
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  23.6.2b1
 |___|_|             

User:   aes38@compute-33
Date:   Mon Aug 21 10:27:10 2023
Arch:   x86_64
Pid:    581243
CWD:    /users/home/aes38/Rydberg/new/water/Real/secondext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
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: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.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: False,
                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: fixed-uniform}
  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 

Occupation numbers: # Uniform distribution of occupation numbers 

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: 325.63 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

... initialized

Input parameters:
  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}

Input parameters:
  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}

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

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.)

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 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 325.63 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

Total number of cores used: 16
Domain decomposition: 2 x 4 x 2

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

... 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
                         energy  eigst   dens
iter:   1 10:30:05    -4.788567  +0.66  -4.70c   -0.0000
iter:   2 10:31:23    -5.268845  -0.10  -4.84c   -0.0000
iter:   3 10:32:25    -5.361636  -0.55  -4.17c   -0.0000
iter:   4 10:33:36    -5.477255  -0.34  -5.29c   -0.0000
iter:   5 10:34:40    -5.538286  +0.56  -4.37c   -0.0000
iter:   6 10:35:42    -5.452285  +1.36  -4.48c   -0.0000
iter:   7 10:36:38    -5.650057  +0.36  -4.69c   -0.0000
iter:   8 10:37:29    -5.657689  +0.29  -4.36c   -0.0000
iter:   9 10:38:20    -5.666573  -0.37  -4.71c   -0.0000
iter:  10 10:39:10    -5.670068  -1.16  -4.63c   -0.0000
iter:  11 10:40:01    -5.661509  +0.51  -4.41c   -0.0000
iter:  12 10:40:51    -5.616491  +1.21  -4.55c   -0.0000
iter:  13 10:41:41    -5.673534  -0.82  -4.53c   -0.0000
iter:  14 10:42:20    -5.674207  -2.22  -4.43c   -0.0000
iter:  15 10:43:11    -5.673770c -0.60  -4.87c   -0.0000
iter:  16 10:43:55    -5.673742c -0.56  -4.61c   -0.0000
iter:  17 10:44:40    -5.674465c -1.05  -4.54c   -0.0000
iter:  18 10:45:19    -5.674868c -2.15  -4.56c   +0.0000
iter:  19 10:45:58    -5.674920c -2.00  -4.51c   -0.0000
iter:  20 10:46:36    -5.674412c -0.81  -4.46c   -0.0000
iter:  21 10:47:08    -5.674977c -2.72  -4.26c   -0.0000
iter:  22 10:47:40    -5.674987c -3.92  -3.99    -0.0000
iter:  23 10:48:18    -5.674989c -3.26  -4.46c   -0.0000
iter:  24 10:48:38    -5.674976c -2.31  -4.04c   -0.0000
iter:  25 10:49:11    -5.674983c -2.51  -4.39c   -0.0000
iter:  26 10:49:30    -5.674993c -4.03  -4.58c   -0.0000
iter:  27 10:49:50    -5.674994c -4.23  -4.83c   -0.0000
iter:  28 10:50:09    -5.674994c -3.74  -4.48c   -0.0000
iter:  29 10:50:29    -5.674987c -2.68  -4.47c   -0.0000
iter:  30 10:50:48    -5.674994c -4.29  -4.89c   -0.0000
iter:  31 10:51:09    -5.674994c -5.53  -5.37c   -0.0000
iter:  32 10:51:29    -5.674994c -4.79  -4.93c   -0.0000
iter:  33 10:51:48    -5.674994c -4.41  -5.14c   -0.0000
iter:  34 10:52:08    -5.674995c -4.69  -5.17c   -0.0000
iter:  35 10:52:27    -5.674995c -6.15  -5.68c   -0.0000
iter:  36 10:52:47    -5.674995c -5.72  -5.74c   -0.0000
iter:  37 10:53:06    -5.674995c -5.37  -5.52c   -0.0000
iter:  38 10:53:37    -5.674994c -4.47  -4.65c   -0.0000
iter:  39 10:54:03    -5.674995c -4.85  -4.82c   -0.0000
iter:  40 10:54:23    -5.674995c -6.68  -5.80c   -0.0000
iter:  41 10:54:42    -5.674995c -5.80  -5.81c   -0.0000
iter:  42 10:55:13    -5.674995c -5.05  -4.14c   -0.0000
iter:  43 10:55:32    -5.674995c -5.02  -5.39c   -0.0000
iter:  44 10:56:04    -5.674994c -4.93  -4.50c   -0.0000
iter:  45 10:56:29    -5.674995c -5.22  -4.68c   -0.0000
iter:  46 10:56:48    -5.674994c -4.10  -5.36c   -0.0000
iter:  47 10:57:27    -5.674994c -4.40  -4.90c   -0.0000
iter:  48 10:57:46    -5.674995c -5.04  -5.48c   -0.0000
iter:  49 10:58:08    -5.674995c -5.86  -5.92c   -0.0000
iter:  50 10:58:39    -5.674995c -4.91  -4.59c   -0.0000
iter:  51 10:59:03    -5.674995c -5.75  -4.83c   -0.0000
iter:  52 10:59:18    -5.674995c -6.17  -5.84c   -0.0000
iter:  53 10:59:32    -5.674995c -6.17  -5.91c   -0.0000
iter:  54 10:59:55    -5.674995c -5.81  -4.54c   -0.0000
iter:  55 11:00:08    -5.674995c -5.68  -5.41c   -0.0000
iter:  56 11:00:40    -5.674994c -4.25  -4.84c   -0.0000
iter:  57 11:01:12    -5.674995c -5.15  -4.77c   -0.0000
iter:  58 11:01:34    -5.674994c -4.32  -4.16c   -0.0000
iter:  59 11:01:49    -5.674995c -5.90  -5.50c   -0.0000
iter:  60 11:02:12    -5.674995c -6.02  -4.33c   -0.0000
iter:  61 11:02:27    -5.674995c -6.91  -6.36c   -0.0000
iter:  62 11:02:41    -5.674994c -4.73  -5.59c   -0.0000
iter:  63 11:02:55    -5.674994c -4.33  -5.53c   -0.0000
iter:  64 11:03:19    -5.674994c -4.33  -4.37c   -0.0000
iter:  65 11:03:33    -5.674994c -3.74  -5.28c   -0.0000
iter:  66 11:03:47    -5.674995c -5.56  -5.51c   -0.0000
iter:  67 11:04:01    -5.674995c -6.06  -5.99c   -0.0000
iter:  68 11:04:25    -5.674995c -5.45  -4.03c   -0.0000
iter:  69 11:04:49    -5.674995c -5.40  -4.77c   -0.0000
iter:  70 11:05:03    -5.674994c -4.45  -5.59c   -0.0000
iter:  71 11:05:18    -5.674995c -6.66  -5.80c   -0.0000
iter:  72 11:05:32    -5.674995c -7.93c -6.48c   -0.0000

Occupied states converged after 238 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:05:37  -13.649589     3.7e+00
iter:   2  11:05:43  -13.889538     6.9e+00
iter:   3  11:05:51  -14.015179     7.9e+00
iter:   4  11:05:58  -14.074013     4.7e+00
iter:   5  11:06:05  -14.077678     5.9e+00
iter:   6  11:06:13  -14.036168     4.3e+00
iter:   7  11:06:20  -14.018371     2.6e+00
iter:   8  11:06:27  -14.016882     1.6e+00
iter:   9  11:06:34  -14.030952     3.4e+01
iter:  10  11:06:41  -14.055814     1.8e+01
iter:  11  11:06:48  -14.084484     2.2e+01
iter:  12  11:06:55  -14.102609     2.1e+00
iter:  13  11:07:03  -14.103363     3.5e+00
iter:  14  11:07:10  -14.094693     3.1e+01
iter:  15  11:07:18  -14.107023     4.8e+00
iter:  16  11:07:25  -14.108814     2.6e+00
iter:  17  11:07:32  -14.108102     2.6e+00
iter:  18  11:07:39  -14.108954     1.3e+00
iter:  19  11:07:46  -14.109071     1.0e+00
iter:  20  11:07:54  -14.105506     7.7e+00
iter:  21  11:08:01  -14.106626     4.7e+00
iter:  22  11:08:08  -14.105848     7.2e+00
iter:  23  11:08:16  -14.095287     3.1e+01
iter:  24  11:08:23  -14.109199     1.7e+00
iter:  25  11:08:31  -14.110408     6.4e-01
iter:  26  11:08:38  -14.110248     1.7e+00
iter:  27  11:08:46  -14.105155     1.4e+01
iter:  28  11:08:53  -14.110759     4.3e-01
iter:  29  11:09:00  -14.111036     1.0e-01
iter:  30  11:09:07  -14.111014     3.4e-01
iter:  31  11:09:14  -14.110776     7.9e-01
iter:  32  11:09:22  -14.092965     3.9e+01
iter:  33  11:09:30  -14.109243     2.1e+00
iter:  34  11:09:37  -14.110046     6.9e-01
iter:  35  11:09:44  -14.107442     4.4e+00
iter:  36  11:09:51  -14.096776     2.7e+01
iter:  37  11:09:58  -14.105036     8.6e+00
iter:  38  11:10:06  -14.109586     9.0e-01
iter:  39  11:10:14  -14.108698     2.3e+00
iter:  40  11:10:21  -14.102281     1.8e+01
iter:  41  11:10:28  -14.107878     3.2e+00
iter:  42  11:10:35  -14.110176     2.4e-01
iter:  43  11:10:42  -14.110266     5.4e-01
iter:  44  11:10:50  -14.107836     4.6e+00
iter:  45  11:10:56  -14.109429     5.2e-01
iter:  46  11:11:04  -14.109338     3.4e-01
iter:  47  11:11:12  -14.109268     6.5e-01
iter:  48  11:11:19  -14.100901     2.0e+01
iter:  49  11:11:26  -14.109689     5.2e-01
iter:  50  11:11:33  -14.110032     1.2e-01
iter:  51  11:11:40  -14.110155     5.0e-02
iter:  52  11:11:48  -14.109909     3.5e-01
iter:  53  11:11:56  -14.102370     1.6e+01
iter:  54  11:12:03  -14.109141     1.3e+00
iter:  55  11:12:10  -14.109809     1.4e-01
iter:  56  11:12:17  -14.109727     4.3e-01
iter:  57  11:12:25  -14.109784     7.2e-01
iter:  58  11:12:32  -14.108030     6.8e+00
iter:  59  11:12:40  -14.110455     4.0e-02
iter:  60  11:12:48  -14.110516     4.6e-03
iter:  61  11:12:55  -14.110567     5.2e-02
iter:  62  11:13:03  -14.109952     1.3e+00
iter:  63  11:13:10  -14.110353     3.9e-01
iter:  64  11:13:17  -14.110555     1.2e-02
iter:  65  11:13:24  -14.110515     1.3e-01
iter:  66  11:13:32  -14.110536     2.5e-01
iter:  67  11:13:39  -14.110581     1.1e-01
iter:  68  11:13:46  -14.110664     6.6e-02
iter:  69  11:13:54  -14.110700     1.1e-01
iter:  70  11:14:01  -14.110713     1.3e-01
iter:  71  11:14:09  -14.110753     7.6e-02
iter:  72  11:14:16  -14.110769     2.4e-02
iter:  73  11:14:23  -14.110782     5.1e-02
iter:  74  11:14:31  -14.110704     1.1e-01
iter:  75  11:14:38  -14.110506     4.8e-01
iter:  76  11:14:46  -14.110674     1.1e-01
iter:  77  11:14:53  -14.110742     1.5e-02
iter:  78  11:14:59  -14.110796     9.9e-02
iter:  79  11:15:06  -14.110747     2.7e-01
iter:  80  11:15:12  -14.109466     2.9e+00
iter:  81  11:15:20  -14.110649     8.4e-02
iter:  82  11:15:27  -14.110741     4.3e-02
iter:  83  11:15:35  -14.110499     8.2e-01
iter:  84  11:15:42  -14.110166     1.3e+00
iter:  85  11:15:49  -14.109454     2.2e+00
iter:  86  11:15:56  -14.110205     1.6e-01
iter:  87  11:16:04  -14.110590     1.8e-01
iter:  88  11:16:11  -14.110808     4.1e-01
iter:  89  11:16:18  -14.110772     7.1e-01
iter:  90  11:16:26  -14.103251     2.0e+01
iter:  91  11:16:33  -14.111155     1.7e-01
iter:  92  11:16:40  -14.111351     1.4e-02
iter:  93  11:16:48  -14.111401     4.1e-01
iter:  94  11:16:55  -14.110701     2.2e+00
iter:  95  11:17:02  -14.111351     4.4e-01
iter:  96  11:17:09  -14.111684     1.1e-01
iter:  97  11:17:16  -14.111745     3.1e-01
iter:  98  11:17:23  -14.111638     9.2e-01
iter:  99  11:17:31  -14.110944     2.8e+00
iter: 100  11:17:38  -14.112098     7.4e-02
iter: 101  11:17:46  -14.112186     1.7e-02
iter: 102  11:17:53  -14.112254     5.4e-02
iter: 103  11:18:00  -14.111499     2.1e+00
iter: 104  11:18:07  -14.112307     1.1e-01
iter: 105  11:18:14  -14.112417     3.0e-03
iter: 106  11:18:21  -14.112552     3.1e-01
iter: 107  11:18:29  -14.112758     3.2e-01
iter: 108  11:18:37  -14.111857     3.9e+00
iter: 109  11:18:44  -14.113176     1.4e-01
iter: 110  11:18:51  -14.113203     2.4e-02
iter: 111  11:18:58  -14.113132     8.4e-02
iter: 112  11:19:05  -14.113076     1.5e-01
iter: 113  11:19:12  -14.112665     1.0e+00
iter: 114  11:19:20  -14.112842     1.3e-01
iter: 115  11:19:27  -14.113021     4.4e-02
iter: 116  11:19:34  -14.112422     9.5e-01
iter: 117  11:19:42  -14.110924     4.9e+00
iter: 118  11:19:50  -14.112823     5.7e-01
iter: 119  11:19:57  -14.113290     4.3e-02
iter: 120  11:20:05  -14.113197     3.1e-01
iter: 121  11:20:12  -14.113104     4.2e-01
iter: 122  11:20:19  -14.111553     3.5e+00
iter: 123  11:20:26  -14.113081     7.4e-02
iter: 124  11:20:34  -14.113317     8.7e-02
iter: 125  11:20:41  -14.112803     7.7e-01
iter: 126  11:20:48  -14.110810     1.3e+00
iter: 127  11:20:55  -14.103693     1.2e+01
iter: 128  11:21:03  -14.102984     1.8e+00
iter: 129  11:21:10  -14.104866     2.1e+00
iter: 130  11:21:17  -14.106856     4.5e+00
iter: 131  11:21:24  -14.107766     3.2e+00
iter: 132  11:21:32  -14.104870     1.6e+01
iter: 133  11:21:39  -14.110983     1.6e+00
iter: 134  11:21:47  -14.111309     4.3e-01
iter: 135  11:21:54  -14.110337     2.3e+00
iter: 136  11:22:02  -14.106205     6.8e+00
iter: 137  11:22:09  -14.106163     5.5e+00
iter: 138  11:22:16  -14.106441     3.6e+00
iter: 139  11:22:24  -14.105189     9.5e+00
iter: 140  11:22:32  -14.105911     1.7e+01
iter: 141  11:22:39  -14.111805     1.0e+00
iter: 142  11:22:47  -14.112087     4.8e-01
iter: 143  11:22:54  -14.111550     2.6e+00
iter: 144  11:23:00  -14.112131     1.2e+00
iter: 145  11:23:07  -14.110130     5.5e+00
iter: 146  11:23:14  -14.110447     1.9e+00
iter: 147  11:23:22  -14.108495     1.2e+00
iter: 148  11:23:30  -14.104406     1.3e+01
iter: 149  11:23:37  -14.106185     1.2e+01
iter: 150  11:23:44  -14.110275     1.1e+00
iter: 151  11:23:51  -14.109357     2.0e+00
iter: 152  11:23:59  -14.083599     8.2e+01
iter: 153  11:24:06  -14.108555     5.9e+00
iter: 154  11:24:13  -14.111431     5.0e-01
iter: 155  11:24:20  -14.111793     1.5e+00
iter: 156  11:24:27  -14.111973     1.6e+00
iter: 157  11:24:35  -14.102418     2.6e+01
iter: 158  11:24:42  -14.111734     1.0e+00
iter: 159  11:24:49  -14.112414     1.0e-01
iter: 160  11:24:57  -14.112310     9.4e-01
iter: 161  11:25:04  -14.111472     2.8e+00
iter: 162  11:25:11  -14.100754     3.0e+01
iter: 163  11:25:18  -14.111079     3.6e-01
iter: 164  11:25:26  -14.111052     2.3e+00
iter: 165  11:25:33  -14.110027     6.4e+00
iter: 166  11:25:41  -14.109719     6.0e+00
iter: 167  11:25:48  -14.110836     1.8e+00
iter: 168  11:25:56  -14.111796     2.5e-01
iter: 169  11:25:59  -14.111665     1.9e+00
iter: 170  11:26:00  -14.108952     1.0e+01
iter: 171  11:26:01  -14.110886     4.6e+00
iter: 172  11:26:02  -14.111857     9.8e-01
iter: 173  11:26:03  -14.112094     4.2e-01
iter: 174  11:26:04  -14.112282     7.8e-02
iter: 175  11:26:05  -14.112341     5.5e-02
iter: 176  11:26:06  -14.112373     1.9e-02
iter: 177  11:26:07  -14.111677     2.1e+00
iter: 178  11:26:08  -14.112342     9.5e-02
iter: 179  11:26:09  -14.112361     6.9e-02
iter: 180  11:26:10  -14.112289     2.8e-01
iter: 181  11:26:12  -14.112248     3.5e-01
iter: 182  11:26:12  -14.112285     1.3e-01
iter: 183  11:26:14  -14.112337     1.5e-02
iter: 184  11:26:15  -14.112341     2.2e-02
iter: 185  11:26:16  -14.112290     1.2e-01
iter: 186  11:26:17  -14.112351     8.6e-03
iter: 187  11:26:17  -14.112358     1.3e-03
iter: 188  11:26:19  -14.112360     1.1e-02
iter: 189  11:26:20  -14.112358     2.9e-02
iter: 190  11:26:21  -14.112236     3.8e-01
iter: 191  11:26:22  -14.112368     2.9e-03
iter: 192  11:26:23  -14.112372     1.3e-02
iter: 193  11:26:24  -14.112360     7.1e-02
iter: 194  11:26:25  -14.112354     1.0e-01
iter: 195  11:26:26  -14.112389     1.0e-02
iter: 196  11:26:27  -14.112399     1.6e-02
iter: 197  11:26:28  -14.112405     4.3e-02
iter: 198  11:26:29  -14.112263     5.4e-01
iter: 199  11:26:30  -14.112447     2.0e-02
iter: 200  11:26:31  -14.112457     4.8e-04

Unoccupied orbitals converged after 200 iterations

Converged after 72 iterations.

Dipole moment: (0.000000, -0.000071, 0.349259) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.587032)
   1 H  ( 0.000000,  0.000000,  0.020596)
   2 H  ( 0.000000,  0.000000,  0.020597)

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

Kinetic:        +16.813055
Potential:      -14.432749
External:        +0.000000
XC:              -8.393035
Entropy (-ST):   +0.000000
Local:           +0.337734
SIC:             +0.000000
--------------------------
Free energy:     -5.674995
Extrapolated:    -5.674995

Spin contamination: 0.952891 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.79057    1.00000    -32.21911    1.00000
    1    -18.48438    1.00000    -18.62759    1.00000
    2    -14.74867    1.00000    -15.47728    1.00000
    3    -11.77610    0.00000    -15.32688    1.00000
    4     -3.27014    0.00000     -2.45404    0.00000
    5     -1.80219    1.00000     -0.23842    0.00000
    6     -0.53377    0.00000      0.11571    0.00000
    7     -0.52700    0.00000      0.18204    0.00000
    8     -0.26322    0.00000      0.45723    0.00000
    9     -0.13336    0.00000      0.58576    0.00000
   10      0.10485    0.00000      0.75230    0.00000
   11      0.18906    0.00000      0.78285    0.00000
   12      0.21643    0.00000      0.79555    0.00000
   13      0.42853    0.00000      0.81202    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.386     0.386   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.737     0.026   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:                                0.177     0.177   0.0% |
 Hartree integrate/restrict:                 0.142     0.142   0.0% |
 Poisson:                                    0.660     0.058   0.0% |
  Communicate from 1D:                       0.087     0.087   0.0% |
  Communicate from 2D:                       0.083     0.083   0.0% |
  Communicate to 1D:                         0.105     0.105   0.0% |
  Communicate to 2D:                         0.104     0.104   0.0% |
  FFT 1D:                                    0.086     0.086   0.0% |
  FFT 2D:                                    0.137     0.137   0.0% |
 XC 3D grid:                                 2.723     2.723   0.1% |
 vbar:                                       0.008     0.008   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3548.266     6.418   0.2% |
 Apply hamiltonian:                          0.138     0.138   0.0% |
 Direct Minimisation step:                3539.189   187.346   5.3% |-|
  Get Search Direction:                   1785.139  1785.139  50.1% |-------------------|
  Gradient unoccupied orbitals:            170.562    39.057   1.1% |
   Apply hamiltonian:                      110.795   110.795   3.1% ||
   Orthonormalize:                          20.710     0.077   0.0% |
    calc_s_matrix:                           2.986     2.986   0.1% |
    inverse-cholesky:                       11.554    11.554   0.3% |
    projections:                             0.041     0.041   0.0% |
    rotate_psi_s:                            6.052     6.052   0.2% |
  Inner loop:                             1386.707    29.398   0.8% |
   Energy and gradients:                   357.370     2.136   0.1% |
    Unitary gradients:                      31.449    31.449   0.9% |
    e/g grid calculations:                 323.785     2.002   0.1% |
     Apply hamiltonian:                    321.783   321.783   9.0% |---|
   Unitary matrix:                           0.191     0.191   0.0% |
   Update Kohn-Sham energy:                999.749     0.011   0.0% |
    Density:                                82.850     0.008   0.0% |
     Atomic density matrices:               10.212    10.212   0.3% |
     Mix:                                   63.993    63.993   1.8% ||
     Multipole moments:                      3.492     3.492   0.1% |
     Pseudo density:                         5.145     5.140   0.1% |
      Symmetrize density:                    0.006     0.006   0.0% |
    Hamiltonian:                           916.888     0.562   0.0% |
     Atomic:                                 0.095     0.094   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.131     0.131   0.0% |
     Communicate:                           33.404    33.404   0.9% |
     Hartree integrate/restrict:            30.613    30.613   0.9% |
     New Kinetic Energy:                   102.178   102.178   2.9% ||
     Poisson:                              126.244     8.884   0.2% |
      Communicate from 1D:                  20.585    20.585   0.6% |
      Communicate from 2D:                  20.501    20.501   0.6% |
      Communicate to 1D:                    17.078    17.078   0.5% |
      Communicate to 2D:                    21.809    21.809   0.6% |
      FFT 1D:                               11.033    11.033   0.3% |
      FFT 2D:                               26.355    26.355   0.7% |
     XC 3D grid:                           621.592   621.592  17.4% |------|
     vbar:                                   2.069     2.069   0.1% |
  Orthonormalize:                            9.435     0.024   0.0% |
   calc_s_matrix:                            1.263     1.263   0.0% |
   inverse-cholesky:                         5.886     5.886   0.2% |
   projections:                              0.011     0.011   0.0% |
   rotate_psi_s:                             2.251     2.251   0.1% |
 Inner loop:                                 2.307     0.185   0.0% |
  Energy and gradients:                      0.341     0.014   0.0% |
   Unitary gradients:                        0.043     0.043   0.0% |
   e/g grid calculations:                    0.283     0.015   0.0% |
    Apply hamiltonian:                       0.267     0.267   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.781     0.000   0.0% |
   Density:                                  0.068     0.000   0.0% |
    Atomic density matrices:                 0.003     0.003   0.0% |
    Mix:                                     0.055     0.055   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.010     0.010   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.712     0.003   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:                             0.063     0.063   0.0% |
    Hartree integrate/restrict:              0.061     0.061   0.0% |
    New Kinetic Energy:                      0.047     0.047   0.0% |
    Poisson:                                 0.357     0.014   0.0% |
     Communicate from 1D:                    0.039     0.039   0.0% |
     Communicate from 2D:                    0.047     0.047   0.0% |
     Communicate to 1D:                      0.041     0.041   0.0% |
     Communicate to 2D:                      0.056     0.056   0.0% |
     FFT 1D:                                 0.045     0.045   0.0% |
     FFT 2D:                                 0.115     0.115   0.0% |
    XC 3D grid:                              1.172     1.172   0.0% |
    vbar:                                    0.009     0.009   0.0% |
 Orthonormalize:                             0.215     0.000   0.0% |
  Orthonormalize:                            0.215     0.001   0.0% |
   calc_s_matrix:                            0.026     0.026   0.0% |
   inverse-cholesky:                         0.114     0.114   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.074     0.074   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      13.239    13.239   0.4% |
-------------------------------------------------------------------
Total:                                              3565.629 100.0%

Memory usage: 1.08 GiB
Date: Mon Aug 21 11:26:36 2023
