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

User:   aes38@compute-53
Date:   Mon Oct  2 15:12:29 2023
Arch:   x86_64
Pid:    1848210
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/firstext
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/firstext/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: 182.18 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: 240.87 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 15:13:38    -9.587042  -0.71  -4.13c   +0.0000           3
iter:   2 15:13:43    -9.593222  -1.61  -4.18c   +0.0000           3
iter:   3 15:13:46    -9.593571  -1.09  -4.40c   -0.0000           2
iter:   4 15:13:50    -9.592342c -0.28  -4.69c   -0.0000           3
iter:   5 15:13:54    -9.593809c -0.91  -5.04c   -0.0000           3
iter:   6 15:13:57    -9.594158c -1.66  -5.21c   -0.0000           2
iter:   7 15:14:00    -9.594253c -2.54  -4.96c   -0.0000           2
iter:   8 15:14:02    -9.594206c -1.63  -5.12c   -0.0000           2
iter:   9 15:14:04    -9.594260c -2.25  -3.77    -0.0000           1
iter:  10 15:14:06    -9.594278c -3.28  -4.29c   -0.0000           1
iter:  11 15:14:07    -9.594280c -3.45  -4.24c   -0.0000           1
iter:  12 15:14:09    -9.594279c -2.98  -4.48c   -0.0000           1
iter:  13 15:14:10    -9.594282c -3.90  -4.72c   -0.0000           1
iter:  14 15:14:12    -9.594282c -4.25  -4.83c   -0.0000           1
iter:  15 15:14:14    -9.594282c -4.46  -5.06c   -0.0000           1
iter:  16 15:14:15    -9.594282c -4.96  -5.20c   -0.0000           1
iter:  17 15:14:17    -9.594282c -4.53  -5.36c   -0.0000           1
iter:  18 15:14:18    -9.594282c -5.61  -5.74c   -0.0000           1
iter:  19 15:14:20    -9.594282c -5.87  -5.63c   -0.0000           1
iter:  20 15:14:22    -9.594282c -5.40  -5.64c   -0.0000           1
iter:  21 15:14:23    -9.594282c -5.30  -5.47c   -0.0000           1
iter:  22 15:14:25    -9.594282c -6.21c -5.86c   -0.0000           1

Occupied states converged after 39 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:14:25  -12.539170     7.4e-01
iter:   2  15:14:25  -12.557663     5.8e-01
iter:   3  15:14:26  -12.555850     6.8e+00
iter:   4  15:14:26  -12.560047     1.8e+00
iter:   5  15:14:27  -12.560351     2.3e+00
iter:   6  15:14:27  -12.560811     7.6e-01
iter:   7  15:14:27  -12.560549     2.0e+00
iter:   8  15:14:28  -12.555827     1.4e+01
iter:   9  15:14:28  -12.550876     2.8e+01
iter:  10  15:14:28  -12.561244     1.0e+00
iter:  11  15:14:29  -12.561721     3.3e-01
iter:  12  15:14:29  -12.560713     3.3e+00
iter:  13  15:14:29  -12.561260     2.0e+00
iter:  14  15:14:30  -12.561696     3.9e-01
iter:  15  15:14:30  -12.561922     5.9e-02
iter:  16  15:14:31  -12.561427     1.3e+00
iter:  17  15:14:31  -12.560436     4.1e+00
iter:  18  15:14:31  -12.561550     1.2e+00
iter:  19  15:14:32  -12.561771     6.5e-01
iter:  20  15:14:32  -12.561664     8.8e-01
iter:  21  15:14:32  -12.557939     1.0e+01
iter:  22  15:14:33  -12.561525     6.4e-01
iter:  23  15:14:33  -12.561747     3.3e-01
iter:  24  15:14:34  -12.561402     1.2e+00
iter:  25  15:14:34  -12.557153     1.3e+01
iter:  26  15:14:34  -12.560128     3.8e+00
iter:  27  15:14:35  -12.561174     8.0e-01
iter:  28  15:14:35  -12.560635     2.3e+00
iter:  29  15:14:35  -12.557879     9.8e+00
iter:  30  15:14:36  -12.558404     7.6e+00
iter:  31  15:14:36  -12.559423     4.4e+00
iter:  32  15:14:37  -12.560860     1.2e+00
iter:  33  15:14:37  -12.558701     7.6e+00
iter:  34  15:14:37  -12.560838     1.7e+00
iter:  35  15:14:38  -12.561503     4.0e-01
iter:  36  15:14:38  -12.561741     9.9e-02
iter:  37  15:14:38  -12.561537     7.3e-01
iter:  38  15:14:39  -12.560879     2.3e+00
iter:  39  15:14:39  -12.561447     5.9e-01
iter:  40  15:14:40  -12.560733     2.1e+00
iter:  41  15:14:40  -12.560934     1.3e+00
iter:  42  15:14:40  -12.561263     4.2e-01
iter:  43  15:14:41  -12.560982     1.1e+00
iter:  44  15:14:41  -12.559422     5.2e+00
iter:  45  15:14:41  -12.561184     5.9e-01
iter:  46  15:14:42  -12.561369     1.5e-01
iter:  47  15:14:42  -12.561259     4.0e-01
iter:  48  15:14:43  -12.560010     4.1e+00
iter:  49  15:14:43  -12.561295     2.0e-01
iter:  50  15:14:43  -12.561345     4.3e-02
iter:  51  15:14:44  -12.561214     3.4e-01
iter:  52  15:14:44  -12.561061     6.8e-01
iter:  53  15:14:45  -12.558840     6.3e+00
iter:  54  15:14:45  -12.561091     6.3e-02
iter:  55  15:14:46  -12.561103     1.1e-01
iter:  56  15:14:46  -12.560892     6.0e-01
iter:  57  15:14:46  -12.558400     7.1e+00
iter:  58  15:14:47  -12.560721     7.5e-01
iter:  59  15:14:47  -12.560928     2.1e-01
iter:  60  15:14:47  -12.560620     8.9e-01
iter:  61  15:14:48  -12.560074     2.0e+00
iter:  62  15:14:48  -12.559268     3.5e+00
iter:  63  15:14:49  -12.560436     7.9e-02
iter:  64  15:14:49  -12.560266     6.7e-01
iter:  65  15:14:49  -12.560056     8.3e-01
iter:  66  15:14:50  -12.553519     1.7e+01
iter:  67  15:14:50  -12.559717     8.0e-01
iter:  68  15:14:50  -12.559992     1.9e-01
iter:  69  15:14:51  -12.559148     2.2e+00
iter:  70  15:14:51  -12.558741     2.8e+00
iter:  71  15:14:52  -12.553900     1.5e+01
iter:  72  15:14:52  -12.559283     1.6e-01
iter:  73  15:14:52  -12.559384     5.8e-02
iter:  74  15:14:53  -12.558838     1.5e+00
iter:  75  15:14:53  -12.558108     2.3e+00
iter:  76  15:14:53  -12.553429     1.2e+01
iter:  77  15:14:54  -12.556094     1.2e+00
iter:  78  15:14:54  -12.556401     3.7e-01
iter:  79  15:14:54  -12.555365     9.7e-01
iter:  80  15:14:55  -12.550742     1.4e+01
iter:  81  15:14:55  -12.550195     1.2e+01
iter:  82  15:14:56  -12.554491     8.6e-01
iter:  83  15:14:56  -12.554721     1.1e+00
iter:  84  15:14:56  -12.552320     8.0e+00
iter:  85  15:14:57  -12.549419     1.4e+01
iter:  86  15:14:57  -12.499263     1.5e+02
iter:  87  15:14:58  -12.549769     3.0e+00
iter:  88  15:14:58  -12.548914     8.0e+00
iter:  89  15:14:58  -12.533870     4.5e+01
iter:  90  15:14:59  -12.528005     5.0e+01
iter:  91  15:14:59  -12.420147     3.4e+02
iter:  92  15:14:59  -12.540049     4.0e+00
iter:  93  15:15:00  -12.543801     3.3e+00
iter:  94  15:15:00  -12.544159     4.1e+00
iter:  95  15:15:00  -12.475740     2.0e+02
iter:  96  15:15:01  -12.541938     1.5e+00
iter:  97  15:15:01  -12.542983     4.6e-02
iter:  98  15:15:02  -12.541158     3.5e+00
iter:  99  15:15:02  -12.525266     4.3e+01
iter: 100  15:15:02  -12.538775     2.5e+00
iter: 101  15:15:03  -12.538928     9.5e-01
iter: 102  15:15:03  -12.536619     3.7e+00
iter: 103  15:15:03  -12.500387     1.0e+02
iter: 104  15:15:04  -12.534585     5.7e+00
iter: 105  15:15:04  -12.536775     1.1e-01
iter: 106  15:15:04  -12.535913     2.1e+00
iter: 107  15:15:05  -12.535529     2.8e+00
iter: 108  15:15:05  -12.518376     5.3e+01
iter: 109  15:15:06  -12.535964     7.8e-01
iter: 110  15:15:06  -12.536311     7.8e-02
iter: 111  15:15:06  -12.536239     4.3e-01
iter: 112  15:15:07  -12.535842     1.3e+00
iter: 113  15:15:07  -12.533489     7.3e+00
iter: 114  15:15:07  -12.536035     1.3e-01
iter: 115  15:15:08  -12.536033     4.6e-01
iter: 116  15:15:08  -12.535943     6.0e-01
iter: 117  15:15:09  -12.531840     1.1e+01
iter: 118  15:15:09  -12.535785     3.6e-01
iter: 119  15:15:09  -12.535941     3.0e-02
iter: 120  15:15:10  -12.535585     8.2e-01
iter: 121  15:15:10  -12.535354     1.0e+00
iter: 122  15:15:10  -12.528293     2.1e+01
iter: 123  15:15:11  -12.535361     3.4e-01
iter: 124  15:15:11  -12.535502     5.2e-02
iter: 125  15:15:12  -12.535425     3.2e-01
iter: 126  15:15:12  -12.535384     2.8e-01
iter: 127  15:15:12  -12.530151     1.5e+01
iter: 128  15:15:13  -12.535201     2.1e-01
iter: 129  15:15:13  -12.535300     1.2e-02
iter: 130  15:15:13  -12.535045     5.5e-01
iter: 131  15:15:14  -12.534582     1.4e+00
iter: 132  15:15:14  -12.533690     2.7e+00
iter: 133  15:15:15  -12.534665     3.8e-02
iter: 134  15:15:15  -12.534649     2.2e-01
iter: 135  15:15:15  -12.534419     5.4e-01
iter: 136  15:15:16  -12.532982     4.1e+00
iter: 137  15:15:16  -12.534099     1.6e-01
iter: 138  15:15:16  -12.534187     9.7e-02
iter: 139  15:15:17  -12.533687     1.2e+00
iter: 140  15:15:17  -12.533891     2.0e-01
iter: 141  15:15:18  -12.533758     4.0e-01
iter: 142  15:15:18  -12.532197     3.7e+00
iter: 143  15:15:18  -12.532992     4.9e-01
iter: 144  15:15:19  -12.533281     3.7e-02
iter: 145  15:15:19  -12.533271     2.1e-01
iter: 146  15:15:19  -12.532575     1.6e+00
iter: 147  15:15:20  -12.532482     4.1e-01
iter: 148  15:15:20  -12.532004     2.0e-01
iter: 149  15:15:20  -12.527085     8.3e+00
iter: 150  15:15:21  -12.528668     1.0e+00
iter: 151  15:15:21  -12.529413     1.1e-01
iter: 152  15:15:22  -12.529574     3.4e-01
iter: 153  15:15:22  -12.527718     3.9e+00
iter: 154  15:15:22  -12.527995     1.3e+00
iter: 155  15:15:23  -12.525575     3.3e-01
iter: 156  15:15:23  -12.524435     1.1e+00
iter: 157  15:15:23  -12.522498     4.2e-01
iter: 158  15:15:24  -12.518857     7.5e+00
iter: 159  15:15:24  -12.518704     2.6e+00
iter: 160  15:15:25  -12.517802     3.2e+00
iter: 161  15:15:25  -12.518329     8.6e-01
iter: 162  15:15:25  -12.518708     1.0e+00
iter: 163  15:15:26  -12.518231     3.8e+00
iter: 164  15:15:26  -12.518790     3.8e+00
iter: 165  15:15:26  -12.519616     2.7e+00
iter: 166  15:15:27  -12.520040     1.5e+00
iter: 167  15:15:27  -12.520417     1.3e-01
iter: 168  15:15:28  -12.520111     6.0e-01
iter: 169  15:15:28  -12.519078     3.3e+00
iter: 170  15:15:28  -12.519672     1.0e+00
iter: 171  15:15:29  -12.520064     2.5e-01
iter: 172  15:15:29  -12.520115     5.3e-01
iter: 173  15:15:29  -12.512416     2.2e+01
iter: 174  15:15:30  -12.518314     5.7e+00
iter: 175  15:15:30  -12.520145     1.9e-01
iter: 176  15:15:30  -12.519250     1.9e+00
iter: 177  15:15:31  -12.518285     4.2e+00
iter: 178  15:15:31  -12.500152     5.4e+01
iter: 179  15:15:32  -12.519646     1.8e-01
iter: 180  15:15:32  -12.519644     1.3e+00
iter: 181  15:15:32  -12.519288     3.6e+00
iter: 182  15:15:33  -12.505543     4.0e+01
iter: 183  15:15:33  -12.518578     2.1e+00
iter: 184  15:15:33  -12.518480     2.7e+00
iter: 185  15:15:34  -12.516133     7.6e+00
iter: 186  15:15:34  -12.497554     5.7e+01
iter: 187  15:15:35  -12.513435     1.0e+01
iter: 188  15:15:35  -12.516257     3.3e+00
iter: 189  15:15:35  -12.515833     4.3e+00
iter: 190  15:15:36  -12.468684     1.4e+02
iter: 191  15:15:36  -12.514458     8.0e+00
iter: 192  15:15:36  -12.517551     2.3e-01
iter: 193  15:15:37  -12.516977     2.2e+00
iter: 194  15:15:37  -12.516593     4.4e+00
iter: 195  15:15:38  -12.493455     6.6e+01
iter: 196  15:15:38  -12.518229     4.3e-01
iter: 197  15:15:38  -12.518464     4.0e-02
iter: 198  15:15:39  -12.518539     2.7e-01
iter: 199  15:15:39  -12.517050     4.4e+00
iter: 200  15:15:40  -12.518476     5.4e-01
iter: 201  15:15:40  -12.518704     7.1e-02
iter: 202  15:15:41  -12.518552     5.8e-01
iter: 203  15:15:41  -12.518556     6.2e-01
iter: 204  15:15:42  -12.516886     5.2e+00
iter: 205  15:15:42  -12.518764     1.9e-01
iter: 206  15:15:42  -12.518852     2.1e-02
iter: 207  15:15:43  -12.518848     1.8e-01
iter: 208  15:15:43  -12.518755     5.0e-01
iter: 209  15:15:44  -12.518715     6.1e-01
iter: 210  15:15:44  -12.518946     2.5e-02
iter: 211  15:15:44  -12.518954     8.2e-02
iter: 212  15:15:45  -12.518932     2.0e-01
iter: 213  15:15:45  -12.516859     5.7e+00
iter: 214  15:15:45  -12.518976     1.3e-01
iter: 215  15:15:46  -12.519043     2.7e-03
iter: 216  15:15:46  -12.518991     2.2e-01
iter: 217  15:15:47  -12.518955     3.5e-01
iter: 218  15:15:47  -12.518813     7.0e-01
iter: 219  15:15:48  -12.519075     1.4e-02
iter: 220  15:15:48  -12.519085     8.0e-03
iter: 221  15:15:49  -12.519082     2.2e-02
iter: 222  15:15:49  -12.518684     1.1e+00
iter: 223  15:15:49  -12.519040     1.3e-01
iter: 224  15:15:50  -12.519091     4.0e-02
iter: 225  15:15:50  -12.519089     1.1e-01
iter: 226  15:15:51  -12.518690     1.3e+00
iter: 227  15:15:51  -12.519156     6.1e-02
iter: 228  15:15:51  -12.519180     5.9e-04
iter: 229  15:15:52  -12.519172     2.3e-02
iter: 230  15:15:52  -12.519152     7.6e-02
iter: 231  15:15:52  -12.519039     3.7e-01
iter: 232  15:15:53  -12.519169     7.0e-03
iter: 233  15:15:53  -12.519173     3.7e-03
iter: 234  15:15:54  -12.519168     1.9e-02
iter: 235  15:15:54  -12.519033     3.8e-01
iter: 236  15:15:54  -12.519165     3.6e-02
iter: 237  15:15:55  -12.519181     2.9e-03
iter: 238  15:15:55  -12.519180     1.3e-02
iter: 239  15:15:55  -12.519169     4.8e-02
iter: 240  15:15:56  -12.519185     4.9e-03
iter: 241  15:15:56  -12.519187     1.5e-03
iter: 242  15:15:57  -12.519185     3.4e-03
iter: 243  15:15:57  -12.519127     1.5e-01
iter: 244  15:15:57  -12.519167     4.3e-02
iter: 245  15:15:58  -12.519177     7.1e-03
iter: 246  15:15:58  -12.519173     1.4e-02
iter: 247  15:15:58  -12.519155     5.4e-02
iter: 248  15:15:59  -12.519172     1.1e-02
iter: 249  15:15:59  -12.519173     9.8e-03
iter: 250  15:16:00  -12.519171     1.4e-02
iter: 251  15:16:00  -12.519176     2.1e-03
iter: 252  15:16:00  -12.519173     1.2e-02
iter: 253  15:16:01  -12.519177     2.4e-03
iter: 254  15:16:01  -12.519178     1.6e-03
iter: 255  15:16:01  -12.519165     4.2e-02
iter: 256  15:16:02  -12.519180     5.8e-04
iter: 257  15:16:02  -12.519180     4.9e-04

Unoccupied orbitals converged after 257 iterations

Converged after 22 iterations.

Dipole moment: (0.000001, -0.000005, 0.350929) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.598407)
   1 H  ( 0.000000,  0.000000,  0.022719)
   2 H  ( 0.000000,  0.000000,  0.022719)

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

Kinetic:        +19.384521
Potential:      -18.159540
External:        +0.000000
XC:             -11.139155
Entropy (-ST):   +0.000000
Local:           +0.319892
SIC:             +0.000000
--------------------------
Free energy:     -9.594282
Extrapolated:    -9.594282

Spin contamination: 0.934647 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.54105    1.00000    -31.93885    1.00000
    1    -17.89755    1.00000    -18.15576    1.00000
    2    -14.32334    1.00000    -14.87677    1.00000
    3    -10.56562    0.00000    -14.76058    1.00000
    4     -2.85815    1.00000     -2.00596    0.00000
    5     -1.15065    0.00000     -0.15111    0.00000
    6     -0.38680    0.00000      0.21385    0.00000
    7     -0.34285    0.00000      0.28959    0.00000
    8     -0.02872    0.00000      0.47808    0.00000
    9      0.19025    0.00000      0.59130    0.00000
   10      0.39348    0.00000      0.76179    0.00000
   11      0.39909    0.00000      0.77148    0.00000
   12      0.44904    0.00000      0.78242    0.00000
   13      0.45089    0.00000      0.86746    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.023     0.023   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.400     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:                                0.220     0.220   0.1% |
 Hartree integrate/restrict:                 0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.101     0.003   0.0% |
  Communicate from 1D:                       0.022     0.022   0.0% |
  Communicate from 2D:                       0.017     0.017   0.0% |
  Communicate to 1D:                         0.021     0.021   0.0% |
  Communicate to 2D:                         0.017     0.017   0.0% |
  FFT 1D:                                    0.007     0.007   0.0% |
  FFT 2D:                                    0.014     0.014   0.0% |
 XC 3D grid:                                 1.059     1.059   0.5% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 156.099     0.215   0.1% |
 Apply hamiltonian:                          0.148     0.148   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:                            0.003     0.003   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 154.648     4.735   2.2% ||
  Get Search Direction:                     50.437    50.437  23.4% |--------|
  Gradient unoccupied orbitals:             48.851     8.365   3.9% |-|
   Apply hamiltonian:                       36.466    36.466  16.9% |------|
   Orthonormalize:                           4.021     0.087   0.0% |
    calc_s_matrix:                           0.701     0.701   0.3% |
    inverse-cholesky:                        0.429     0.429   0.2% |
    projections:                             0.061     0.061   0.0% |
    rotate_psi_s:                            2.743     2.743   1.3% ||
  Inner loop:                               50.270     1.309   0.6% |
   Energy and gradients:                     5.807     0.127   0.1% |
    Unitary gradients:                       0.266     0.266   0.1% |
    e/g grid calculations:                   5.414     0.107   0.0% |
     Apply hamiltonian:                      5.307     5.307   2.5% ||
   Unitary matrix:                           0.027     0.027   0.0% |
   Update Kohn-Sham energy:                 43.126     0.002   0.0% |
    Density:                                 0.835     0.001   0.0% |
     Atomic density matrices:                0.091     0.091   0.0% |
     Mix:                                    0.624     0.624   0.3% |
     Multipole moments:                      0.008     0.008   0.0% |
     Pseudo density:                         0.111     0.110   0.1% |
      Symmetrize density:                    0.001     0.001   0.0% |
    Hamiltonian:                            42.289     0.050   0.0% |
     Atomic:                                 0.011     0.010   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.012     0.012   0.0% |
     Communicate:                            3.648     3.648   1.7% ||
     Hartree integrate/restrict:             0.609     0.609   0.3% |
     New Kinetic Energy:                     0.299     0.299   0.1% |
     Poisson:                                3.590     0.159   0.1% |
      Communicate from 1D:                   0.775     0.775   0.4% |
      Communicate from 2D:                   0.653     0.653   0.3% |
      Communicate to 1D:                     0.618     0.618   0.3% |
      Communicate to 2D:                     0.758     0.758   0.4% |
      FFT 1D:                                0.211     0.211   0.1% |
      FFT 2D:                                0.415     0.415   0.2% |
     XC 3D grid:                            34.007    34.007  15.7% |-----|
     vbar:                                   0.064     0.064   0.0% |
  Orthonormalize:                            0.355     0.008   0.0% |
   calc_s_matrix:                            0.061     0.061   0.0% |
   inverse-cholesky:                         0.046     0.046   0.0% |
   projections:                              0.005     0.005   0.0% |
   rotate_psi_s:                             0.235     0.235   0.1% |
 Hamiltonian:                                1.050     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:                               0.093     0.093   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.008     0.008   0.0% |
  Poisson:                                   0.085     0.004   0.0% |
   Communicate from 1D:                      0.018     0.018   0.0% |
   Communicate from 2D:                      0.014     0.014   0.0% |
   Communicate to 1D:                        0.015     0.015   0.0% |
   Communicate to 2D:                        0.018     0.018   0.0% |
   FFT 1D:                                   0.006     0.006   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.845     0.845   0.4% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.018     0.000   0.0% |
  Orthonormalize:                            0.017     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.011     0.011   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      58.452    58.452  27.1% |----------|
-------------------------------------------------------------------
Total:                                               215.975 100.0%

Memory usage: 448.86 MiB
Date: Mon Oct  2 15:16:05 2023
