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

User:   aes38@compute-76
Date:   Mon Aug 21 10:31:44 2023
Arch:   x86_64
Pid:    675705
CWD:    /users/home/aes38/Rydberg/new/water/Real/fifthext
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: 329.94 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. 0. ... 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: 329.94 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 10:33:36    -4.628264  +0.63  -4.72c   -2.0000
iter:   2 10:34:25    -5.064453  -0.09  -4.74c   -2.0000
iter:   3 10:35:08    -5.132695  -0.65  -4.87c   -2.0000
iter:   4 10:35:53    -5.183112  -0.73  -4.89c   -2.0000
iter:   5 10:36:39    -5.154149  +0.55  -4.95c   -2.0000
iter:   6 10:37:17    -5.215757  -0.09  -4.36c   -2.0000
iter:   7 10:37:55    -5.221106  -0.60  -4.68c   -2.0000
iter:   8 10:38:33    -5.218273  +0.19  -4.64c   -2.0000
iter:   9 10:39:05    -5.222718  -1.93  -4.90c   -2.0000
iter:  10 10:39:37    -5.222746  -1.68  -4.91c   -2.0000
iter:  11 10:40:10    -5.222674c -1.12  -4.62c   -2.0000
iter:  12 10:40:41    -5.221249c -0.24  -4.73c   -2.0000
iter:  13 10:41:14    -5.222883c -2.09  -5.12c   -2.0000
iter:  14 10:41:33    -5.222909c -3.13  -4.31c   -2.0000
iter:  15 10:42:06    -5.222905c -2.20  -5.17c   -2.0000
iter:  16 10:42:39    -5.222877c -1.78  -5.15c   -2.0000
iter:  17 10:43:04    -5.222924c -3.67  -5.11c   -2.0000
iter:  18 10:43:24    -5.222925c -4.86  -5.09c   -2.0000
iter:  19 10:43:45    -5.222925c -3.84  -4.90c   -2.0000
iter:  20 10:44:05    -5.222925c -3.79  -4.88c   -2.0000
iter:  21 10:44:25    -5.222922c -2.96  -4.75c   -2.0000
iter:  22 10:44:46    -5.222926c -5.53  -4.96c   -2.0000
iter:  23 10:45:07    -5.222926c -6.45  -6.03c   -2.0000
iter:  24 10:45:27    -5.222926c -5.38  -5.48c   -2.0000
iter:  25 10:45:48    -5.222926c -4.46  -5.58c   -2.0000
iter:  26 10:46:08    -5.222926c -6.10  -5.89c   -2.0000
iter:  27 10:46:28    -5.222926c -7.06  -6.46c   -2.0000
iter:  28 10:46:48    -5.222926c -6.39  -5.85c   -2.0000
iter:  29 10:47:09    -5.222926c -6.14  -6.06c   -2.0000
iter:  30 10:47:30    -5.222926c -6.56  -5.99c   -2.0000
iter:  31 10:47:51    -5.222926c -8.02c -6.63c   -2.0000

Occupied states converged after 85 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  10:47:59  -13.476347     1.4e+00
iter:   2  10:48:08  -13.522245     4.2e+00
iter:   3  10:48:19  -13.526074     1.2e+01
iter:   4  10:48:31  -13.544004     7.7e+00
iter:   5  10:48:41  -13.525856     9.8e+01
iter:   6  10:48:51  -13.538417     5.5e+01
iter:   7  10:49:02  -13.570963     7.0e+00
iter:   8  10:49:12  -13.583622     1.9e+01
iter:   9  10:49:23  -13.535108     2.0e+02
iter:  10  10:49:34  -13.622342     2.1e+01
iter:  11  10:49:45  -13.642274     1.4e+01
iter:  12  10:49:55  -13.652915     3.4e+01
iter:  13  10:50:07  -13.435588     6.0e+02
iter:  14  10:50:17  -13.670474     1.3e+01
iter:  15  10:50:27  -13.676633     5.1e-01
iter:  16  10:50:38  -13.678507     8.1e+00
iter:  17  10:50:49  -13.684201     8.5e+00
iter:  18  10:51:00  -13.621024     1.8e+02
iter:  19  10:51:10  -13.688700     1.9e+01
iter:  20  10:51:20  -13.696889     2.4e+00
iter:  21  10:51:30  -13.697759     4.1e+00
iter:  22  10:51:41  -13.697911     4.7e+00
iter:  23  10:51:52  -13.693080     1.3e+01
iter:  24  10:52:02  -13.698396     2.5e-01
iter:  25  10:52:12  -13.698397     3.9e-02
iter:  26  10:52:22  -13.697142     4.3e-01
iter:  27  10:52:33  -13.693798     5.2e+00
iter:  28  10:52:43  -13.694866     8.3e-01
iter:  29  10:52:54  -13.694407     9.1e-02
iter:  30  10:53:05  -13.693183     4.4e-01
iter:  31  10:53:15  -13.691304     2.0e+00
iter:  32  10:53:25  -13.691451     2.7e-01
iter:  33  10:53:36  -13.691487     4.4e-02
iter:  34  10:53:46  -13.691269     2.1e-01
iter:  35  10:53:57  -13.690782     1.1e+00
iter:  36  10:54:07  -13.690677     5.6e-01
iter:  37  10:54:17  -13.690683     2.2e-01
iter:  38  10:54:29  -13.690368     3.5e-01
iter:  39  10:54:39  -13.687481     5.7e+00
iter:  40  10:54:50  -13.689327     1.7e-01
iter:  41  10:55:00  -13.689386     2.8e-02
iter:  42  10:55:10  -13.689171     3.9e-02
iter:  43  10:55:21  -13.688051     8.3e-01
iter:  44  10:55:31  -13.687903     1.6e-01
iter:  45  10:55:42  -13.687085     1.2e-01
iter:  46  10:55:52  -13.686514     2.2e-01
iter:  47  10:56:03  -13.684328     1.9e+00
iter:  48  10:56:13  -13.684474     7.8e-02
iter:  49  10:56:24  -13.684726     2.3e-02
iter:  50  10:56:35  -13.685084     9.6e-02
iter:  51  10:56:46  -13.685101     7.3e-01
iter:  52  10:56:56  -13.685381     2.3e-01
iter:  53  10:57:06  -13.685443     6.8e-02
iter:  54  10:57:16  -13.685470     1.0e-01
iter:  55  10:57:27  -13.685592     2.9e-01
iter:  56  10:57:38  -13.685691     5.2e-01
iter:  57  10:57:48  -13.685921     2.9e-02
iter:  58  10:57:58  -13.685923     1.4e-02
iter:  59  10:58:08  -13.685931     2.4e-02
iter:  60  10:58:19  -13.685761     5.0e-01
iter:  61  10:58:29  -13.685950     1.3e-02
iter:  62  10:58:39  -13.685953     1.0e-03
iter:  63  10:58:50  -13.685924     2.2e-02
iter:  64  10:59:01  -13.685885     2.5e-02
iter:  65  10:59:11  -13.685742     1.1e-01
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iter: 122  11:09:05   -9.056591     1.0e+04
iter: 123  11:09:15   -7.105242     1.5e+04
iter: 124  11:09:26   -4.757394     2.1e+04
iter: 125  11:09:37   -1.955380     2.7e+04
iter: 126  11:09:47    1.346520     3.5e+04
iter: 127  11:09:57    2.603176     1.1e+04
iter: 128  11:10:08    3.780318     1.4e+04
iter: 129  11:10:17    5.131597     1.8e+04
iter: 130  11:10:28    6.663038     2.2e+04
iter: 131  11:10:39    8.386032     2.6e+04
iter: 132  11:10:49   10.315712     3.1e+04
iter: 133  11:11:00   12.467917     3.7e+04
iter: 134  11:11:10   14.837581     4.3e+04
iter: 135  11:11:20   12.761209     3.8e+04
iter: 136  11:11:30   10.696751     3.2e+04
iter: 137  11:11:40    8.609738     2.7e+04
iter: 138  11:11:50   10.679492     3.2e+04
iter: 139  11:12:01   12.940759     3.8e+04
iter: 140  11:12:11   10.739822     3.2e+04
iter: 141  11:12:22    8.671707     2.7e+04
iter: 142  11:12:32    6.708537     2.2e+04
iter: 143  11:12:42    8.696337     2.7e+04
iter: 144  11:12:53   10.896905     3.3e+04
iter: 145  11:13:03   13.325420     3.9e+04
iter: 146  11:13:14   15.870201     4.6e+04
iter: 147  11:13:24   13.474168     3.9e+04
iter: 148  11:13:35   11.024217     3.3e+04
iter: 149  11:13:45    8.790529     2.7e+04
iter: 150  11:13:56    6.751369     2.2e+04
iter: 151  11:14:07    4.911358     1.7e+04
iter: 152  11:14:17    6.776260     2.2e+04
iter: 153  11:14:27    8.865134     2.7e+04
iter: 154  11:14:37   11.217283     3.4e+04
iter: 155  11:14:48   13.827322     4.0e+04
iter: 156  11:14:59   11.236258     3.4e+04
iter: 157  11:15:10    8.814130     2.7e+04
iter: 158  11:15:21    6.646849     2.2e+04
iter: 159  11:15:31    4.721737     1.6e+04
iter: 160  11:15:42    3.038316     1.2e+04
iter: 161  11:15:52    4.735841     1.6e+04
iter: 162  11:16:03    6.687308     2.2e+04
iter: 163  11:16:12    8.929899     2.8e+04
iter: 164  11:16:23    6.653269     2.2e+04
iter: 165  11:16:33    4.643238     1.6e+04
iter: 166  11:16:44    2.909554     1.2e+04
iter: 167  11:16:54    0.680452     3.4e+04
iter: 168  11:17:04   -3.978978     2.2e+04
iter: 169  11:17:13    0.729490     3.4e+04
iter: 170  11:17:24    2.950040     1.2e+04
iter: 171  11:17:34    4.751126     1.7e+04
iter: 172  11:17:45    6.875069     2.2e+04
iter: 173  11:17:55    4.717054     1.6e+04
iter: 174  11:18:06    2.865951     1.2e+04
iter: 175  11:18:17    0.235044     3.2e+04
iter: 176  11:18:27   -4.568948     2.1e+04
iter: 177  11:18:38   -8.332584     1.2e+04
iter: 178  11:18:50   -4.530416     2.1e+04
iter: 179  11:19:00    0.357792     3.3e+04
iter: 180  11:19:10    2.952315     1.2e+04
iter: 181  11:19:21    4.895952     1.7e+04
iter: 182  11:19:31    2.924697     1.2e+04
iter: 183  11:19:41    0.107725     3.2e+04
iter: 184  11:19:52   -4.898979     2.0e+04
iter: 185  11:20:02   -8.738724     1.1e+04
iter: 186  11:20:13  -11.422594     5.1e+03
iter: 187  11:20:24  -12.950317     1.5e+03
iter: 188  11:20:35  -12.126401     3.4e+03
iter: 189  11:20:45  -12.815728     1.8e+03
iter: 190  11:20:55  -12.145528     3.3e+03
iter: 191  11:21:06  -11.865343     4.1e+03
iter: 192  11:21:15  -13.284032     7.4e+02
iter: 193  11:21:25  -13.345659     7.3e+02
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iter: 196  11:21:59  -13.138282     1.2e+03
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iter: 198  11:22:20  -13.479128     4.0e+02
iter: 199  11:22:30  -13.616149     1.8e+01
iter: 200  11:22:41  -13.608528     4.6e+01
iter: 201  11:22:51  -13.626478     1.0e+01
iter: 202  11:23:00  -13.557946     1.8e+02
iter: 203  11:23:11  -13.633431     8.4e+00
iter: 204  11:23:21  -13.637942     2.9e+00
iter: 205  11:23:32  -13.641306     4.3e+00
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iter: 208  11:24:00  -13.645732     5.6e-02
iter: 209  11:24:08  -13.641595     1.0e+01
iter: 210  11:24:15  -13.637326     1.9e+01
iter: 211  11:24:23  -13.632173     3.3e+01
iter: 212  11:24:30  -13.643135     6.9e-01
iter: 213  11:24:38  -13.643275     1.1e+00
iter: 214  11:24:45  -13.642046     1.7e+00
iter: 215  11:24:52  -13.628941     2.5e+01
iter: 216  11:24:59  -13.618275     3.7e+01
iter: 217  11:25:07  -13.633506     2.8e+00
iter: 218  11:25:14  -13.635705     3.3e-01
iter: 219  11:25:22  -13.634291     1.4e+00
iter: 220  11:25:29  -13.625129     2.2e+01
iter: 221  11:25:36  -13.621013     2.7e+01
iter: 222  11:25:43  -13.632618     3.5e-01
iter: 223  11:25:51  -13.632989     1.6e-01
iter: 224  11:25:58  -13.633116     3.7e-01
iter: 225  11:26:05  -13.629752     8.5e+00
iter: 226  11:26:13  -13.632761     6.4e-01
iter: 227  11:26:20  -13.632973     3.1e-02
iter: 228  11:26:28  -13.632614     6.2e-01
iter: 229  11:26:35  -13.632556     4.3e-01
iter: 230  11:26:42  -13.631111     3.3e+00
iter: 231  11:26:49  -13.632391     1.6e-01
iter: 232  11:26:57  -13.632450     1.7e-02
iter: 233  11:27:04  -13.632260     1.7e-01
iter: 234  11:27:12  -13.632035     3.2e-01
iter: 235  11:27:19  -13.631568     1.1e+00
iter: 236  11:27:27  -13.631911     8.7e-02
iter: 237  11:27:34  -13.632038     1.6e-02
iter: 238  11:27:41  -13.632247     2.0e-02
iter: 239  11:27:49  -13.631911     1.7e+00
iter: 240  11:27:56  -13.632512     1.7e-01
iter: 241  11:28:03  -13.632645     3.0e-03
iter: 242  11:28:10  -13.632789     6.6e-02
iter: 243  11:28:18  -13.632910     1.1e-01
iter: 244  11:28:25  -13.632939     8.8e-01
iter: 245  11:28:33  -13.633146     7.4e-03
iter: 246  11:28:40  -13.633130     1.1e-03
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iter: 249  11:29:02  -13.633069     3.2e-02
iter: 250  11:29:09  -13.633089     2.3e-03
iter: 251  11:29:17  -13.633066     4.3e-02
iter: 252  11:29:24  -13.633026     4.9e-02
iter: 253  11:29:31  -13.632408     1.2e+00
iter: 254  11:29:38  -13.632883     4.2e-02
iter: 255  11:29:46  -13.632889     6.5e-03
iter: 256  11:29:53  -13.632814     4.0e-02
iter: 257  11:30:00  -13.632804     2.4e-02
iter: 258  11:30:07  -13.632349     1.0e+00
iter: 259  11:30:15  -13.632816     4.0e-02
iter: 260  11:30:22  -13.632867     1.3e-02
iter: 261  11:30:30  -13.632963     1.8e-02
iter: 262  11:30:38  -13.632699     8.5e-01
iter: 263  11:30:46  -13.632993     1.8e-01
iter: 264  11:30:53  -13.633096     1.4e-02
iter: 265  11:31:01  -13.633121     8.4e-02
iter: 266  11:31:08  -13.633159     1.7e-01
iter: 267  11:31:16  -13.633297     4.6e-02
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iter: 269  11:31:30  -13.632869     1.4e+00
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iter: 271  11:31:45  -13.633372     2.9e-03
iter: 272  11:31:52  -13.633294     3.7e-03
iter: 273  11:32:00  -13.633199     5.9e-02
iter: 274  11:32:07  -13.633152     3.6e-02
iter: 275  11:32:14  -13.632966     2.6e-02
iter: 276  11:32:22  -13.632778     1.4e-01
iter: 277  11:32:29  -13.632821     3.9e-02
iter: 278  11:32:37  -13.632818     4.6e-02
iter: 279  11:32:45  -13.632774     9.7e-02
iter: 280  11:32:52  -13.632709     2.5e-01
iter: 281  11:32:59  -13.631305     3.3e+00
iter: 282  11:33:06  -13.632270     1.4e-01
iter: 283  11:33:14  -13.631448     2.9e+00
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iter: 285  11:33:29  -13.630527     2.1e+00
iter: 286  11:33:37  -13.617609     2.9e+01
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iter: 289  11:34:00  -13.629670     3.8e+00
iter: 290  11:34:07  -13.630580     2.0e+00
iter: 291  11:34:15  -13.630894     5.1e-01
iter: 292  11:34:22  -13.629478     2.5e+00
iter: 293  11:34:30  -13.627672     2.0e+00
iter: 294  11:34:37  -13.584545     9.8e+01
iter: 295  11:34:45  -13.623938     4.5e+00
iter: 296  11:34:53  -13.625999     1.8e+00
iter: 297  11:35:00  -13.624171     3.5e+00
iter: 298  11:35:08  -13.618642     1.1e+01
iter: 299  11:35:15  -13.622478     2.3e-01
iter: 300  11:35:23  -13.623707     2.9e-02
iter: 301  11:35:30  -13.623155     5.5e-02
iter: 302  11:35:38  -13.616641     1.3e+01
iter: 303  11:35:46  -13.618823     6.3e+00
iter: 304  11:35:54  -13.621688     3.4e-01
iter: 305  11:36:01  -13.622163     1.2e-01
iter: 306  11:36:08  -13.622152     1.6e+00
iter: 307  11:36:16  -13.622716     1.3e+00
iter: 308  11:36:24  -13.616159     2.2e+01
iter: 309  11:36:31  -13.623378     4.3e-01
iter: 310  11:36:39  -13.623498     4.2e-02
iter: 311  11:36:46  -13.623025     9.4e-01
iter: 312  11:36:54  -13.623046     5.7e-01
iter: 313  11:37:01  -13.604859     4.5e+01
iter: 314  11:37:09  -13.622434     2.1e+00
iter: 315  11:37:17  -13.623146     5.3e-01
iter: 316  11:37:24  -13.622654     7.4e-01
iter: 317  11:37:32  -13.622257     5.4e-01
iter: 318  11:37:40  -13.622182     3.0e-01
iter: 319  11:37:47  -13.621217     4.8e-01
iter: 320  11:37:55  -13.620626     1.8e+00
iter: 321  11:38:03  -13.620996     7.9e-01
iter: 322  11:38:10  -13.620876     2.8e-01
iter: 323  11:38:18  -13.620623     6.9e-01
iter: 324  11:38:25  -13.620521     5.8e-01
iter: 325  11:38:33  -13.618716     3.5e+00
iter: 326  11:38:40  -13.617634     4.0e+00
iter: 327  11:38:48  -13.619239     1.1e-01
iter: 328  11:38:56  -13.619025     2.7e-01
iter: 329  11:39:03  -13.618611     5.5e-01
iter: 330  11:39:11  -13.618026     2.5e-01
iter: 331  11:39:18  -13.617862     7.4e-02
iter: 332  11:39:25  -13.617542     4.1e-02
iter: 333  11:39:33  -13.617178     4.5e-01

Unoccupied orbitals did not converge after 333 iterations

Converged after 31 iterations.

Dipole moment: (-0.000000, 0.000000, 0.352829) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.678944)
   1 H  ( 0.000000,  0.000000, -0.054505)
   2 H  ( 0.000000,  0.000000, -0.054505)

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

Kinetic:        +17.428197
Potential:      -14.327131
External:        +0.000000
XC:              -8.657558
Entropy (-ST):   +0.000000
Local:           +0.333566
SIC:             +0.000000
--------------------------
Free energy:     -5.222926
Extrapolated:    -5.222926

Spin contamination: 0.007782 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -29.28196    1.00000    -30.92930    1.00000
    1    -17.09579    1.00000    -17.99168    1.00000
    2    -12.90496    0.00000    -16.78733    1.00000
    3    -11.60045    1.00000    -12.43698    1.00000
    4     -1.48947    0.00000     -2.96923    1.00000
    5      0.14762    0.00000     -1.28623    0.00000
    6      0.29147    0.00000     -0.59108    0.00000
    7      0.35779    0.00000     -0.36297    0.00000
    8      0.48989    0.00000     -0.06078    0.00000
    9      0.67631    0.00000      0.10447    0.00000
   10      0.75944    0.00000      0.37004    0.00000
   11      0.78342    0.00000      0.40059    0.00000
   12      0.78386    0.00000      0.43343    0.00000
   13      0.88436    0.00000      0.44499    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.339     0.339   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.793     0.002   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:                                0.153     0.153   0.0% |
 Hartree integrate/restrict:                 0.180     0.180   0.0% |
 Poisson:                                    0.619     0.044   0.0% |
  Communicate from 1D:                       0.090     0.090   0.0% |
  Communicate from 2D:                       0.111     0.111   0.0% |
  Communicate to 1D:                         0.089     0.089   0.0% |
  Communicate to 2D:                         0.067     0.067   0.0% |
  FFT 1D:                                    0.065     0.065   0.0% |
  FFT 2D:                                    0.152     0.152   0.0% |
 XC 3D grid:                                 2.820     2.820   0.1% |
 vbar:                                       0.018     0.018   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4060.863     3.772   0.1% |
 Apply hamiltonian:                          0.973     0.973   0.0% |
 Direct Minimisation step:                4051.369   268.862   6.6% |--|
  Get Search Direction:                   2840.104  2840.104  69.6% |---------------------------|
  Gradient unoccupied orbitals:            411.185    84.414   2.1% ||
   Apply hamiltonian:                      285.176   285.176   7.0% |--|
   Orthonormalize:                          41.595     0.172   0.0% |
    calc_s_matrix:                           6.321     6.321   0.2% |
    inverse-cholesky:                       24.187    24.187   0.6% |
    projections:                             0.106     0.106   0.0% |
    rotate_psi_s:                           10.808    10.808   0.3% |
  Inner loop:                              526.710    12.486   0.3% |
   Energy and gradients:                   137.108     0.772   0.0% |
    Unitary gradients:                      12.676    12.676   0.3% |
    e/g grid calculations:                 123.660     0.777   0.0% |
     Apply hamiltonian:                    122.883   122.883   3.0% ||
   Unitary matrix:                           0.102     0.102   0.0% |
   Update Kohn-Sham energy:                377.014     0.004   0.0% |
    Density:                                31.389     0.003   0.0% |
     Atomic density matrices:                4.128     4.128   0.1% |
     Mix:                                   23.949    23.949   0.6% |
     Multipole moments:                      1.283     1.283   0.0% |
     Pseudo density:                         2.026     2.011   0.0% |
      Symmetrize density:                    0.015     0.015   0.0% |
    Hamiltonian:                           345.620     0.234   0.0% |
     Atomic:                                 0.019     0.019   0.0% |
      XC Correction:                         0.000     0.000   0.0% |
     Calculate atomic Hamiltonians:          0.022     0.022   0.0% |
     Communicate:                           12.763    12.763   0.3% |
     Hartree integrate/restrict:            11.244    11.244   0.3% |
     New Kinetic Energy:                    39.267    39.267   1.0% |
     Poisson:                               47.401     3.598   0.1% |
      Communicate from 1D:                   7.446     7.446   0.2% |
      Communicate from 2D:                   7.427     7.427   0.2% |
      Communicate to 1D:                     6.676     6.676   0.2% |
      Communicate to 2D:                     7.993     7.993   0.2% |
      FFT 1D:                                4.202     4.202   0.1% |
      FFT 2D:                               10.059    10.059   0.2% |
     XC 3D grid:                           233.870   233.870   5.7% |-|
     vbar:                                   0.800     0.800   0.0% |
  Orthonormalize:                            4.507     0.025   0.0% |
   calc_s_matrix:                            0.702     0.702   0.0% |
   inverse-cholesky:                         2.682     2.682   0.1% |
   projections:                              0.005     0.005   0.0% |
   rotate_psi_s:                             1.094     1.094   0.0% |
 Inner loop:                                 4.555     0.171   0.0% |
  Energy and gradients:                      1.034     0.007   0.0% |
   Unitary gradients:                        0.095     0.095   0.0% |
   e/g grid calculations:                    0.932     0.006   0.0% |
    Apply hamiltonian:                       0.926     0.926   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   3.349     0.000   0.0% |
   Density:                                  0.251     0.000   0.0% |
    Atomic density matrices:                 0.055     0.055   0.0% |
    Mix:                                     0.182     0.182   0.0% |
    Multipole moments:                       0.003     0.003   0.0% |
    Pseudo density:                          0.011     0.011   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              3.098     0.015   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:                             0.117     0.117   0.0% |
    Hartree integrate/restrict:              0.088     0.088   0.0% |
    New Kinetic Energy:                      0.293     0.293   0.0% |
    Poisson:                                 0.503     0.033   0.0% |
     Communicate from 1D:                    0.075     0.075   0.0% |
     Communicate from 2D:                    0.086     0.086   0.0% |
     Communicate to 1D:                      0.054     0.054   0.0% |
     Communicate to 2D:                      0.132     0.132   0.0% |
     FFT 1D:                                 0.048     0.048   0.0% |
     FFT 2D:                                 0.076     0.076   0.0% |
    XC 3D grid:                              2.071     2.071   0.1% |
    vbar:                                    0.009     0.009   0.0% |
 Orthonormalize:                             0.195     0.000   0.0% |
  Orthonormalize:                            0.195     0.000   0.0% |
   calc_s_matrix:                            0.028     0.028   0.0% |
   inverse-cholesky:                         0.104     0.104   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.062     0.062   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      13.077    13.077   0.3% |
-------------------------------------------------------------------
Total:                                              4078.074 100.0%

Memory usage: 1.08 GiB
Date: Mon Aug 21 11:39:42 2023
