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

User:   aes38@compute-86
Date:   Mon Aug 21 23:44:42 2023
Arch:   x86_64
Pid:    529645
CWD:    /users/home/aes38/Rydberg/new/water/Real/fourthext
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: 325.44 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:
  convergence: {eigenstates: 1e-06}
  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: 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.)

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: 325.44 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 23:45:28    -3.492324  +0.68  -4.16c   -2.0000
iter:   2 23:45:39    -3.983322  -0.12  -4.26c   -2.0000
iter:   3 23:45:53    -4.071885  -0.58  -4.34c   -2.0000
iter:   4 23:46:07    -4.196792  -0.11  -4.02c   -2.0000
iter:   5 23:46:22    -4.310676  +0.40  -4.06c   -2.0000
iter:   6 23:46:41    -4.337511  +1.21  -4.20c   -2.0000
iter:   7 23:47:08    -4.500495  +1.54  -4.07c   -2.0000
iter:   8 23:47:46    -4.345674  +2.07  -3.51    -2.0000
iter:   9 23:48:56    -4.697122  +0.02  -4.80c   -2.0000
iter:  10 23:49:45    -4.703053  +0.10  -4.03c   -2.0000
iter:  11 23:51:00    -4.703488  +0.60  -4.44c   -2.0000
iter:  12 23:52:23    -4.561072  +1.73  -4.73c   -2.0000
iter:  13 23:53:13    -4.714054  +0.27  -3.88    -2.0000
iter:  14 23:54:21    -4.720675  -0.58  -4.42c   -2.0000
iter:  15 23:55:44    -4.712310  +0.61  -4.53c   -2.0000
iter:  16 23:57:07    -4.715281  +0.54  -4.60c   -2.0000
iter:  17 23:58:27    -4.681435  +1.16  -4.75c   -2.0000
iter:  18 23:59:44    -4.725388  -0.25  -4.36c   -2.0000
iter:  19 00:00:35    -4.727155  -1.67  -4.60c   -2.0000
iter:  20 00:01:44    -4.727239c -1.09  -4.79c   -2.0000
iter:  21 00:02:48    -4.727354c -0.99  -4.22c   -2.0000
iter:  22 00:03:57    -4.723485c +0.14  -4.72c   -2.0000
iter:  23 00:04:48    -4.727556  -1.33  -5.24c   -2.0000
iter:  24 00:05:46    -4.727747  -2.70  -3.50    -2.0000
iter:  25 00:06:37    -4.727700c -1.32  -4.92c   -2.0000
iter:  26 00:07:40    -4.727754c -1.39  -4.81c   -2.0000
iter:  27 00:08:55    -4.724701c +0.08  -4.45c   -2.0000
iter:  28 00:09:39    -4.727887c -2.44  -3.65    -2.0000
iter:  29 00:10:36    -4.727903c -3.15  -3.82    -2.0000
iter:  30 00:11:27    -4.727911c -2.40  -4.53c   -2.0000
iter:  31 00:12:30    -4.727733c -1.19  -4.52c   -2.0000
iter:  32 00:12:50    -4.727919c -2.82  -4.10c   -2.0000
iter:  33 00:13:10    -4.727924c -3.76  -4.67c   -2.0000
iter:  34 00:14:07    -4.727924c -3.17  -4.02c   -2.0000
iter:  35 00:14:27    -4.727922c -2.75  -4.33c   -2.0000
iter:  36 00:14:47    -4.727927c -4.41  -4.58c   -2.0000
iter:  37 00:15:07    -4.727927c -4.22  -4.78c   -2.0000
iter:  38 00:16:16    -4.727926c -3.65  -4.33c   -2.0000
iter:  39 00:16:37    -4.727924c -2.97  -4.36c   -2.0000
iter:  40 00:16:58    -4.727927c -4.16  -4.98c   -2.0000
iter:  41 00:17:18    -4.727927c -4.82  -4.94c   -2.0000
iter:  42 00:18:10    -4.727927c -4.20  -4.37c   -2.0000
iter:  43 00:19:20    -4.727927c -3.79  -4.17c   -2.0000
iter:  44 00:19:40    -4.727927c -4.21  -4.80c   -2.0000
iter:  45 00:20:01    -4.727927c -3.64  -4.60c   -2.0000
iter:  46 00:21:04    -4.727927c -4.13  -4.24c   -2.0000
iter:  47 00:21:24    -4.727927c -3.85  -4.74c   -2.0000
iter:  48 00:22:35    -4.727928c -4.02  -2.93    -2.0000
iter:  49 00:23:51    -4.727927c -3.65  -3.94    -2.0000
iter:  50 00:24:29    -4.727923c -2.71  -3.78    -2.0000
iter:  51 00:25:17    -4.727922c -2.62  -4.33c   -2.0000
iter:  52 00:26:45    -4.727475c -0.95  -4.81c   -2.0000
iter:  53 00:28:13    -4.724755c -0.20  -4.23c   -2.0000
iter:  54 00:30:00    -4.679516  +0.86  -4.77c   -2.0000
iter:  55 00:31:59    -4.722732  +0.04  -4.91c   -2.0000
iter:  56 00:33:45    -4.703249  +0.49  -4.81c   -2.0000
iter:  57 00:35:15    -4.721240  -0.39  -4.55c   -2.0000
iter:  58 00:36:55    -4.720429  +0.33  -4.25c   -2.0000
iter:  59 00:38:37    -4.584583  +1.72  -3.99    -2.0000
iter:  60 00:40:12    -4.747258  -0.02  -4.22c   -2.0000
iter:  61 00:41:59    -4.696743  +1.38  -4.90c   -2.0000
iter:  62 00:43:38    -4.755491  +0.88  -4.08c   -2.0000
iter:  63 00:45:25    -4.754796  +1.17  -3.83    -2.0000
iter:  64 00:47:18    -4.816812  -0.12  -4.33c   -2.0000
iter:  65 00:49:13    -4.820372  +1.02  -4.74c   -2.0000
iter:  66 00:50:29    -4.440840  +2.19  -1.67    -2.0000
iter:  67 00:52:06    -3.375189  +1.53  -3.53    -2.0000
iter:  68 00:53:02    -3.309754  +1.85  -3.95    -2.0000
iter:  69 00:54:16    -3.039977  +2.32  -3.24    -2.0000
iter:  70 00:55:13    -3.575458  +1.70  -4.63c   -2.0000
iter:  71 00:55:58    -3.607606  +1.76  -3.56    -2.0000
iter:  72 00:56:49    -3.692084  +1.77  -4.82c   -2.0000
iter:  73 00:57:59    -3.430885  +2.16  -4.32c   -2.0000
iter:  74 00:58:50    -3.969631  +1.02  -4.83c   -2.0000
iter:  75 00:59:43    -4.134050  +0.67  -4.17c   -2.0000
iter:  76 01:00:54    -2.378259  +2.82  -4.81c   -2.0000
iter:  77 01:01:58    -3.344454  +2.56  -4.59c   -2.0000
iter:  78 01:03:15    -4.108518  +2.14  -4.61c   -2.0000
iter:  79 01:04:22    -4.537018  +1.39  -4.63c   -2.0000
iter:  80 01:05:11    -4.572105  +1.24  -4.42c   -2.0000
iter:  81 01:06:28    -4.564143  +0.60  -3.12    -2.0000
iter:  82 01:07:28    -4.650914  +0.38  -2.27    -2.0000
iter:  83 01:08:41    -4.659539  +1.09  -1.67    -2.0000
iter:  84 01:10:48    -4.696445  +0.46  -1.67    -2.0000
iter:  85 01:12:04    -4.705195  -0.01  -2.63    -2.0000
iter:  86 01:13:22    -4.711148  -0.42  -2.55    -2.0000
iter:  87 01:14:39    -4.708941  -0.60  -2.66    -2.0000
iter:  88 01:15:55    -4.707132  -0.52  -2.56    -2.0000
iter:  89 01:17:14    -4.702345  -0.09  -2.61    -2.0000
iter:  90 01:19:16    -4.707251  -0.34  -3.72    -2.0000
iter:  91 01:19:53    -4.709114  -0.22  -3.04    -2.0000
iter:  92 01:20:57    -4.706387c +0.56  -4.72c   -2.0000
iter:  93 01:22:06    -4.305839  +2.01  -3.83    -2.0000
iter:  94 01:22:56    -4.710750  +0.51  -3.60    -2.0000
iter:  95 01:24:03    -4.723012  -0.44  -3.59    -2.0000
iter:  96 01:25:00    -4.725233  -1.55  -2.63    -2.0000
iter:  97 01:26:16    -4.721342c -0.99  -1.66    -2.0000
iter:  98 01:27:33    -4.719832  +0.35  -2.52    -2.0000
iter:  99 01:28:51    -4.723161c +0.11  -2.51    -2.0000
iter: 100 01:30:10    -4.721223c +0.24  -2.53    -2.0000
iter: 101 01:31:28    -4.720938c +0.33  -2.53    -2.0000
iter: 102 01:32:48    -4.713782  +0.77  -2.48    -2.0000
iter: 103 01:34:43    -4.714229  -1.03  -1.64    -2.0000
iter: 104 01:36:23    -4.723164  +0.11  -3.51    -2.0000
iter: 105 01:37:25    -4.726673  -1.38  -3.15    -2.0000
iter: 106 01:38:29    -4.725724c -0.28  -4.25c   -2.0000
iter: 107 01:39:21    -4.725944c -0.31  -3.20    -2.0000
iter: 108 01:40:18    -4.727372c -1.39  -3.18    -2.0000
iter: 109 01:41:19    -4.727058c -0.74  -3.71    -2.0000
iter: 110 01:41:57    -4.727637c -1.63  -3.64    -2.0000
iter: 111 01:42:49    -4.727688c -1.56  -2.86    -2.0000
iter: 112 01:43:47    -4.727706c -1.44  -3.54    -2.0000
iter: 113 01:44:50    -4.727751c -1.47  -4.19c   -2.0000
iter: 114 01:45:23    -4.727839c -1.99  -3.18    -2.0000
iter: 115 01:46:14    -4.727879c -3.17  -3.55    -2.0000
iter: 116 01:46:53    -4.727885c -2.47  -5.06c   -2.0000
iter: 117 01:47:32    -4.727723c -1.20  -4.27c   -2.0000
iter: 118 01:48:11    -4.727898c -2.42  -4.73c   -2.0000
iter: 119 01:48:38    -4.727910c -2.99  -4.20c   -2.0000
iter: 120 01:49:10    -4.727912c -2.77  -3.73    -2.0000
iter: 121 01:50:01    -4.727880c -1.88  -3.62    -2.0000
iter: 122 01:50:28    -4.727912c -2.51  -4.05c   -2.0000
iter: 123 01:51:27    -4.727897c -2.67  -3.47    -2.0000
iter: 124 01:52:19    -4.727923c -3.95  -3.07    -2.0000
iter: 125 01:52:40    -4.727924c -4.04  -4.70c   -2.0000
iter: 126 01:53:39    -4.727909c -2.46  -3.87    -2.0000
iter: 127 01:54:11    -4.727927c -3.94  -3.66    -2.0000
iter: 128 01:55:09    -4.727829c -2.29  -3.48    -2.0000
iter: 129 01:56:08    -4.727925c -4.68  -4.36c   -2.0000
iter: 130 01:56:29    -4.727926c -4.93  -4.72c   -2.0000
iter: 131 01:57:16    -4.727915c -2.71  -1.68    -2.0000
iter: 132 01:57:43    -4.727925c -3.63  -4.01c   -2.0000
iter: 133 01:58:36    -4.727871c -2.02  -3.33    -2.0000
iter: 134 01:59:28    -4.727926c -5.42  -3.28    -2.0000
iter: 135 01:59:49    -4.727926c -4.95  -5.04c   -2.0000
iter: 136 02:00:22    -4.727913c -2.30  -3.67    -2.0000
iter: 137 02:01:14    -4.727925c -4.01  -4.34c   -2.0000
iter: 138 02:02:13    -4.726954c -0.46  -4.51c   -2.0000
iter: 139 02:03:11    -4.727921c -2.76  -2.76    -2.0000
iter: 140 02:03:32    -4.727924c -3.06  -5.30c   -2.0000
iter: 141 02:04:17    -4.727919c -2.62  -3.28    -2.0000
iter: 142 02:04:51    -4.727928c -3.95  -3.75    -2.0000
iter: 143 02:05:39    -4.727903c -2.70  -3.20    -2.0000
iter: 144 02:06:24    -4.727926c -4.76  -3.55    -2.0000
iter: 145 02:06:46    -4.727928c -4.97  -4.60c   -2.0000
iter: 146 02:07:39    -4.727900c -2.50  -3.20    -2.0000
iter: 147 02:08:25    -4.727928c -4.19  -2.55    -2.0000
iter: 148 02:09:18    -4.727922c -2.95  -3.48    -2.0000
iter: 149 02:09:46    -4.727927c -4.28  -4.19c   -2.0000
iter: 150 02:10:53    -4.727815c -2.14  -3.39    -2.0000
iter: 151 02:11:51    -4.727927c -5.05  -3.10    -2.0000
iter: 152 02:12:12    -4.727927c -5.40  -4.98c   -2.0000
iter: 153 02:13:06    -4.727911c -2.57  -3.75    -2.0000
iter: 154 02:14:05    -4.727927c -4.70  -2.88    -2.0000
iter: 155 02:14:26    -4.727927c -4.11  -5.04c   -2.0000
iter: 156 02:14:48    -4.727927c -4.19  -4.40c   -2.0000
iter: 157 02:15:46    -4.727924c -3.40  -4.84c   -2.0000
iter: 158 02:16:20    -4.727915c -2.43  -3.77    -2.0000
iter: 159 02:17:12    -4.727917c -2.98  -3.65    -2.0000
iter: 160 02:18:11    -4.727927c -5.00  -4.52c   -2.0000
iter: 161 02:18:38    -4.727927c -5.15  -4.20c   -2.0000
iter: 162 02:19:30    -4.727917c -3.28  -4.03c   -2.0000
iter: 163 02:20:23    -4.727927c -5.39  -3.52    -2.0000
iter: 164 02:20:45    -4.727927c -5.24  -4.99c   -2.0000
iter: 165 02:21:36    -4.727910c -2.32  -3.71    -2.0000
iter: 166 02:22:27    -4.727927c -5.07  -3.41    -2.0000
iter: 167 02:22:49    -4.727927c -4.05  -5.07c   -2.0000
iter: 168 02:23:48    -4.727928c -5.48  -3.53    -2.0000
iter: 169 02:24:43    -4.727922c -3.64  -4.83c   -2.0000
iter: 170 02:25:11    -4.727927c -3.79  -4.11c   -2.0000
iter: 171 02:26:09    -4.727391c -1.40  -3.62    -2.0000
iter: 172 02:27:01    -4.727920c -2.81  -2.85    -2.0000
iter: 173 02:27:52    -4.727881c -1.80  -3.79    -2.0000
iter: 174 02:28:24    -4.727925c -2.97  -3.31    -2.0000
iter: 175 02:29:16    -4.727913c -2.40  -3.76    -2.0000
iter: 176 02:29:49    -4.727928c -4.05  -3.43    -2.0000
iter: 177 02:30:39    -4.727846c -1.91  -3.08    -2.0000
iter: 178 02:31:30    -4.727927c -4.88  -2.96    -2.0000
iter: 179 02:31:57    -4.727928c -4.91  -4.17c   -2.0000
iter: 180 02:32:54    -4.727822c -2.13  -3.69    -2.0000
iter: 181 02:33:53    -4.727927c -4.58  -3.31    -2.0000
iter: 182 02:34:26    -4.727927c -3.72  -3.71    -2.0000
iter: 183 02:35:24    -4.727820c -1.66  -3.58    -2.0000
iter: 184 02:36:19    -4.727927c -4.91  -3.39    -2.0000
iter: 185 02:36:44    -4.727927c -4.54  -4.26c   -2.0000
iter: 186 02:37:42    -4.727790c -1.79  -3.36    -2.0000
iter: 187 02:38:47    -4.727927c -4.61  -3.56    -2.0000
iter: 188 02:39:20    -4.727927c -3.52  -3.76    -2.0000
iter: 189 02:40:11    -4.727889c -2.34  -3.27    -2.0000
iter: 190 02:41:02    -4.727927c -4.76  -2.90    -2.0000
iter: 191 02:41:28    -4.727928c -4.77  -3.95    -2.0000
iter: 192 02:42:32    -4.726684c -1.83  -4.23c   -2.0000
iter: 193 02:43:31    -4.727925c -4.09  -2.79    -2.0000
iter: 194 02:44:29    -4.727923c -3.47  -4.49c   -2.0000
iter: 195 02:45:20    -4.727927c -4.87  -3.40    -2.0000
iter: 196 02:45:41    -4.727927c -5.01  -5.73c   -2.0000
iter: 197 02:46:02    -4.727927c -5.11  -5.85c   -2.0000
iter: 198 02:46:22    -4.727927c -4.86  -4.84c   -2.0000
iter: 199 02:46:55    -4.727927c -3.69  -3.54    -2.0000
iter: 200 02:47:16    -4.727927c -5.24  -5.19c   -2.0000
iter: 201 02:47:37    -4.727927c -6.24c -5.48c   -2.0000

Occupied states converged after 470 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  02:47:46  -15.087775     1.9e+00
iter:   2  02:47:57  -15.214650     2.4e+01
iter:   3  02:48:08  -15.291232     2.8e+01
iter:   4  02:48:20  -15.340865     2.8e+01
iter:   5  02:48:31  -15.399434     2.4e+01
iter:   6  02:48:42  -15.489977     1.8e+01
iter:   7  02:48:52  -15.577763     1.3e+01
iter:   8  02:49:02  -15.674011     2.9e+00
iter:   9  02:49:12  -15.715839     2.5e+00
iter:  10  02:49:23  -15.736257     4.4e+00
iter:  11  02:49:34  -15.740656     1.0e+00
iter:  12  02:49:45  -15.737089     8.0e-01
iter:  13  02:49:56  -15.738704     7.5e+00
iter:  14  02:50:07  -15.736096     5.7e+00
iter:  15  02:50:18  -15.755946     9.3e-01
iter:  16  02:50:28  -15.776707     1.8e+00
iter:  17  02:50:39  -15.800818     8.5e-01
iter:  18  02:50:49  -15.825715     8.6e+00
iter:  19  02:50:59  -15.831605     1.9e+00
iter:  20  02:51:11  -15.837813     2.8e+00
iter:  21  02:51:22  -15.840362     2.5e-01
iter:  22  02:51:33  -15.841126     3.2e-01
iter:  23  02:51:44  -15.841587     5.1e-01
iter:  24  02:51:55  -15.839394     4.8e-01
iter:  25  02:52:06  -15.838089     7.3e-01
iter:  26  02:52:17  -15.839957     2.1e-01
iter:  27  02:52:28  -15.841880     2.3e-01
iter:  28  02:52:39  -15.841320     1.6e-01
iter:  29  02:52:50  -15.837581     1.9e+00
iter:  30  02:53:00  -15.834955     1.1e-01
iter:  31  02:53:11  -15.836630     1.1e-01
iter:  32  02:53:20  -15.837935     1.5e-01
iter:  33  02:53:31  -15.837152     1.7e+00
iter:  34  02:53:41  -15.837525     1.2e-01
iter:  35  02:53:52  -15.837298     1.5e-01
iter:  36  02:54:03  -15.836980     7.1e-02
iter:  37  02:54:14  -15.836084     6.3e-01
iter:  38  02:54:25  -15.834436     9.3e-01
iter:  39  02:54:36  -15.835421     1.7e-01
iter:  40  02:54:48  -15.835790     9.3e-02
iter:  41  02:54:59  -15.835732     1.4e-01
iter:  42  02:55:09  -15.831981     9.9e+00
iter:  43  02:55:20  -15.834696     9.0e-01
iter:  44  02:55:31  -15.835201     1.4e-01
iter:  45  02:55:42  -15.835065     2.1e-02
iter:  46  02:55:54  -15.834817     5.3e-02
iter:  47  02:56:05  -15.834601     1.2e-01
iter:  48  02:56:16  -15.834689     5.9e-02
iter:  49  02:56:26  -15.834553     2.3e-02
iter:  50  02:56:38  -15.834581     6.2e-02
iter:  51  02:56:49  -15.834485     3.6e-01
iter:  52  02:57:00  -15.834684     2.3e-02
iter:  53  02:57:11  -15.834759     3.5e-02
iter:  54  02:57:22  -15.834870     4.3e-02
iter:  55  02:57:33  -15.834856     1.9e-01
iter:  56  02:57:45  -15.834914     2.7e-02
iter:  57  02:57:55  -15.834904     1.3e-02
iter:  58  02:58:06  -15.834809     3.6e-02
iter:  59  02:58:18  -15.834816     6.4e-02
iter:  60  02:58:28  -15.833175     5.2e+00
iter:  61  02:58:39  -15.834901     7.1e-02
iter:  62  02:58:49  -15.834939     1.3e-02
iter:  63  02:59:00  -15.834928     2.5e-02
iter:  64  02:59:10  -15.834828     2.8e-02
iter:  65  02:59:21  -15.834290     6.5e-01
iter:  66  02:59:32  -15.833973     3.7e-02
iter:  67  02:59:43  -15.833781     2.0e-02
iter:  68  02:59:54  -15.832958     2.8e-01
iter:  69  03:00:04  -15.832097     8.1e-01
iter:  70  03:00:15  -15.832115     6.8e-01
iter:  71  03:00:26  -15.832445     9.5e-01
iter:  72  03:00:37  -15.832807     5.9e-01
iter:  73  03:00:48  -15.832625     1.3e+00
iter:  74  03:00:59  -15.832405     4.5e-01
iter:  75  03:01:11  -15.832278     3.2e-01
iter:  76  03:01:21  -15.832483     2.2e+00
iter:  77  03:01:32  -15.833348     3.5e-01
iter:  78  03:01:42  -15.833688     1.5e-02
iter:  79  03:01:53  -15.833614     5.1e-02
iter:  80  03:02:03  -15.833819     9.5e-02
iter:  81  03:02:13  -15.829781     9.2e+00
iter:  82  03:02:24  -15.833100     2.2e-01
iter:  83  03:02:35  -15.833377     4.7e-02
iter:  84  03:02:47  -15.833521     1.8e-01
iter:  85  03:02:58  -15.833218     9.3e-01
iter:  86  03:03:09  -15.831208     3.9e+00
iter:  87  03:03:19  -15.832896     2.8e-01
iter:  88  03:03:30  -15.833361     9.1e-02
iter:  89  03:03:42  -15.833571     1.4e-01
iter:  90  03:03:53  -15.833675     2.8e-01
iter:  91  03:04:04  -15.827630     1.6e+01
iter:  92  03:04:15  -15.833549     9.8e-01
iter:  93  03:04:26  -15.834006     1.2e-02
iter:  94  03:04:38  -15.833932     2.5e-01
iter:  95  03:04:49  -15.833910     3.1e-01
iter:  96  03:04:59  -15.829541     1.1e+01
iter:  97  03:05:10  -15.833597     6.5e-01
iter:  98  03:05:21  -15.833916     7.8e-03
iter:  99  03:05:32  -15.833787     2.5e-01
iter: 100  03:05:43  -15.833798     8.0e-02
iter: 101  03:05:54  -15.832942     2.2e+00
iter: 102  03:06:05  -15.833762     2.5e-01
iter: 103  03:06:17  -15.833771     3.0e-01
iter: 104  03:06:27  -15.833806     1.2e-01
iter: 105  03:06:38  -15.833786     7.3e-02
iter: 106  03:06:49  -15.833804     4.1e-02
iter: 107  03:07:00  -15.833638     1.0e-01
iter: 108  03:07:11  -15.833569     2.3e-01
iter: 109  03:07:21  -15.833689     1.7e-02
iter: 110  03:07:33  -15.833706     2.5e-03
iter: 111  03:07:44  -15.833712     1.7e-02
iter: 112  03:07:55  -15.833707     1.9e-02
iter: 113  03:08:06  -15.833644     1.2e-01
iter: 114  03:08:17  -15.833697     2.0e-03
iter: 115  03:08:28  -15.833702     8.9e-04
iter: 116  03:08:39  -15.833695     3.6e-03
iter: 117  03:08:50  -15.833690     1.0e-02
iter: 118  03:09:02  -15.833688     1.4e-02
iter: 119  03:09:13  -15.833701     8.1e-04
iter: 120  03:09:25  -15.833707     2.2e-03
iter: 121  03:09:36  -15.833714     1.9e-03
iter: 122  03:09:48  -15.833718     1.1e-02
iter: 123  03:09:59  -15.833720     7.0e-04
iter: 124  03:10:10  -15.833717     7.6e-04
iter: 125  03:10:21  -15.833711     8.6e-04
iter: 126  03:10:32  -15.833683     3.6e-02
iter: 127  03:10:43  -15.833698     1.4e-03
iter: 128  03:10:54  -15.833698     1.7e-04

Unoccupied orbitals converged after 128 iterations

Converged after 201 iterations.

Dipole moment: (0.000870, -0.001391, 0.255808) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.760718)
   1 H  ( 0.000000,  0.000000, -0.012180)
   2 H  ( 0.000000,  0.000000, -0.012499)

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

Kinetic:        +23.359609
Potential:      -20.008086
External:        +0.000000
XC:              -9.280118
Entropy (-ST):   +0.000000
Local:           +0.354495
SIC:             +0.000000
--------------------------
Free energy:     -5.574100
Extrapolated:    -5.574100

Spin contamination: 0.007713 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.78458    1.00000    -34.40097    1.00000
    1    -20.42967    1.00000    -20.98912    1.00000
    2    -16.36637    1.00000    -17.41039    1.00000
    3    -13.53288    0.00000    -17.17160    1.00000
    4     -3.79584    0.00000     -3.80429    0.00000
    5     -1.83694    0.00000     -2.33799    1.00000
    6      0.07173    0.00000     -1.60861    0.00000
    7      0.13936    0.00000     -1.23330    0.00000
    8      0.37854    0.00000     -1.20391    0.00000
    9      0.46224    0.00000     -0.67222    0.00000
   10      0.71996    0.00000     -0.19075    0.00000
   11      0.77377    0.00000     -0.17128    0.00000
   12      0.81476    0.00000     -0.05754    0.00000
   13      0.81926    0.00000     -0.03515    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.071     0.071   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.154     0.004   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:                                0.038     0.038   0.0% |
 Hartree integrate/restrict:                 0.045     0.045   0.0% |
 Poisson:                                    0.231     0.016   0.0% |
  Communicate from 1D:                       0.033     0.033   0.0% |
  Communicate from 2D:                       0.031     0.031   0.0% |
  Communicate to 1D:                         0.033     0.033   0.0% |
  Communicate to 2D:                         0.031     0.031   0.0% |
  FFT 1D:                                    0.019     0.019   0.0% |
  FFT 2D:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 0.825     0.825   0.0% |
 vbar:                                       0.010     0.010   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               12419.066    21.393   0.2% |
 Apply hamiltonian:                          1.533     1.533   0.0% |
 Direct Minimisation step:               12318.317   384.936   3.1% ||
  Get Search Direction:                   3415.842  3415.842  27.5% |----------|
  Gradient unoccupied orbitals:            186.316    36.707   0.3% |
   Apply hamiltonian:                      132.236   132.236   1.1% |
   Orthonormalize:                          17.373     0.083   0.0% |
    calc_s_matrix:                           2.900     2.900   0.0% |
    inverse-cholesky:                       10.030    10.030   0.1% |
    projections:                             0.045     0.045   0.0% |
    rotate_psi_s:                            4.315     4.315   0.0% |
  Inner loop:                             8304.433   157.089   1.3% ||
   Energy and gradients:                  2140.568    14.864   0.1% |
    Unitary gradients:                     184.828   184.828   1.5% ||
    e/g grid calculations:                1940.875    14.402   0.1% |
     Apply hamiltonian:                   1926.473  1926.473  15.5% |-----|
   Unitary matrix:                           1.175     1.175   0.0% |
   Update Kohn-Sham energy:               6005.602     0.101   0.0% |
    Density:                               489.185     0.122   0.0% |
     Atomic density matrices:               53.835    53.835   0.4% |
     Mix:                                  382.784   382.784   3.1% ||
     Multipole moments:                     20.106    20.106   0.2% |
     Pseudo density:                        32.337    32.294   0.3% |
      Symmetrize density:                    0.044     0.044   0.0% |
    Hamiltonian:                          5516.316     4.044   0.0% |
     Atomic:                                 0.517     0.511   0.0% |
      XC Correction:                         0.006     0.006   0.0% |
     Calculate atomic Hamiltonians:          0.622     0.622   0.0% |
     Communicate:                          199.074   199.074   1.6% ||
     Hartree integrate/restrict:           187.074   187.074   1.5% ||
     New Kinetic Energy:                   618.807   618.807   5.0% |-|
     Poisson:                              733.833    54.339   0.4% |
      Communicate from 1D:                 113.340   113.340   0.9% |
      Communicate from 2D:                 117.523   117.523   0.9% |
      Communicate to 1D:                    98.313    98.313   0.8% |
      Communicate to 2D:                   117.734   117.734   0.9% |
      FFT 1D:                               69.432    69.432   0.6% |
      FFT 2D:                              163.153   163.153   1.3% ||
     XC 3D grid:                          3759.082  3759.082  30.3% |-----------|
     vbar:                                  13.262    13.262   0.1% |
  Orthonormalize:                           26.789     0.112   0.0% |
   calc_s_matrix:                            4.354     4.354   0.0% |
   inverse-cholesky:                        14.994    14.994   0.1% |
   projections:                              0.057     0.057   0.0% |
   rotate_psi_s:                             7.271     7.271   0.1% |
 Inner loop:                                48.627     0.866   0.0% |
  Energy and gradients:                     12.418     0.071   0.0% |
   Unitary gradients:                        1.093     1.093   0.0% |
   e/g grid calculations:                   11.253     0.079   0.0% |
    Apply hamiltonian:                      11.174    11.174   0.1% |
  Unitary matrix:                            0.004     0.004   0.0% |
  Update Kohn-Sham energy:                  35.340     0.000   0.0% |
   Density:                                  2.977     0.000   0.0% |
    Atomic density matrices:                 0.376     0.376   0.0% |
    Mix:                                     2.258     2.258   0.0% |
    Multipole moments:                       0.183     0.183   0.0% |
    Pseudo density:                          0.160     0.160   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             32.362     0.014   0.0% |
    Atomic:                                  0.002     0.002   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             1.136     1.136   0.0% |
    Hartree integrate/restrict:              1.061     1.061   0.0% |
    New Kinetic Energy:                      3.589     3.589   0.0% |
    Poisson:                                 4.278     0.284   0.0% |
     Communicate from 1D:                    0.654     0.654   0.0% |
     Communicate from 2D:                    0.677     0.677   0.0% |
     Communicate to 1D:                      0.563     0.563   0.0% |
     Communicate to 2D:                      0.674     0.674   0.0% |
     FFT 1D:                                 0.451     0.451   0.0% |
     FFT 2D:                                 0.974     0.974   0.0% |
    XC 3D grid:                             22.234    22.234   0.2% |
    vbar:                                    0.047     0.047   0.0% |
 Orthonormalize:                             0.046     0.000   0.0% |
  Orthonormalize:                            0.046     0.000   0.0% |
   calc_s_matrix:                            0.009     0.009   0.0% |
   inverse-cholesky:                         0.010     0.010   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.026     0.026   0.0% |
 Subspace diag:                             29.150     0.005   0.0% |
  calc_h_matrix:                            26.834     0.684   0.0% |
   Apply hamiltonian:                       26.150    26.150   0.2% |
  diagonalize:                               1.644     1.644   0.0% |
  rotate_psi:                                0.667     0.667   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       5.949     5.949   0.0% |
-------------------------------------------------------------------
Total:                                             12426.241 100.0%

Memory usage: 1.47 GiB
Date: Tue Aug 22 03:11:48 2023
