
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.9.2b1
 |___|_|             

User:   aes38@compute-55
Date:   Mon Oct  2 15:12:22 2023
Arch:   x86_64
Pid:    1551722
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/Real/secondext/mixed.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Densities:
  Coarse grid: 132*144*136 grid
  Fine grid: 264*288*272 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 178.79 MiB
  Calculator: 27.28 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 1e-06 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Excited-state calculation with Maximum Overlap Method
  Gaussian smearing of holes and excited electrons: off

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*272 grid
  Using the TPSS Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 2, 1]
 

XC parameters: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 237.13 MiB
  Calculator: 28.13 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.49 MiB
      Arrays: 7.64 MiB
      XC: 0.85 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 40
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 15:13:18    -8.072345  -0.69  -3.92    +0.0000           3
iter:   2 15:13:22    -8.078269  -1.63  -4.01c   +0.0000           3
iter:   3 15:13:26    -8.078646  -1.21  -4.84c   +0.0000           3
iter:   4 15:13:30    -8.078278c -0.62  -4.34c   +0.0000           3
iter:   5 15:13:34    -8.078533c -0.67  -4.51c   -0.0000           3
iter:   6 15:13:37    -8.079164c -1.61  -4.93c   -0.0000           2
iter:   7 15:13:42    -8.079269c -2.36  -5.10c   -0.0000           3
iter:   8 15:13:45    -8.079270c -2.02  -4.65c   -0.0000           2
iter:   9 15:13:49    -8.079066c -1.11  -5.08c   -0.0000           3
iter:  10 15:13:51    -8.079296c -2.79  -3.94    -0.0000           1
iter:  11 15:13:53    -8.079303c -3.20  -5.10c   -0.0000           2
iter:  12 15:13:55    -8.079300c -2.81  -4.03c   +0.0000           1
iter:  13 15:13:57    -8.079280c -2.07  -3.99    -0.0000           1
iter:  14 15:13:58    -8.079305c -3.45  -4.47c   +0.0000           1
iter:  15 15:14:00    -8.079306c -4.16  -4.82c   -0.0000           1
iter:  16 15:14:01    -8.079305c -3.76  -4.69c   -0.0000           1
iter:  17 15:14:03    -8.079304c -3.54  -4.74c   -0.0000           1
iter:  18 15:14:04    -8.079305c -4.04  -5.00c   -0.0000           1
iter:  19 15:14:06    -8.079306c -4.22  -5.13c   -0.0000           1
iter:  20 15:14:07    -8.079306c -4.34  -5.13c   -0.0000           1
iter:  21 15:14:09    -8.079306c -4.46  -5.30c   +0.0000           1
iter:  22 15:14:11    -8.079306c -4.56  -5.46c   -0.0000           1
iter:  23 15:14:13    -8.079306c -4.63  -5.55c   +0.0000           1
iter:  24 15:14:15    -8.079306c -4.64  -5.61c   +0.0000           1
iter:  25 15:14:16    -8.079306c -4.70  -5.73c   -0.0000           1
iter:  26 15:14:18    -8.079306c -4.86  -5.83c   +0.0000           1
iter:  27 15:14:19    -8.079306c -4.94  -5.87c   -0.0000           1
iter:  28 15:14:21    -8.079306c -4.86  -5.88c   +0.0000           1
iter:  29 15:14:23    -8.079306c -4.85  -5.99c   +0.0000           1
iter:  30 15:14:24    -8.079306c -4.87  -5.94c   -0.0000           1
iter:  31 15:14:26    -8.079306c -4.99  -6.17c   -0.0000           1
iter:  32 15:14:27    -8.079306c -4.84  -6.03c   +0.0000           1
iter:  33 15:14:29    -8.079306c -5.16  -6.31c   +0.0000           1
iter:  34 15:14:30    -8.079306c -5.32  -6.16c   -0.0000           1
iter:  35 15:14:32    -8.079306c -5.41  -6.42c   +0.0000           1
iter:  36 15:14:34    -8.079306c -5.40  -6.30c   +0.0000           1
iter:  37 15:14:35    -8.079306c -5.52  -6.48c   +0.0000           1
iter:  38 15:14:37    -8.079306c -5.46  -6.34c   -0.0000           1
iter:  39 15:14:38    -8.079306c -6.17c -6.71c   +0.0000           1

Occupied states converged after 60 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:14:39  -13.811847     9.1e-01
iter:   2  15:14:39  -13.836715     1.7e+00
iter:   3  15:14:39  -13.821023     2.5e+01
iter:   4  15:14:40  -13.839479     1.5e+00
iter:   5  15:14:40  -13.840840     6.3e-01
iter:   6  15:14:41  -13.839656     3.1e+00
iter:   7  15:14:41  -13.839411     2.9e+00
iter:   8  15:14:41  -13.840052     1.9e+00
iter:   9  15:14:42  -13.836579     1.2e+01
iter:  10  15:14:42  -13.840969     2.6e-01
iter:  11  15:14:42  -13.840768     1.2e+00
iter:  12  15:14:43  -13.840579     1.9e+00
iter:  13  15:14:43  -13.840656     1.6e+00
iter:  14  15:14:43  -13.841241     1.3e-01
iter:  15  15:14:44  -13.841262     1.9e-01
iter:  16  15:14:44  -13.841255     2.6e-01
iter:  17  15:14:45  -13.836942     1.2e+01
iter:  18  15:14:45  -13.841341     6.5e-02
iter:  19  15:14:45  -13.841370     1.0e-02
iter:  20  15:14:46  -13.841364     3.5e-02
iter:  21  15:14:46  -13.841215     4.3e-01
iter:  22  15:14:47  -13.841327     1.2e-01
iter:  23  15:14:47  -13.841371     2.1e-02
iter:  24  15:14:47  -13.841354     8.2e-02
iter:  25  15:14:48  -13.840779     1.7e+00
iter:  26  15:14:48  -13.841362     4.0e-02
iter:  27  15:14:49  -13.841356     7.5e-02
iter:  28  15:14:49  -13.841282     3.0e-01
iter:  29  15:14:50  -13.840666     2.0e+00
iter:  30  15:14:50  -13.841315     1.6e-01
iter:  31  15:14:51  -13.841363     3.9e-02
iter:  32  15:14:51  -13.841285     2.5e-01
iter:  33  15:14:51  -13.841253     3.3e-01
iter:  34  15:14:52  -13.838368     9.1e+00
iter:  35  15:14:52  -13.841366     2.4e-02
iter:  36  15:14:52  -13.841372     2.1e-02
iter:  37  15:14:53  -13.841214     5.1e-01
iter:  38  15:14:53  -13.841241     3.7e-01
iter:  39  15:14:53  -13.840777     1.8e+00
iter:  40  15:14:54  -13.841324     1.3e-01
iter:  41  15:14:54  -13.841185     5.8e-01
iter:  42  15:14:55  -13.841236     4.2e-01
iter:  43  15:14:55  -13.840070     3.7e+00
iter:  44  15:14:55  -13.841338     8.3e-02
iter:  45  15:14:56  -13.841365     2.9e-02
iter:  46  15:14:56  -13.841278     2.9e-01
iter:  47  15:14:56  -13.841249     3.5e-01
iter:  48  15:14:57  -13.836613     1.4e+01
iter:  49  15:14:57  -13.841232     3.5e-01
iter:  50  15:14:58  -13.841355     1.0e-02
iter:  51  15:14:58  -13.841132     7.0e-01
iter:  52  15:14:58  -13.841172     5.5e-01
iter:  53  15:14:59  -13.833802     2.3e+01
iter:  54  15:14:59  -13.841137     5.1e-01
iter:  55  15:14:59  -13.841280     1.1e-01
iter:  56  15:15:00  -13.840165     3.5e+00
iter:  57  15:15:00  -13.839449     5.5e+00
iter:  58  15:15:01  -13.837986     9.3e+00
iter:  59  15:15:01  -13.839368     3.5e+00
iter:  60  15:15:01  -13.839755     3.0e+00
iter:  61  15:15:02  -13.838476     6.9e+00
iter:  62  15:15:02  -13.827434     4.0e+01
iter:  63  15:15:02  -13.838973     4.1e+00
iter:  64  15:15:03  -13.839716     2.4e+00
iter:  65  15:15:03  -13.815504     7.6e+01
iter:  66  15:15:03  -13.839682     2.7e+00
iter:  67  15:15:04  -13.838733     6.3e+00
iter:  68  15:15:04  -13.829690     3.0e+01
iter:  69  15:15:05  -13.825222     4.4e+01
iter:  70  15:15:05  -13.831307     2.7e+01
iter:  71  15:15:05  -13.802979     1.1e+02
iter:  72  15:15:06  -13.806181     1.0e+02
iter:  73  15:15:06  -13.837107     1.0e+01
iter:  74  15:15:07  -13.839848     2.8e+00
iter:  75  15:15:07  -13.836088     1.4e+01
iter:  76  15:15:07  -13.820902     6.0e+01
iter:  77  15:15:08  -13.838688     6.0e+00
iter:  78  15:15:08  -13.839354     4.3e+00
iter:  79  15:15:08  -13.838911     5.2e+00
iter:  80  15:15:09  -13.769492     2.2e+02
iter:  81  15:15:09  -13.836118     1.3e+01
iter:  82  15:15:10  -13.840042     2.1e+00
iter:  83  15:15:10  -13.837041     1.1e+01
iter:  84  15:15:10  -13.834706     1.8e+01
iter:  85  15:15:11  -13.837882     8.0e+00
iter:  86  15:15:11  -13.840537     5.4e-01
iter:  87  15:15:11  -13.840418     1.1e+00
iter:  88  15:15:12  -13.840298     1.6e+00
iter:  89  15:15:12  -13.799644     1.3e+02
iter:  90  15:15:13  -13.840113     2.2e+00
iter:  91  15:15:13  -13.840813     1.3e-01
iter:  92  15:15:13  -13.839940     2.8e+00
iter:  93  15:15:14  -13.840074     2.4e+00
iter:  94  15:15:14  -13.828000     3.9e+01
iter:  95  15:15:14  -13.840714     3.8e-01
iter:  96  15:15:15  -13.840851     3.1e-02
iter:  97  15:15:15  -13.840637     7.3e-01
iter:  98  15:15:16  -13.839469     4.3e+00
iter:  99  15:15:16  -13.839980     2.6e+00
iter: 100  15:15:16  -13.840851     1.3e-02
iter: 101  15:15:17  -13.840514     1.1e+00
iter: 102  15:15:17  -13.840685     5.6e-01
iter: 103  15:15:17  -13.834618     1.9e+01
iter: 104  15:15:18  -13.840790     1.2e-01
iter: 105  15:15:18  -13.840742     3.7e-01
iter: 106  15:15:18  -13.840646     7.1e-01
iter: 107  15:15:19  -13.836461     1.3e+01
iter: 108  15:15:19  -13.840643     7.3e-01
iter: 109  15:15:20  -13.840840     1.8e-01
iter: 110  15:15:20  -13.840519     1.2e+00
iter: 111  15:15:20  -13.840232     2.1e+00
iter: 112  15:15:21  -13.835918     1.5e+01
iter: 113  15:15:21  -13.840845     1.9e-01
iter: 114  15:15:21  -13.840910     1.5e-02
iter: 115  15:15:22  -13.840680     7.5e-01
iter: 116  15:15:22  -13.840655     8.2e-01
iter: 117  15:15:23  -13.835482     1.6e+01
iter: 118  15:15:23  -13.840907     8.7e-02
iter: 119  15:15:23  -13.840941     7.9e-03
iter: 120  15:15:24  -13.840927     7.7e-02
iter: 121  15:15:24  -13.840844     3.0e-01
iter: 122  15:15:24  -13.840944     3.3e-02
iter: 123  15:15:25  -13.840956     5.6e-03
iter: 124  15:15:25  -13.840950     2.9e-02
iter: 125  15:15:26  -13.840953     2.3e-02
iter: 126  15:15:26  -13.840960     7.4e-03
iter: 127  15:15:26  -13.840947     4.4e-02
iter: 128  15:15:27  -13.840963     2.4e-03
iter: 129  15:15:27  -13.840963     2.2e-03
iter: 130  15:15:27  -13.840959     1.2e-02
iter: 131  15:15:28  -13.840951     3.3e-02
iter: 132  15:15:28  -13.840961     4.5e-03
iter: 133  15:15:29  -13.840960     6.1e-03
iter: 134  15:15:29  -13.840939     6.8e-02
iter: 135  15:15:29  -13.840957     1.3e-02
iter: 136  15:15:30  -13.840960     3.5e-03
iter: 137  15:15:30  -13.840931     9.0e-02
iter: 138  15:15:30  -13.840954     2.2e-02
iter: 139  15:15:31  -13.840958     8.1e-03
iter: 140  15:15:31  -13.840924     1.0e-01
iter: 141  15:15:31  -13.840955     1.5e-02
iter: 142  15:15:32  -13.840959     4.1e-03
iter: 143  15:15:32  -13.840945     4.9e-02
iter: 144  15:15:33  -13.840959     4.2e-03
iter: 145  15:15:33  -13.840936     7.7e-02
iter: 146  15:15:33  -13.840883     2.2e-01
iter: 147  15:15:34  -13.840960     5.5e-03
iter: 148  15:15:34  -13.840963     3.9e-04

Unoccupied orbitals converged after 148 iterations

Converged after 39 iterations.

Dipole moment: (-0.000000, 0.000003, 0.363673) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.592134)
   1 H  ( 0.000000,  0.000000,  0.019938)
   2 H  ( 0.000000,  0.000000,  0.019938)

Energy contributions relative to reference atoms: (reference = -2065.832626)

Kinetic:        +17.790682
Potential:      -15.258109
External:        +0.000000
XC:             -10.949412
Entropy (-ST):   +0.000000
Local:           +0.337533
SIC:             +0.000000
--------------------------
Free energy:     -8.079306
Extrapolated:    -8.079306

Spin contamination: 0.958706 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -31.41270    1.00000    -32.94463    1.00000
    1    -18.82157    1.00000    -18.86915    1.00000
    2    -14.99696    1.00000    -15.76587    1.00000
    3    -11.31961    0.00000    -15.56479    1.00000
    4     -3.15143    0.00000     -2.53283    0.00000
    5     -1.75465    1.00000     -0.57143    0.00000
    6     -0.46412    0.00000      0.09662    0.00000
    7     -0.46379    0.00000      0.14322    0.00000
    8     -0.20194    0.00000      0.43091    0.00000
    9     -0.07701    0.00000      0.55361    0.00000
   10      0.14966    0.00000      0.74063    0.00000
   11      0.22917    0.00000      0.75864    0.00000
   12      0.25095    0.00000      0.77069    0.00000
   13      0.39240    0.00000      0.79384    0.00000

Fermi level: inf

Writing to mixed.gpw (mode='all')

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.021     0.021   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.265     0.001   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.207     0.207   0.1% |
 Hartree integrate/restrict:                 0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.100     0.004   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.017     0.017   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.018     0.018   0.0% |
  FFT 1D:                                    0.005     0.005   0.0% |
  FFT 2D:                                    0.015     0.015   0.0% |
 XC 3D grid:                                 0.937     0.937   0.5% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 146.818     0.280   0.1% |
 Apply hamiltonian:                          0.134     0.134   0.1% |
 Density:                                    0.020     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.016     0.016   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.002     0.002   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 145.316     4.216   2.2% ||
  Get Search Direction:                     35.259    35.259  18.1% |------|
  Gradient unoccupied orbitals:             28.205     4.794   2.5% ||
   Apply hamiltonian:                       21.137    21.137  10.8% |---|
   Orthonormalize:                           2.274     0.053   0.0% |
    calc_s_matrix:                           0.401     0.401   0.2% |
    inverse-cholesky:                        0.250     0.250   0.1% |
    projections:                             0.036     0.036   0.0% |
    rotate_psi_s:                            1.534     1.534   0.8% |
  Inner loop:                               77.009     2.133   1.1% |
   Energy and gradients:                     8.749     0.200   0.1% |
    Unitary gradients:                       0.405     0.405   0.2% |
    e/g grid calculations:                   8.144     0.173   0.1% |
     Apply hamiltonian:                      7.970     7.970   4.1% |-|
   Unitary matrix:                           0.042     0.042   0.0% |
   Update Kohn-Sham energy:                 66.085     0.003   0.0% |
    Density:                                 1.314     0.001   0.0% |
     Atomic density matrices:                0.153     0.153   0.1% |
     Mix:                                    0.958     0.958   0.5% |
     Multipole moments:                      0.015     0.015   0.0% |
     Pseudo density:                         0.186     0.184   0.1% |
      Symmetrize density:                    0.001     0.001   0.0% |
    Hamiltonian:                            64.768     0.070   0.0% |
     Atomic:                                 0.032     0.032   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.024     0.024   0.0% |
     Communicate:                            5.592     5.592   2.9% ||
     Hartree integrate/restrict:             0.942     0.942   0.5% |
     New Kinetic Energy:                     0.481     0.481   0.2% |
     Poisson:                                5.280     0.236   0.1% |
      Communicate from 1D:                   1.143     1.143   0.6% |
      Communicate from 2D:                   0.947     0.947   0.5% |
      Communicate to 1D:                     0.912     0.912   0.5% |
      Communicate to 2D:                     1.070     1.070   0.5% |
      FFT 1D:                                0.327     0.327   0.2% |
      FFT 2D:                                0.646     0.646   0.3% |
     XC 3D grid:                            52.244    52.244  26.7% |----------|
     vbar:                                   0.105     0.105   0.1% |
  Orthonormalize:                            0.627     0.016   0.0% |
   calc_s_matrix:                            0.108     0.108   0.1% |
   inverse-cholesky:                         0.083     0.083   0.0% |
   projections:                              0.010     0.010   0.0% |
   rotate_psi_s:                             0.409     0.409   0.2% |
 Hamiltonian:                                1.048     0.001   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.000     0.000   0.0% |
  Communicate:                               0.095     0.095   0.0% |
  Hartree integrate/restrict:                0.014     0.014   0.0% |
  New Kinetic Energy:                        0.007     0.007   0.0% |
  Poisson:                                   0.085     0.004   0.0% |
   Communicate from 1D:                      0.018     0.018   0.0% |
   Communicate from 2D:                      0.015     0.015   0.0% |
   Communicate to 1D:                        0.015     0.015   0.0% |
   Communicate to 2D:                        0.017     0.017   0.0% |
   FFT 1D:                                   0.005     0.005   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.842     0.842   0.4% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.020     0.000   0.0% |
  Orthonormalize:                            0.020     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.010     0.010   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      47.211    47.211  24.2% |---------|
-------------------------------------------------------------------
Total:                                               195.315 100.0%

Memory usage: 482.75 MiB
Date: Mon Oct  2 15:15:37 2023
