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

User:   aes38@compute-11
Date:   Sun Oct 22 00:45:24 2023
Arch:   x86_64
Pid:    1480349
CWD:    /users/home/aes38/Rydberg/new/water/pw/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (f5d5d6d24c)
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:  6.2.2
units:  Angstrom and eV
cores: 48
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: dzp
  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: {ecut: 600.0,
         name: pw}
  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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients: 295641 (reduced to 147821)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  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: 135*144*140 grid
  Fine grid: 270*288*280 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 270*288*280 grid
  Using the PBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 1202.81 MiB
  Calculator: 95.05 MiB
    Density: 28.57 MiB
      Arrays: 15.14 MiB
      Localized functions: 13.43 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.57 MiB
      Arrays: 11.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.33 MiB
    Wavefunctions: 54.91 MiB
      Arrays psit_nG: 1.32 MiB
      Eigensolver: 0.24 MiB
      Projections: 0.00 MiB
      Projectors: 0.40 MiB
      PW-descriptor: 52.95 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 23
Number of bands in calculation: 14
Number of valence electrons: 8
Bands to converge: all

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: False,
                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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/O.dzp.basis.gz
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 13
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=2.2969 Bohr: 2s-dz split-valence wave
    #     l=1, rc=2.8906 Bohr: 2p-dz split-valence wave
    #     l=2, rc=5.3906 Bohr: d-type Gaussian polarization
    #   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: dzp
    #   File: /users/home/share/gpaw-setups-0.9.20000/H.dzp.basis.gz
    #   Number of radial functions: 3
    #   Number of spherical harmonics: 5
    #     l=0, rc=6.4219 Bohr: 1s-sz confined orbital
    #     l=0, rc=3.6094 Bohr: 1s-dz split-valence wave
    #     l=1, rc=6.4219 Bohr: p-type Gaussian polarization
    #   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: 1202.81 MiB
  Calculator: 95.05 MiB
    Density: 28.57 MiB
      Arrays: 15.14 MiB
      Localized functions: 13.43 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 11.57 MiB
      Arrays: 11.25 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.33 MiB
    Wavefunctions: 54.91 MiB
      Arrays psit_nG: 1.32 MiB
      Eigensolver: 0.24 MiB
      Projections: 0.00 MiB
      Projectors: 0.40 MiB
      PW-descriptor: 52.95 MiB

Total number of cores used: 48
Domain decomposition: 3 x 4 x 4

Number of atoms: 3
Number of atomic orbitals: 23
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   135     0.1481
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   140     0.1470

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1482

     iter     time        total  log10-change:  magmom         iter
                         energy  eigst   dens             inner loop
iter:   1 00:48:17    -4.115652  +0.88  -4.66c   -2.0000          14
iter:   2 00:49:39    -5.017955  +0.17  -2.79    -2.0000          15
iter:   3 00:50:55    -5.417010  -0.67  -4.92c   -2.0000          14
iter:   4 00:51:49    -5.512849  -0.46  -4.44c   -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter:   5 00:52:50    -5.477642  -0.45  -0.62    -2.0000           1
MOM has detected variational collapse, occupied orbitals have changed
iter:   6 00:55:06    -3.213446  -1.25  -2.85    -2.0000          12
iter:   7 00:56:33    -3.356614  -1.21  -2.79    -2.0000          16
iter:   8 00:58:22    -3.490575  -0.89  -2.40    -2.0000          20
MOM has detected variational collapse, occupied orbitals have changed
iter:   9 00:59:39    -5.520693  -0.85  -4.08c   -2.0000           6
iter:  10 01:00:17    -5.581228  -0.67  -4.19c   -2.0000           7
iter:  11 01:00:55    -5.585054  -0.54  -4.47c   -2.0000           7
iter:  12 01:01:22    -5.620312  -2.00  -3.13    -2.0000           5
iter:  13 01:01:55    -5.621867  -2.61  -5.83c   -2.0000           6
iter:  14 01:02:28    -5.622287c -2.46  -3.51    -2.0000           6
iter:  15 01:02:55    -5.622113c -2.06  -4.00c   -2.0000           5
iter:  16 01:03:22    -5.622608c -3.13  -4.20c   -2.0000           5
iter:  17 01:03:44    -5.622693c -3.58  -2.78    -2.0000           4
iter:  18 01:04:06    -5.622764c -3.44  -2.70    -2.0000           4
iter:  19 01:04:17    -5.622820c -3.55  -4.48c   -2.0000           2
iter:  20 01:04:44    -5.622792c -3.16  -4.01c   -2.0000           5
iter:  21 01:05:06    -5.622844c -4.55  -2.86    -2.0000           4
iter:  22 01:05:12    -5.622848c -5.02  -4.25c   -2.0000           1
iter:  23 01:05:33    -5.622845c -3.96  -3.70    -2.0000           4
iter:  24 01:05:50    -5.622849c -5.13  -3.05    -2.0000           3
iter:  25 01:05:55    -5.622850c -5.36  -4.69c   -2.0000           1
iter:  26 01:06:17    -5.622842c -3.76  -3.64    -2.0000           4
iter:  27 01:06:39    -5.622850c -5.35  -3.60    -2.0000           4
iter:  28 01:06:44    -5.622850c -5.51  -4.94c   -2.0000           1
iter:  29 01:07:06    -5.622843c -3.82  -3.55    -2.0000           4
iter:  30 01:07:28    -5.622850c -5.60  -3.37    -2.0000           4
iter:  31 01:07:33    -5.622850c -5.79  -4.98c   -2.0000           1
iter:  32 01:07:55    -5.622846c -4.05  -3.60    -2.0000           4
iter:  33 01:08:17    -5.622850c -5.79  -3.40    -2.0000           4
iter:  34 01:08:23    -5.622850c -5.96  -5.06c   -2.0000           1
iter:  35 01:08:44    -5.622847c -4.13  -3.51    -2.0000           4
iter:  36 01:09:06    -5.622850c -5.89  -3.26    -2.0000           4
iter:  37 01:09:12    -5.622850c -6.06  -5.09c   -2.0000           1
iter:  38 01:09:34    -5.622847c -4.14  -3.55    -2.0000           4
iter:  39 01:09:56    -5.622850c -6.01  -3.31    -2.0000           4
iter:  40 01:10:01    -5.622850c -6.17  -5.15c   -2.0000           1
iter:  41 01:10:23    -5.622847c -4.16  -3.44    -2.0000           4
iter:  42 01:10:45    -5.622850c -6.07  -3.22    -2.0000           4
iter:  43 01:10:50    -5.622850c -6.21  -5.17c   -2.0000           1
iter:  44 01:11:12    -5.622846c -4.03  -3.47    -2.0000           4
iter:  45 01:11:39    -5.622850c -6.17  -4.03c   -2.0000           5
iter:  46 01:11:45    -5.622850c -6.31  -5.21c   -2.0000           1
iter:  47 01:12:12    -5.622844c -3.90  -4.10c   -2.0000           5
iter:  48 01:12:39    -5.622850c -6.25  -3.70    -2.0000           5
iter:  49 01:12:45    -5.622850c -6.37  -5.20c   -2.0000           1
iter:  50 01:13:12    -5.622840c -3.70  -3.87    -2.0000           5
iter:  51 01:13:40    -5.622850c -6.27  -3.01    -2.0000           5
iter:  52 01:13:45    -5.622850c -6.38  -5.17c   -2.0000           1
iter:  53 01:14:18    -5.622836c -3.49  -3.52    -2.0000           6
iter:  54 01:14:45    -5.622850c -6.33  -3.94    -2.0000           5
iter:  55 01:14:51    -5.622850c -6.41  -5.16c   -2.0000           1
iter:  56 01:15:18    -5.622831c -3.45  -3.44    -2.0000           5
iter:  57 01:15:45    -5.622850c -6.29  -3.56    -2.0000           5
iter:  58 01:15:51    -5.622851c -6.36  -5.05c   -2.0000           1
iter:  59 01:16:18    -5.622829c -3.40  -3.48    -2.0000           5
iter:  60 01:16:45    -5.622850c -6.18  -3.54    -2.0000           5
iter:  61 01:16:51    -5.622851c -6.24  -4.93c   -2.0000           1
iter:  62 01:17:18    -5.622813c -3.17  -3.42    -2.0000           5
iter:  63 01:17:46    -5.622850c -6.05  -3.43    -2.0000           5
iter:  64 01:17:51    -5.622851c -6.09  -4.82c   -2.0000           1
iter:  65 01:18:18    -5.622805c -3.10  -3.37    -2.0000           5
iter:  66 01:18:46    -5.622850c -5.95  -3.37    -2.0000           5
iter:  67 01:18:51    -5.622851c -5.97  -4.73c   -2.0000           1
iter:  68 01:19:19    -5.622760c -2.82  -3.21    -2.0000           5
iter:  69 01:19:46    -5.622850c -5.83  -3.16    -2.0000           5
iter:  70 01:19:51    -5.622850c -6.01  -4.86c   -2.0000           1
iter:  71 01:19:57    -5.622851c -6.19  -4.57c   -2.0000           1
iter:  72 01:20:24    -5.622849c -4.72  -4.36c   -2.0000           5
iter:  73 01:20:35    -5.622851c -4.84  -4.57c   -2.0000           2
iter:  74 01:21:03    -5.622822c -3.26  -3.84    -2.0000           5
iter:  75 01:21:30    -5.622850c -5.39  -3.87    -2.0000           5
iter:  76 01:21:41    -5.622851c -5.55  -4.71c   -2.0000           2
iter:  77 01:22:08    -5.622823c -3.30  -3.76    -2.0000           5
iter:  78 01:22:35    -5.622850c -5.53  -3.64    -2.0000           5
iter:  79 01:22:46    -5.622851c -5.66  -4.79c   -2.0000           2
iter:  80 01:23:14    -5.622724c -2.65  -3.26    -2.0000           5
iter:  81 01:23:47    -5.622850c -5.72  -3.85    -2.0000           6
iter:  82 01:23:57    -5.622851c -5.86  -4.75c   -2.0000           2
iter:  83 01:24:25    -5.622834c -3.53  -3.69    -2.0000           5
iter:  84 01:24:52    -5.622850c -5.78  -3.57    -2.0000           5
iter:  85 01:25:03    -5.622851c -5.88  -4.69c   -2.0000           2
iter:  86 01:25:30    -5.622843c -3.88  -3.68    -2.0000           5
iter:  87 01:25:58    -5.622850c -5.82  -3.56    -2.0000           5
iter:  88 01:26:09    -5.622851c -5.89  -4.51c   -2.0000           2
iter:  89 01:26:36    -5.622844c -3.94  -3.46    -2.0000           5
iter:  90 01:27:03    -5.622850c -5.60  -3.27    -2.0000           5
iter:  91 01:27:20    -5.622851c -5.75  -4.58c   -2.0000           3
iter:  92 01:27:47    -5.622847c -4.25  -3.61    -2.0000           5
iter:  93 01:28:14    -5.622850c -5.49  -3.36    -2.0000           5
iter:  94 01:28:31    -5.622851c -5.68  -4.53c   -2.0000           3
iter:  95 01:28:58    -5.622843c -3.89  -2.77    -2.0000           5
iter:  96 01:29:25    -5.622850c -4.67  -1.53    -2.0000           5
iter:  97 01:29:53    -5.622846c -4.18  -2.16    -2.0000           5
iter:  98 01:30:20    -5.622850c -5.40  -2.76    -2.0000           5
iter:  99 01:30:48    -5.622850c -5.16  -2.92    -2.0000           5
iter: 100 01:31:04    -5.622851c -5.25  -4.64c   -2.0000           3
iter: 101 01:31:42    -5.622236c -2.04  -3.50    -2.0000           7
iter: 102 01:32:20    -5.622850c -5.44  -3.35    -2.0000           7
iter: 103 01:32:37    -5.622850c -5.34  -4.39c   -2.0000           3
iter: 104 01:32:53    -5.622850c -5.51  -4.78c   -2.0000           3
iter: 105 01:33:26    -5.622846c -4.09  -2.69    -2.0000           6
iter: 106 01:33:53    -5.622850c -5.20  -3.12    -2.0000           5
iter: 107 01:34:04    -5.622850c -5.34  -4.79c   -2.0000           2
iter: 108 01:34:42    -5.621957c -1.79  -3.17    -2.0000           7
iter: 109 01:35:21    -5.622850c -5.57  -3.60    -2.0000           7
iter: 110 01:35:37    -5.622851c -5.96  -4.83c   -2.0000           3
iter: 111 01:35:48    -5.622851c -6.92  -4.42c   -2.0000           2
iter: 112 01:36:10    -5.622850c -4.78  -3.32    -2.0000           4
iter: 113 01:36:21    -5.622850c -4.89  -4.55c   -2.0000           2
iter: 114 01:37:05    -5.622462c -2.12  -3.40    -2.0000           8
iter: 115 01:37:43    -5.622850c -5.55  -3.03    -2.0000           7
iter: 116 01:37:59    -5.622851c -5.95  -4.75c   -2.0000           3
iter: 117 01:38:26    -5.622850c -4.84  -2.90    -2.0000           5
iter: 118 01:38:43    -5.622851c -5.06  -4.57c   -2.0000           3
iter: 119 01:39:10    -5.622845c -3.91  -2.26    -2.0000           5
iter: 120 01:39:37    -5.622850c -5.62  -2.77    -2.0000           5
iter: 121 01:39:54    -5.622851c -5.92  -4.80c   -2.0000           3
iter: 122 01:40:21    -5.622849c -4.51  -2.89    -2.0000           5
iter: 123 01:40:48    -5.622850c -6.13  -3.18    -2.0000           5
iter: 124 01:41:05    -5.622851c -6.38  -5.00c   -2.0000           3
iter: 125 01:41:32    -5.622850c -4.74  -3.19    -2.0000           5
iter: 126 01:41:59    -5.622850c -6.77  -3.33    -2.0000           5
iter: 127 01:42:16    -5.622851c -6.96  -5.29c   -2.0000           3
iter: 128 01:42:32    -5.622851c -7.97c -4.54c   -2.0000           3

Occupied states converged after 485 e/g evaluations
Unoccupied states are not converged.

Converged after 128 iterations.

Dipole moment: (-0.000001, -0.000185, 0.337188) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.742255)
   1 H  ( 0.000000,  0.000000, -0.009992)
   2 H  ( 0.000000,  0.000000, -0.009983)

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

Kinetic:        +16.188397
Potential:      -13.449261
External:        +0.000000
XC:              -8.528282
Entropy (-ST):   +0.000000
Local:           +0.166296
SIC:             +0.000000
--------------------------
Free energy:     -5.622851
Extrapolated:    -5.622851

Spin contamination: 0.010851 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -30.48632    1.00000    -32.23064    1.00000
    1    -17.93887    1.00000    -18.84799    1.00000
    2    -14.47499    1.00000    -15.40344    1.00000
    3    -11.48265    0.00000    -15.31022    1.00000
    4     -1.61419    0.00000     -3.06734    0.00000
    5      0.02087    0.00000     -1.79003    1.00000
    6      0.31007    0.00000     -0.14963    0.00000
    7      0.32722    0.00000     -0.06605    0.00000
    8      0.35098    0.00000     -0.00090    0.00000
    9      0.35146    0.00000      0.05915    0.00000
   10      0.36256    0.00000      0.21875    0.00000
   11      0.47886    0.00000      0.25538    0.00000
   12      0.62181    0.00000      0.33253    0.00000
   13      0.73056    0.00000      0.44215    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     2.536     2.536   0.1% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 2.478     0.145   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.057     0.057   0.0% |
 Communicate:                                0.046     0.046   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 2.225     2.225   0.1% |
PWDescriptor:                                0.510     0.510   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3422.691     0.195   0.0% |
 Apply H:                                    0.476     0.475   0.0% |
  HMM T:                                     0.001     0.001   0.0% |
 Density:                                    2.458     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       2.057     2.057   0.1% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.400     0.400   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                3415.608     1.646   0.0% |
  Get Search Direction:                      4.920     4.920   0.1% |
  Inner loop:                             3408.343     4.537   0.1% |
   Energy and gradients:                   300.341     0.304   0.0% |
    Unitary gradients:                       0.956     0.956   0.0% |
    e/g grid calculations:                 299.082     3.197   0.1% |
     Apply H:                              295.885   295.231   8.6% |--|
      HMM T:                                 0.654     0.654   0.0% |
   Unitary matrix:                           0.195     0.195   0.0% |
   Update Kohn-Sham energy:               3103.269     1.008   0.0% |
    Density:                              1534.886     0.016   0.0% |
     Atomic density matrices:                0.373     0.373   0.0% |
     Mix:                                 1284.532  1284.532  37.4% |--------------|
     Multipole moments:                      0.070     0.070   0.0% |
     Pseudo density:                       249.895   249.881   7.3% |--|
      Symmetrize density:                    0.014     0.014   0.0% |
    Hamiltonian:                          1567.374    90.277   2.6% ||
     Atomic:                                 0.140     0.137   0.0% |
      XC Correction:                         0.002     0.002   0.0% |
     Calculate atomic Hamiltonians:         35.199    35.199   1.0% |
     Communicate:                           29.727    29.727   0.9% |
     New Kinetic Energy:                     0.436     0.436   0.0% |
     Poisson:                                2.589     2.589   0.1% |
     XC 3D grid:                          1409.007  1409.007  41.0% |---------------|
  Orthonormalize:                            0.699     0.029   0.0% |
   calc_s_matrix:                            0.095     0.095   0.0% |
   inverse-cholesky:                         0.046     0.046   0.0% |
   projections:                              0.425     0.425   0.0% |
   rotate_psi_s:                             0.103     0.103   0.0% |
 Hamiltonian:                                2.514     0.148   0.0% |
  Atomic:                                    0.000     0.000   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.055     0.055   0.0% |
  Communicate:                               0.048     0.048   0.0% |
  New Kinetic Energy:                        0.001     0.001   0.0% |
  Poisson:                                   0.004     0.004   0.0% |
  XC 3D grid:                                2.258     2.258   0.1% |
 Orthonormalize:                             0.006     0.000   0.0% |
  Orthonormalize:                            0.006     0.000   0.0% |
   calc_s_matrix:                            0.001     0.001   0.0% |
   inverse-cholesky:                         0.002     0.002   0.0% |
   projections:                              0.002     0.002   0.0% |
   rotate_psi_s:                             0.001     0.001   0.0% |
 Subspace diag:                              1.432     0.001   0.0% |
  calc_h_matrix:                             1.425     0.004   0.0% |
   Apply H:                                  1.421     1.418   0.0% |
    HMM T:                                   0.003     0.003   0.0% |
  diagonalize:                               0.004     0.004   0.0% |
  rotate_psi:                                0.002     0.002   0.0% |
 projections:                                0.002     0.002   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.989     5.989   0.2% |
-------------------------------------------------------------------
Total:                                              3434.205 100.0%

Memory usage: 1.60 GiB
Date: Sun Oct 22 01:42:38 2023
