0000 15.9994
43 1 O 8 11.064000 19.195000 13.150500 6.0000 15.9994
44 2 Ti 22 16.650000 18.679000 12.578500 12.0000 47.8670
45 1 O 8 16.643000 18.778000 14.503500 6.0000 15.9994
46 1 O 8 16.641000 18.534000 10.659500 6.0000 15.9994
47 1 O 8 14.673000 18.826000 12.980500 6.0000 15.9994
48 1 O 8 18.520000 18.433000 13.030500 6.0000 15.9994
49 2 Ti 22 10.757000 11.611000 15.197500 12.0000 47.8670
50 2 Ti 22 12.538000 14.108000 19.856500 12.0000 47.8670
51 2 Ti 22 10.900000 13.533000 17.500500 12.0000 47.8670
52 1 O 8 10.872000 11.791000 17.055500 6.0000 15.9994
53 1 O 8 12.762000 14.255000 21.663500 6.0000 15.9994
54 1 O 8 10.790000 13.589000 19.316500 6.0000 15.9994
55 1 O 8 10.563000 13.557000 15.538500 6.0000 15.9994
56 1 O 8 12.661000 13.714000 17.926500 6.0000 15.9994
57 2 Ti 22 14.547000 11.416000 15.612500 12.0000 47.8670
58 2 Ti 22 16.238000 13.809000 20.131500 12.0000 47.8670
59 2 Ti 22 14.513000 13.448000 17.709500 12.0000 47.8670
60 1 O 8 14.299000 11.560000 17.427500 6.0000 15.9994
61 1 O 8 16.433000 13.789000 21.957500 6.0000 15.9994
62 1 O 8 14.410000 13.696000 19.703500 6.0000 15.9994
63 1 O 8 14.625000 13.254000 15.757500 6.0000 15.9994
64 1 O 8 16.305000 13.248000 18.272500 6.0000 15.9994
65 2 Ti 22 18.218000 11.184000 15.653500 12.0000 47.8670
66 2 Ti 22 18.119000 13.313000 17.874500 12.0000 47.8670
67 1 O 8 18.551000 11.534000 17.755500 6.0000 15.9994
68 1 O 8 18.153000 13.582000 19.743500 6.0000 15.9994
69 1 O 8 18.553000 13.073000 15.911500 6.0000 15.9994
70 2 Ti 22 10.960000 15.312000 14.984500 12.0000 47.8670
71 2 Ti 22 13.025000 17.373000 20.294500 12.0000 47.8670
72 2 Ti 22 11.306000 17.036000 18.016500 12.0000 47.8670
73 2 Ti 22 13.539000 15.231000 23.014500 12.0000 47.8670
74 1 O 8 10.784000 15.457000 17.075500 6.0000 15.9994
75 1 O 8 13.461000 16.710000 21.899500 6.0000 15.9994
76 1 O 8 11.608000 18.141000 19.526500 6.0000 15.9994
77 1 O 8 14.068000 13.432000 23.835500 6.0000 15.9994
78 1 O 8 12.290000 15.895000 19.484500 6.0000 15.9994
79 1 O 8 10.582000 17.065000 14.651500 6.0000 15.9994
80 1 O 8 13.064000 17.270000 17.442500 6.0000 15.9994
81 2 Ti 22 14.678000 15.058000 15.181500 12.0000 47.8670
82 2 Ti 22 16.554000 17.522000 19.948500 12.0000 47.8670
83 2 Ti 22 14.871000 17.191000 17.436500 12.0000 47.8670
84 2 Ti 22 17.044000 15.666000 22.284500 12.0000 47.8670
85 1 O 8 14.785000 15.218000 17.145500 6.0000 15.9994
86 1 O 8 16.885000 17.505000 21.898500 6.0000 15.9994
87 1 O 8 14.672000 17.502000 19.510500 6.0000 15.9994
88 1 O 8 17.725000 14.835000 23.849500 6.0000 15.9994
89 1 O 8 16.313000 15.703000 20.386500 6.0000 15.9994
90 1 O 8 14.878000 16.910000 15.373500 6.0000 15.9994
91 1 O 8 16.651000 17.194000 17.934500 6.0000 15.9994
92 1 O 8 15.423000 15.515000 23.265500 6.0000 15.9994
93 2 Ti 22 18.366000 15.039000 15.385500 12.0000 47.8670
94 2 Ti 22 18.530000 17.043000 17.651500 12.0000 47.8670
95 1 O 8 18.406000 15.048000 17.300500 6.0000 15.9994
96 1 O 8 18.379000 17.115000 19.605500 6.0000 15.9994
97 1 O 8 18.458000 16.876000 15.687500 6.0000 15.9994
98 2 Ti 22 11.019000 18.785000 15.172500 12.0000 47.8670
99 1 O 8 10.714000 18.352000 16.893500 6.0000 15.9994
100 2 Ti 22 14.808000 18.718000 14.950500 12.0000 47.8670
101 1 O 8 14.937000 18.946000 16.804500 6.0000 15.9994
102 2 Ti 22 18.524000 18.743000 14.986500 12.0000 47.8670
103 1 O 8 18.432000 18.946000 17.006500 6.0000 15.9994
104 2 Ti 22 15.981000 13.685000 23.960500 12.0000 47.8670
105 1 O 8 16.578000 12.023000 24.235500 6.0000 15.9994
106 3 H 1 16.885000 11.222000 24.452500 1.0000 1.0079
107 1 O 8 15.789000 14.136000 25.739500 6.0000 15.9994
108 3 H 1 15.504000 14.375000 26.583500 1.0000 1.0079
109 3 H 1 13.297000 14.039000 3.416500 1.0000 1.0079
110 1 O 8 12.264000 14.673000 7.176500 6.0000 15.9994
111 3 H 1 12.384000 15.506000 7.889500 1.0000 1.0079
112 1 O 8 20.341000 18.594000 14.740500 6.0000 15.9994
113 3 H 1 21.182000 18.543000 15.059500 1.0000 1.0079
114 3 H 1 18.318000 19.817000 17.267500 1.0000 1.0079
115 1 O 8 19.170000 9.642000 16.134500 6.0000 15.9994
116 3 H 1 19.572000 8.854000 16.201500 1.0000 1.0079
117 3 H 1 18.878000 10.735000 18.015500 1.0000 1.0079
118 1 O 8 9.441000 10.451000 15.022500 6.0000 15.9994
119 3 H 1 8.758000 9.864000 14.984500 1.0000 1.0079
120 3 H 1 10.726000 12.131000 12.543500 1.0000 1.0079
121 3 H 1 10.256000 19.349000 12.834500 1.0000 1.0079
122 1 O 8 10.141000 20.400000 15.169500 6.0000 15.9994
123 3 H 1 9.749000 21.228000 15.214500 1.0000 1.0079
124 3 H 1 18.412000 14.730000 24.419500 1.0000 1.0079
125 1 O 8 18.634000 15.460000 21.296500 6.0000 15.9994
126 3 H 1 18.872000 14.654000 20.798500 1.0000 1.0079
127 1 O 8 16.406000 19.424000 20.077500 6.0000 15.9994
128 3 H 1 16.235000 20.129000 19.536500 1.0000 1.0079
129 3 H 1 16.973000 18.353000 22.276500 1.0000 1.0079
130 3 H 1 18.757000 16.500000 20.343500 1.0000 1.0079
131 1 O 8 20.364000 16.840000 17.528500 6.0000 15.9994
132 3 H 1 21.242000 16.987000 17.414500 1.0000 1.0079
133 1 O 8 14.455000 18.541000 7.692500 6.0000 15.9994
134 3 H 1 13.921000 19.353000 7.786500 1.0000 1.0079
135 3 H 1 14.199000 17.338000 5.777500 1.0000 1.0079
136 3 H 1 17.278000 16.936000 7.806500 1.0000 1.0079
137 1 O 8 18.513000 16.677000 10.282500 6.0000 15.9994
138 3 H 1 19.384000 16.595000 10.570500 1.0000 1.0079
139 1 O 8 16.755000 20.579000 12.387500 6.0000 15.9994
140 3 H 1 17.123000 21.410000 12.463500 1.0000 1.0079
141 3 H 1 16.667000 19.388000 10.206500 1.0000 1.0079
142 1 O 8 18.523000 20.640000 15.028500 6.0000 15.9994
143 3 H 1 18.859000 21.422000 15.180500 1.0000 1.0079
144 3 H 1 19.347000 18.197000 12.761500 1.0000 1.0079
145 3 H 1 14.195000 11.862000 6.111500 1.0000 1.0079
146 1 O 8 14.361000 10.954000 8.322500 6.0000 15.9994
147 3 H 1 14.738000 10.110000 8.464500 1.0000 1.0079
148 1 O 8 10.929000 13.189000 11.313500 6.0000 15.9994
149 3 H 1 10.645000 13.825000 11.981500 1.0000 1.0079
150 3 H 1 12.218000 13.830000 7.866500 1.0000 1.0079
151 3 H 1 12.847000 10.528000 10.502500 1.0000 1.0079
152 1 O 8 12.850000 9.404000 13.053500 6.0000 15.9994
153 3 H 1 12.433000 8.578000 13.005500 1.0000 1.0079
154 1 O 8 12.511000 15.636000 24.391500 6.0000 15.9994
155 3 H 1 11.806000 16.019000 24.806500 1.0000 1.0079
156 3 H 1 13.464000 12.694000 23.937500 1.0000 1.0079
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 1500
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
added MOs 200 0
--------------------------------------------------------
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.] 280.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -216 215 Points: 432
PW_GRID| Bounds 2 -216 215 Points: 432
PW_GRID| Bounds 3 -216 215 Points: 432
PW_GRID| Volume element (a.u.^3) 0.2260E-02 Volume (a.u.^3) 182205.0337
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 20155392.0 20155392 20155392
PW_GRID| G-Rays 46656.0 46656 46656
PW_GRID| Real Space Points 20155392.0 20155392 20155392
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.] 140.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -160 159 Points: 320
PW_GRID| Bounds 2 -160 159 Points: 320
PW_GRID| Bounds 3 -160 159 Points: 320
PW_GRID| Volume element (a.u.^3) 0.5560E-02 Volume (a.u.^3) 182205.0337
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 8192000.0 8192320 8191680
PW_GRID| G-Rays 25600.0 25601 25599
PW_GRID| Real Space Points 8192000.0 8192000 8192000
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.] 46.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -90 89 Points: 180
PW_GRID| Bounds 2 -90 89 Points: 180
PW_GRID| Bounds 3 -90 89 Points: 180
PW_GRID| Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3) 182205.0337
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1458000.0 1458540 1457640
PW_GRID| G-Rays 8100.0 8103 8098
PW_GRID| Real Space Points 1458000.0 1458000 1458000
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.] 15.6
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) 0.1446 Volume (a.u.^3) 182205.0337
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 314928.0 315252 314712
PW_GRID| G-Rays 2916.0 2919 2914
PW_GRID| Real Space Points 314928.0 314928 314928
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.] 5.2
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) 0.8435 Volume (a.u.^3) 182205.0337
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 54000.0 54180 53880
PW_GRID| G-Rays 900.0 903 898
PW_GRID| Real Space Points 54000.0 54000 54000
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 -160 159 Points: 320
RS_GRID| Bounds 2 -160 159 Points: 320
RS_GRID| Bounds 3 -160 159 Points: 320
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 22
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 124.0 124 124
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -90 89 Points: 180
RS_GRID| Bounds 2 -90 89 Points: 180
RS_GRID| Bounds 3 -90 89 Points: 180
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 21
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 87.0 87 87
RS_GRID| Information for grid number 4
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 5
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
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 1.0000000000
HFX_INFO| Interaction Potential: TRUNCATED MIX_CL
HFX_INFO| Cutoff Radius [angstrom]: 5.0000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-12
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 3
HFX_INFO| Number of periodic shells considered: NONE
HFX_INFO| Number of periodic cells considered: NONE
Number of electrons: 976
Number of occupied orbitals: 488
Number of molecular orbitals: 688
Number of orbital functions: 1966
Number of independent orbital functions: 1966
Extrapolation method: initial_guess
*** WARNING in qs_initial_guess.F:309 :: User requested to restart the ***
*** wavefunction from the file named: Diag_libra-1500-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: O
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 6.00
Total number of electrons 8.00
Multiplicity not specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.707046 -15.574137342066
2 0.595898 -15.585550076632
3 0.137048E-01 -15.659575671458
4 0.110505E-02 -15.659609440380
5 0.455075E-03 -15.659609624154
6 0.282784E-03 -15.659609647190
7 0.903040E-06 -15.659609661680
Energy components [Hartree] Total Energy :: -15.659609661680
Band Energy :: -3.010524283850
Kinetic Energy :: 11.808504922749
Potential Energy :: -27.468114584430
Virial (-V/T) :: 2.326129748357
Core Energy :: -26.136706252058
XC Energy :: -3.152872316910
Coulomb Energy :: 13.629968907288
Total Pseudopotential Energy :: -37.980507411189
Local Pseudopotential Energy :: -39.230516494015
Nonlocal Pseudopotential Energy :: 1.250009082826
Confinement :: 0.352962363815
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.865226 -23.543987
1 1 4.000 -0.320018 -8.708139
Total Electron Density at R=0: 0.000121
Guess for atomic kind: Ti
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 12.00
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 2.91491 -55.651947338365
2 0.828243 -56.657851345490
3 0.451338E-01 -56.930729307631
4 0.326944E-02 -56.931296178784
5 0.495916E-05 -56.931299151648
6 0.251969E-05 -56.931299151654
7 0.282039E-06 -56.931299151656
Energy components [Hartree] Total Energy :: -56.931299151656
Band Energy :: -13.541585534044
Kinetic Energy :: 24.329339396018
Potential Energy :: -81.260638547674
Virial (-V/T) :: 3.340026509761
Core Energy :: -95.632275560226
XC Energy :: -6.818954733063
Coulomb Energy :: 45.519931141632
Total Pseudopotential Energy :: -120.064425362250
Local Pseudopotential Energy :: -116.334415699380
Nonlocal Pseudopotential Energy :: -3.730009662871
Confinement :: 1.028104060070
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -2.278460 -62.000052
2 0 2.000 -0.134329 -3.655267
1 1 6.000 -1.406082 -38.261439
1 2 2.000 -0.139758 -3.803006
Total Electron Density at R=0: 0.006098
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.910331E-02 -0.406148976260
2 0.451231E-04 -0.406178553731
3 0.128006E-07 -0.406178554458
Energy components [Hartree] Total Energy :: -0.406178554458
Band Energy :: -0.138101434994
Kinetic Energy :: 0.607577236006
Potential Energy :: -1.013755790464
Virial (-V/T) :: 1.668521679857
Core Energy :: -0.476543251615
XC Energy :: -0.284357930852
Coulomb Energy :: 0.354722628009
Total Pseudopotential Energy :: -1.096853820953
Local Pseudopotential Energy :: -1.096853820953
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.127333333317
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.138101 -3.757931
Total Electron Density at R=0: 0.292307
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
976 976.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 7115
*** WARNING in hfx_energy_potential.F:592 :: The Kohn Sham matrix is not ***
*** 100% occupied. This may result in incorrect Hartree-Fock results. Try ***
*** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For ***
*** more information see FAQ: https://www.cp2k.org/faq:hfx_eps_warning ***
-------------- next part --------------
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