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

User:   aes38@compute-89
Date:   Thu Aug 17 14:13:36 2023
Arch:   x86_64
Pid:    420533
CWD:    /users/home/aes38/Rydberg/new/water/complex/startfd/thirdext
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: {force_complex_dtype: True,
         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: 327.16 MiB
  Calculator: 149.84 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: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

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

... initialized

Input parameters:
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: True,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}

Input parameters:
  occupations: {name: mom,
                numbers: [[1. 1. 1. ... 0. 0. 0.]
 [1. 1. 1. ... 0. 0. 0.]],
                update_numbers: True,
                use_fixed_occupations: False,
                use_projections: True}

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

Initialize ...

species:
  O:
    name: Oxygen
    id: 32ecd46bf208036f09c70b0ec9a88b78
    Z: 8.0
    valence: 6
    core: 2
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/O.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.21,
                           lmax: 2}
    cutoffs: {filter: 1.17,
              core: 0.83}
    valence states:
      #              energy  rcut
      - 2s(2.00)   -23.961   0.688
      - 2p(4.00)    -9.029   0.598
      -  s           3.251   0.688
      -  p          18.182   0.598
      -  d           0.000   0.619
  
    # LCAO basis set for O:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/O.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 8
    #   Number of spherical harmonics: 22
    #     l=0, rc=4.3438 Bohr: 2s-sz confined orbital
    #     l=1, rc=5.3906 Bohr: 2p-sz confined orbital
    #     l=0, rc=5.6562 Bohr: NGTO(s,0.3023000)
    #     l=0, rc=10.3906 Bohr: NGTO(s,0.0789600)
    #     l=1, rc=5.9062 Bohr: NGTO(p,0.2753000)
    #     l=1, rc=11.0312 Bohr: NGTO(p,0.0685600)
    #     l=2, rc=3.1406 Bohr: NGTO(d,1.1850000)
    #     l=2, rc=5.6250 Bohr: NGTO(d,0.3320000)
    #   Number of RI-basis functions 0

  H:
    name: Hydrogen
    id: d65de229564ff8ea4db303e23b6d1ecf
    Z: 1.0
    valence: 1
    core: 0
    charge: 0.0
    file: /users/home/share/gpaw-setups-0.9.20000/H.PBE.gz
    compensation charges: {type: gauss,
                           rc: 0.15,
                           lmax: 2}
    cutoffs: {filter: 0.85,
              core: 0.53}
    valence states:
      #              energy  rcut
      - 1s(1.00)    -6.494   0.476
      -  s          20.717   0.476
      -  p           0.000   0.476
  
    # LCAO basis set for H:
    #   Name: aug-cc-pVDZ_PBE.sz
    #   File: /users/home/aes38/basissets/H.aug-cc-pVDZ_PBE.sz.basis
    #   Number of radial functions: 5
    #   Number of spherical harmonics: 9
    #     l=0, rc=6.6406 Bohr: 1s-sz confined orbital
    #     l=0, rc=8.5469 Bohr: NGTO(s,0.1220000)
    #     l=0, rc=16.0469 Bohr: NGTO(s,0.0297400)
    #     l=1, rc=3.7969 Bohr: NGTO(p,0.7270000)
    #     l=1, rc=7.9844 Bohr: NGTO(p,0.1410000)
    #   Number of RI-basis functions 0

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 1000
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Eigensolver
   Direct minimisation using exponential transformation.
       Search direction: L-BFGS algorithm
       Line search: step size equals one
       Preconditioning: True
       Orbital-density self-interaction corrections: ks
       WARNING: do not use it for metals as occupation numbers are
                not found variationally
 

Density mixing:
  Method: difference
  Backend: no-mixing
  Linear mixing parameter: 0
  old densities: 0
  Damping of long wavelength oscillations: 0 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 424.39 MiB
  Calculator: 149.84 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: 76.77 MiB
      Arrays psit_nG: 65.12 MiB
      Eigensolver: 11.63 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 14:15:01    -3.554867  +0.68  -4.43c   -2.0000
iter:   2 14:15:35    -4.054822  -0.10  -3.20    -2.0000
iter:   3 14:16:13    -4.153035  -0.52  -4.20c   -2.0000
iter:   4 14:16:56    -4.304111  +0.00  -4.20c   -2.0000
iter:   5 14:17:42    -4.439557  +0.41  -4.39c   -2.0000
iter:   6 14:18:22    -4.544594  +0.97  -4.65c   -2.0000
iter:   7 14:19:02    -4.689933  +1.34  -4.67c   -2.0000
iter:   8 14:19:51    -4.303512  +2.30  -5.06c   -2.0000
iter:   9 14:20:31    -4.868726  +0.16  -4.86c   -2.0000
iter:  10 14:21:10    -4.870027  +0.67  -4.36c   -2.0000
iter:  11 14:21:48    -4.890249  -0.41  -3.85    -2.0000
iter:  12 14:22:26    -4.896719  -0.58  -4.83c   -2.0000
iter:  13 14:23:02    -4.897343  +0.13  -4.93c   -2.0000
iter:  14 14:23:43    -4.840275  +1.37  -4.64c   -2.0000
iter:  15 14:24:22    -4.904766  -1.43  -4.67c   -2.0000
iter:  16 14:25:03    -4.905110  -1.43  -3.91    -2.0000
iter:  17 14:25:42    -4.905359c -1.16  -3.98    -2.0000
iter:  18 14:26:19    -4.903536c -0.09  -3.57    -2.0000
iter:  19 14:27:00    -4.905467c -0.81  -4.46c   -2.0000
iter:  20 14:27:37    -4.905948c -1.89  -4.17c   -2.0000
iter:  21 14:28:21    -4.906013c -1.78  -5.11c   -2.0000
iter:  22 14:29:00    -4.905637c -0.75  -4.33c   -2.0000
iter:  23 14:29:39    -4.906038c -1.27  -4.17c   -2.0000
iter:  24 14:30:31    -4.906361c -1.11  -5.18c   -2.0000
iter:  25 14:31:27    -4.887827  +0.76  -4.73c   -2.0000
iter:  26 14:32:25    -4.557309  +2.05  -2.10    -2.0000
iter:  27 14:33:13    -4.630581  +1.36  -3.96    -2.0000
iter:  28 14:33:30    -4.582438  +1.70  -3.51    -2.0000
iter:  29 14:33:53    -4.574391  +1.94  -3.72    -2.0000
iter:  30 14:34:19    -3.333105  +2.70  -4.05c   -2.0000
iter:  31 14:34:51    -4.776901  +1.32  -3.45    -2.0000
iter:  32 14:35:25    -4.844076  +0.83  -2.46    -2.0000
iter:  33 14:35:57    -4.854800  +0.73  -2.65    -2.0000
iter:  34 14:36:16    -4.855546  +0.72  -2.68    -2.0000
iter:  35 14:36:38    -4.875660  -0.08  -3.59    -2.0000
iter:  36 14:36:55    -4.889472  -0.85  -1.98    -2.0000
iter:  37 14:37:18    -4.889747  -0.25  -3.24    -2.0000
iter:  38 14:37:29    -4.886327c +0.52  -2.83    -2.0000
iter:  39 14:37:46    -4.898396  -0.89  -2.13    -2.0000
iter:  40 14:38:05    -4.898146  +0.23  -2.54    -2.0000
iter:  41 14:38:23    -4.898444c +0.23  -2.56    -2.0000
iter:  42 14:38:42    -4.899455c +0.26  -2.55    -2.0000
iter:  43 14:39:00    -4.900122c +0.30  -2.56    -2.0000
iter:  44 14:39:19    -4.899302c +0.24  -2.56    -2.0000
iter:  45 14:39:37    -4.898950c +0.21  -2.55    -2.0000
iter:  46 14:39:56    -4.899769c +0.25  -2.55    -2.0000
iter:  47 14:40:14    -4.901686c +0.35  -2.58    -2.0000
iter:  48 14:40:34    -4.900161c -0.53  -2.91    -2.0000
iter:  49 14:40:47    -4.900704c +0.18  -3.35    -2.0000
iter:  50 14:41:04     1.974402  +0.21  -2.49    -2.0000
iter:  51 14:41:24    -2.962992  -0.21  -1.52    -2.0000
iter:  52 14:41:43    -2.968058  +2.63  -2.54    -2.0000
iter:  53 14:42:01    -4.637463  +1.19  -3.62    -2.0000
iter:  54 14:42:19    -4.361893  -0.79  -1.72    -2.0000
iter:  55 14:42:39    -4.688295  +0.93  -3.41    -2.0000
iter:  56 14:42:56    -4.697222  -0.13  -1.90    -2.0000
iter:  57 14:43:12    -4.770451  +0.84  -4.13c   -2.0000
iter:  58 14:43:25    -4.874699  +0.78  -4.48c   -2.0000
iter:  59 14:43:36    -4.891696  +0.27  -4.40c   -2.0000
iter:  60 14:43:47    -4.886590  +0.50  -4.42c   -2.0000
iter:  61 14:43:59    -4.899380  -0.30  -4.38c   -2.0000
iter:  62 14:44:07    -4.896424  +0.43  -4.29c   -2.0000
iter:  63 14:44:19    -4.904667  -0.94  -4.28c   -2.0000
iter:  64 14:44:27    -4.903806  -0.27  -4.66c   -2.0000
iter:  65 14:44:37    -4.905495c -1.69  -4.24c   -2.0000
iter:  66 14:44:47    -4.904697c -0.46  -4.26c   -2.0000
iter:  67 14:44:54    -4.904982c -0.55  -4.10c   -2.0000
iter:  68 14:45:04    -4.904791c -0.42  -4.56c   -2.0000
iter:  69 14:45:15    -4.901330c +0.16  -4.40c   -2.0000
iter:  70 14:45:26    -4.906007  -2.13  -4.48c   -2.0000
iter:  71 14:45:33    -4.906034  -2.77  -4.80c   -2.0000
iter:  72 14:45:42    -4.906040c -2.18  -4.51c   -2.0000
iter:  73 14:45:48    -4.906025c -1.89  -4.63c   -2.0000
iter:  74 14:45:55    -4.906054c -2.43  -4.63c   -2.0000
iter:  75 14:46:02    -4.906064c -3.08  -4.49c   -2.0000
iter:  76 14:46:09    -4.906042c -2.06  -4.72c   -2.0000
iter:  77 14:46:16    -4.906065c -2.65  -4.93c   -2.0000
iter:  78 14:46:23    -4.906070c -3.23  -4.58c   -2.0000
iter:  79 14:46:30    -4.906065c -2.80  -4.78c   -2.0000
iter:  80 14:46:38    -4.906012c -1.72  -4.18c   -2.0000
iter:  81 14:46:45    -4.906070c -2.80  -5.00c   -2.0000
iter:  82 14:46:52    -4.906076c -3.17  -4.61c   -2.0000
iter:  83 14:47:02    -4.906074c -2.92  -5.09c   -2.0000
iter:  84 14:47:07    -4.906056c -2.11  -4.08c   -2.0000
iter:  85 14:47:14    -4.906065c -2.24  -4.93c   -2.0000
iter:  86 14:47:21    -4.905933c -1.34  -4.41c   -2.0000
iter:  87 14:47:28    -4.906078c -2.60  -4.64c   -2.0000
iter:  88 14:47:33    -4.906087c -4.54  -4.70c   -2.0000
iter:  89 14:47:39    -4.906086c -3.54  -5.04c   -2.0000
iter:  90 14:47:46    -4.906084c -2.91  -4.89c   -2.0000
iter:  91 14:47:52    -4.906084c -2.85  -4.75c   -2.0000
iter:  92 14:47:59    -4.906087c -3.63  -5.17c   -2.0000
iter:  93 14:48:05    -4.906088c -3.91  -4.97c   -2.0000
iter:  94 14:48:12    -4.906087c -4.12  -4.72c   -2.0000
iter:  95 14:48:19    -4.906086c -3.22  -4.92c   -2.0000
iter:  96 14:48:25    -4.906088c -4.02  -4.90c   -2.0000
iter:  97 14:48:32    -4.906088c -4.17  -5.05c   -2.0000
iter:  98 14:48:38    -4.906088c -4.69  -5.15c   -2.0000
iter:  99 14:48:43    -4.906088c -4.35  -5.43c   -2.0000
iter: 100 14:48:50    -4.906088c -3.98  -4.67c   -2.0000
iter: 101 14:48:55    -4.906088c -3.82  -5.15c   -2.0000
iter: 102 14:49:01    -4.906089c -4.61  -5.15c   -2.0000
iter: 103 14:49:06    -4.906089c -5.63  -5.20c   -2.0000
iter: 104 14:49:10    -4.906089c -4.78  -5.49c   -2.0000
iter: 105 14:49:14    -4.906089c -4.71  -5.50c   -2.0000
iter: 106 14:49:20    -4.906089c -5.56  -5.07c   -2.0000
iter: 107 14:49:25    -4.906089c -4.83  -5.53c   -2.0000
iter: 108 14:49:29    -4.906089c -5.23  -5.92c   -2.0000
iter: 109 14:49:33    -4.906089c -5.83  -5.61c   -2.0000
iter: 110 14:49:37    -4.906089c -5.75  -5.90c   -2.0000
iter: 111 14:49:41    -4.906089c -5.77  -5.39c   -2.0000
iter: 112 14:49:44    -4.906089c -5.65  -5.92c   -2.0000
iter: 113 14:49:50    -4.906089c -5.97  -5.08c   -2.0000
iter: 114 14:49:54    -4.906089c -5.78  -5.92c   -2.0000
iter: 115 14:49:59    -4.906089c -5.75  -5.57c   -2.0000
iter: 116 14:50:03    -4.906089c -6.42  -6.04c   -2.0000
iter: 117 14:50:07    -4.906089c -5.85  -5.51c   -2.0000
iter: 118 14:50:11    -4.906089c -5.60  -5.62c   -2.0000
iter: 119 14:50:16    -4.906089c -5.25  -5.36c   -2.0000
iter: 120 14:50:22    -4.906089c -5.84  -5.38c   -2.0000
iter: 121 14:50:26    -4.906089c -6.24  -6.08c   -2.0000
iter: 122 14:50:31    -4.906089c -5.34  -5.63c   -2.0000
iter: 123 14:50:37    -4.906089c -5.73  -5.40c   -2.0000
iter: 124 14:50:40    -4.906089c -6.25  -5.89c   -2.0000
iter: 125 14:50:44    -4.906089c -6.54  -6.26c   -2.0000
iter: 126 14:50:48    -4.906089c -5.84  -6.37c   -2.0000
iter: 127 14:50:52    -4.906089c -5.76  -6.45c   -2.0000
iter: 128 14:50:56    -4.906089c -5.81  -6.15c   -2.0000
iter: 129 14:51:00    -4.906089c -5.15  -6.02c   -2.0000
iter: 130 14:51:04    -4.906089c -5.99  -6.50c   -2.0000
iter: 131 14:51:08    -4.906089c -6.20  -6.03c   -2.0000
iter: 132 14:51:12    -4.906089c -5.72  -5.63c   -2.0000
iter: 133 14:51:16    -4.906089c -5.51  -5.90c   -2.0000
iter: 134 14:51:20    -4.906089c -5.90  -6.09c   -2.0000
iter: 135 14:51:25    -4.906089c -5.92  -5.04c   -2.0000
iter: 136 14:51:29    -4.906089c -6.24  -6.05c   -2.0000
iter: 137 14:51:34    -4.906089c -5.99  -5.18c   -2.0000
iter: 138 14:51:38    -4.906089c -6.11  -5.95c   -2.0000
iter: 139 14:51:42    -4.906089c -5.62  -5.58c   -2.0000
iter: 140 14:51:46    -4.906089c -6.40  -6.11c   -2.0000
iter: 141 14:51:50    -4.906089c -6.88  -6.80c   -2.0000
iter: 142 14:51:54    -4.906089c -5.97  -6.09c   -2.0000
iter: 143 14:51:58    -4.906089c -5.79  -6.53c   -2.0000
iter: 144 14:52:02    -4.906089c -5.75  -6.27c   -2.0000
iter: 145 14:52:06    -4.906089c -5.40  -6.01c   -2.0000
iter: 146 14:52:09    -4.906089c -5.84  -6.55c   -2.0000
iter: 147 14:52:13    -4.906089c -6.24  -6.50c   -2.0000
iter: 148 14:52:17    -4.906089c -6.39  -7.05c   -2.0000
iter: 149 14:52:21    -4.906089c -6.11  -6.10c   -2.0000
iter: 150 14:52:25    -4.906089c -6.00  -6.71c   -2.0000
iter: 151 14:52:29    -4.906089c -5.69  -5.98c   -2.0000
iter: 152 14:52:34    -4.906089c -6.71  -5.22c   -2.0000
iter: 153 14:52:46    -4.903250c -0.06  -3.96    -2.0000
iter: 154 14:52:56    -4.906089c -6.37  -4.03c   -2.0000
iter: 155 14:53:01    -4.906089c -4.76  -4.21c   -2.0000
iter: 156 14:53:05    -4.906089c -6.17  -5.29c   -2.0000
iter: 157 14:53:09    -4.906089c -6.06  -5.74c   -2.0000
iter: 158 14:53:14    -4.906089c -5.53  -4.91c   -2.0000
iter: 159 14:53:18    -4.906089c -5.63  -5.78c   -2.0000
iter: 160 14:53:22    -4.906089c -5.38  -5.75c   -2.0000
iter: 161 14:53:26    -4.906089c -6.21  -6.31c   -2.0000
iter: 162 14:53:30    -4.906089c -5.78  -5.89c   -2.0000
iter: 163 14:53:34    -4.906089c -5.89  -6.33c   -2.0000
iter: 164 14:53:39    -4.906089c -6.06  -4.81c   -2.0000
iter: 165 14:53:43    -4.906089c -5.66  -5.79c   -2.0000
iter: 166 14:53:47    -4.906089c -6.04  -5.53c   -2.0000
iter: 167 14:53:51    -4.906089c -5.92  -5.90c   -2.0000
iter: 168 14:53:55    -4.906089c -5.92  -6.18c   -2.0000
iter: 169 14:53:59    -4.906089c -5.69  -5.92c   -2.0000
iter: 170 14:54:03    -4.906089c -6.01  -5.97c   -2.0000
iter: 171 14:54:07    -4.906089c -6.09  -5.67c   -2.0000
iter: 172 14:54:12    -4.906089c -6.12  -4.68c   -2.0000
iter: 173 14:54:16    -4.906089c -6.20  -5.74c   -2.0000
iter: 174 14:54:20    -4.906089c -6.01  -5.66c   -2.0000
iter: 175 14:54:24    -4.906089c -5.72  -5.82c   -2.0000
iter: 176 14:54:28    -4.906089c -6.31  -6.12c   -2.0000
iter: 177 14:54:32    -4.906089c -6.06  -5.59c   -2.0000
iter: 178 14:54:36    -4.906089c -6.37  -5.76c   -2.0000
iter: 179 14:54:39    -4.906089c -5.48  -5.22c   -2.0000
iter: 180 14:54:43    -4.906089c -5.98  -5.52c   -2.0000
iter: 181 14:54:49    -4.906089c -5.18  -4.23c   -2.0000
iter: 182 14:54:54    -4.906089c -4.60  -4.37c   -2.0000
iter: 183 14:55:00    -4.906088c -3.85  -4.90c   -2.0000
iter: 184 14:55:05    -4.906089c -5.02  -4.90c   -2.0000
iter: 185 14:55:10    -4.906089c -6.10  -5.01c   -2.0000
iter: 186 14:55:14    -4.906089c -5.69  -5.71c   -2.0000
iter: 187 14:55:18    -4.906089c -6.13  -5.79c   -2.0000
iter: 188 14:55:22    -4.906089c -7.08  -6.30c   -2.0000
iter: 189 14:55:26    -4.906089c -6.46  -6.40c   -2.0000
iter: 190 14:55:30    -4.906089c -6.12  -6.28c   -2.0000
iter: 191 14:55:34    -4.906089c -6.07  -6.38c   -2.0000
iter: 192 14:55:38    -4.906089c -6.14  -6.09c   -2.0000
iter: 193 14:55:42    -4.906089c -6.40  -5.91c   -2.0000
iter: 194 14:55:46    -4.906089c -5.65  -5.25c   -2.0000
iter: 195 14:55:51    -4.906089c -5.62  -4.45c   -2.0000
iter: 196 14:55:55    -4.906089c -5.63  -5.25c   -2.0000
iter: 197 14:56:00    -4.906089c -4.97  -4.04c   -2.0000
iter: 198 14:56:06    -4.906089c -5.05  -4.15c   -2.0000
iter: 199 14:56:11    -4.906088c -3.88  -4.70c   -2.0000
iter: 200 14:56:16    -4.906089c -7.08  -5.26c   -2.0000
iter: 201 14:56:20    -4.906089c -7.00  -5.90c   -2.0000
iter: 202 14:56:24    -4.906089c -6.71  -5.12c   -2.0000
iter: 203 14:56:30    -4.906089c -6.59  -4.68c   -2.0000
iter: 204 14:56:35    -4.906089c -5.30  -5.05c   -2.0000
iter: 205 14:56:40    -4.906089c -5.98  -4.92c   -2.0000
iter: 206 14:56:46    -4.906089c -6.29  -5.68c   -2.0000
iter: 207 14:56:50    -4.906089c -7.01  -6.29c   -2.0000
iter: 208 14:56:54    -4.906089c -7.32  -6.32c   -2.0000
iter: 209 14:56:58    -4.906089c -7.23  -6.66c   -2.0000
iter: 210 14:57:01    -4.906089c -6.57  -6.32c   -2.0000
iter: 211 14:57:05    -4.906089c -6.71  -6.47c   -2.0000
iter: 212 14:57:09    -4.906089c -6.89  -6.49c   -2.0000
iter: 213 14:57:13    -4.906089c -6.33  -6.41c   -2.0000
iter: 214 14:57:17    -4.906089c -6.15  -6.50c   -2.0000
iter: 215 14:57:21    -4.906089c -5.99  -6.28c   -2.0000
iter: 216 14:57:25    -4.906089c -6.02  -6.48c   -2.0000
iter: 217 14:57:29    -4.906089c -6.95  -6.22c   -2.0000
iter: 218 14:57:33    -4.906089c -7.60c -6.43c   -2.0000

Occupied states converged after 325 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  14:57:34  -14.899473     4.0e+00
iter:   2  14:57:35  -14.934206     5.4e+01
iter:   3  14:57:37  -14.944730     6.3e+01
iter:   4  14:57:38  -14.992374     1.2e+02
iter:   5  14:57:40  -14.973541     2.0e+02
iter:   6  14:57:41  -15.004303     1.1e+02
iter:   7  14:57:42  -15.028800     3.4e+01
iter:   8  14:57:44  -15.044053     1.3e+01
iter:   9  14:57:45  -15.056749     7.2e+00
iter:  10  14:57:47  -15.074054     1.8e+01
iter:  11  14:57:48  -15.106669     8.6e+00
iter:  12  14:57:50  -15.175328     4.9e+00
iter:  13  14:57:51  -15.223503     5.5e+00
iter:  14  14:57:52  -15.268647     4.1e+00
iter:  15  14:57:54  -15.292018     5.3e-01
iter:  16  14:57:55  -15.298789     4.7e-01
iter:  17  14:57:57  -15.297836     4.5e+00
iter:  18  14:57:58  -15.291949     4.5e+00
iter:  19  14:58:00  -15.295513     2.6e+00
iter:  20  14:58:01  -15.292446     6.3e-01
iter:  21  14:58:02  -15.290829     5.1e-01
iter:  22  14:58:04  -15.305868     8.3e+00
iter:  23  14:58:05  -15.315609     5.4e+00
iter:  24  14:58:07  -15.323112     2.8e+00
iter:  25  14:58:08  -15.325125     5.9e-01
iter:  26  14:58:09  -15.325694     8.3e-01
iter:  27  14:58:11  -15.325978     4.2e-01
iter:  28  14:58:12  -15.324567     2.5e-01
iter:  29  14:58:14  -15.323949     4.7e-01
iter:  30  14:58:15  -15.323716     7.3e-01
iter:  31  14:58:17  -15.322012     3.4e+00
iter:  32  14:58:18  -15.321938     4.7e-01
iter:  33  14:58:19  -15.322827     3.2e-01
iter:  34  14:58:21  -15.323196     2.3e-01
iter:  35  14:58:22  -15.316757     2.3e+00
iter:  36  14:58:24  -15.312719     2.0e+00
iter:  37  14:58:25  -15.314976     2.9e-01
iter:  38  14:58:27  -15.315534     2.3e-01
iter:  39  14:58:28  -15.314386     3.1e-01
iter:  40  14:58:29  -15.312008     5.2e+00
iter:  41  14:58:31  -15.313141     6.5e-01
iter:  42  14:58:32  -15.313399     2.7e-01
iter:  43  14:58:34  -15.313857     3.6e-02
iter:  44  14:58:35  -15.314751     2.9e-01
iter:  45  14:58:37  -15.314198     2.8e+00
iter:  46  14:58:38  -15.314629     4.8e-01
iter:  47  14:58:39  -15.314713     1.9e-01
iter:  48  14:58:41  -15.314583     1.0e-01
iter:  49  14:58:42  -15.314596     9.1e-02
iter:  50  14:58:44  -15.314547     4.0e-01
iter:  51  14:58:45  -15.314695     1.0e-01
iter:  52  14:58:47  -15.314492     5.1e-02
iter:  53  14:58:48  -15.314171     3.3e-02
iter:  54  14:58:49  -15.313646     1.5e-01
iter:  55  14:58:51  -15.312947     5.9e-01
iter:  56  14:58:52  -15.313625     2.2e-02
iter:  57  14:58:54  -15.313706     8.7e-03
iter:  58  14:58:55  -15.313750     5.3e-02
iter:  59  14:58:57  -15.313497     3.5e-02
iter:  60  14:58:58  -15.313228     3.0e-02
iter:  61  14:58:59  -15.313276     4.9e-03
iter:  62  14:59:01  -15.313238     3.8e-03
iter:  63  14:59:02  -15.313128     1.9e-02
iter:  64  14:59:04  -15.312958     3.9e-02
iter:  65  14:59:05  -15.313003     2.0e-03
iter:  66  14:59:06  -15.313020     4.5e-04

Unoccupied orbitals converged after 66 iterations

Converged after 218 iterations.

Dipole moment: (0.000075, 0.000011, 0.150453) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.691720)
   1 H  ( 0.000000,  0.000000,  0.006687)
   2 H  ( 0.000000,  0.000000,  0.006687)

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

Kinetic:        +11.974845
Potential:      -10.613472
External:        +0.000000
XC:              -6.607396
Entropy (-ST):   +0.000000
Local:           +0.339935
SIC:             +0.000000
--------------------------
Free energy:     -4.906089
Extrapolated:    -4.906089

Spin contamination: 0.028437 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.50778    1.00000    -34.13843    1.00000
    1    -20.21249    1.00000    -20.76394    1.00000
    2    -16.31996    1.00000    -17.14306    1.00000
    3    -13.19379    0.00000    -17.06354    1.00000
    4     -3.55506    0.00000     -3.73289    0.00000
    5     -1.62212    0.00000     -2.17700    0.00000
    6     -0.02648    0.00000     -1.66735    1.00000
    7      0.40928    0.00000     -1.06631    0.00000
    8      0.41223    0.00000     -0.86178    0.00000
    9      0.61465    0.00000     -0.32438    0.00000
   10      0.70067    0.00000     -0.23437    0.00000
   11      0.71217    0.00000     -0.06055    0.00000
   12      0.80600    0.00000      0.13490    0.00000
   13      0.82444    0.00000      0.15051    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.115     0.115   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.813     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:                                0.054     0.054   0.0% |
 Hartree integrate/restrict:                 0.072     0.072   0.0% |
 Poisson:                                    0.377     0.019   0.0% |
  Communicate from 1D:                       0.050     0.050   0.0% |
  Communicate from 2D:                       0.049     0.049   0.0% |
  Communicate to 1D:                         0.063     0.063   0.0% |
  Communicate to 2D:                         0.061     0.061   0.0% |
  FFT 1D:                                    0.041     0.041   0.0% |
  FFT 2D:                                    0.094     0.094   0.0% |
 XC 3D grid:                                 1.292     1.292   0.0% |
 vbar:                                       0.014     0.014   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                2736.570     5.202   0.2% |
 Apply hamiltonian:                          0.147     0.147   0.0% |
 Direct Minimisation step:                2712.508    98.403   3.6% ||
  Get Search Direction:                    459.271   459.271  16.7% |------|
  Gradient unoccupied orbitals:             22.135    10.207   0.4% |
   Apply hamiltonian:                        6.720     6.720   0.2% |
   Orthonormalize:                           5.209     0.015   0.0% |
    calc_s_matrix:                           0.943     0.943   0.0% |
    inverse-cholesky:                        0.216     0.216   0.0% |
    projections:                             0.008     0.008   0.0% |
    rotate_psi_s:                            4.028     4.028   0.1% |
  Inner loop:                             2113.667   155.331   5.7% |-|
   Energy and gradients:                   345.364    21.846   0.8% |
    Unitary gradients:                      43.191    43.191   1.6% ||
    e/g grid calculations:                 280.327    23.454   0.9% |
     Apply hamiltonian:                    256.873   256.873   9.4% |---|
   Unitary matrix:                           0.413     0.413   0.0% |
   Update Kohn-Sham energy:               1612.558     0.043   0.0% |
    Density:                                96.814     0.027   0.0% |
     Atomic density matrices:               13.222    13.222   0.5% |
     Mix:                                   63.418    63.418   2.3% ||
     Multipole moments:                      0.146     0.146   0.0% |
     Pseudo density:                        20.001    19.979   0.7% |
      Symmetrize density:                    0.021     0.021   0.0% |
    Hamiltonian:                          1515.701     2.733   0.1% |
     Atomic:                                 0.309     0.305   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.297     0.297   0.0% |
     Communicate:                           47.141    47.141   1.7% ||
     Hartree integrate/restrict:            57.404    57.404   2.1% ||
     New Kinetic Energy:                    69.409    69.409   2.5% ||
     Poisson:                              261.374    11.926   0.4% |
      Communicate from 1D:                  38.017    38.017   1.4% ||
      Communicate from 2D:                  35.831    35.831   1.3% ||
      Communicate to 1D:                    44.259    44.259   1.6% ||
      Communicate to 2D:                    42.353    42.353   1.5% ||
      FFT 1D:                               27.313    27.313   1.0% |
      FFT 2D:                               61.674    61.674   2.2% ||
     XC 3D grid:                          1069.545  1069.545  38.9% |---------------|
     vbar:                                   7.489     7.489   0.3% |
  Orthonormalize:                           19.031     0.062   0.0% |
   calc_s_matrix:                            3.571     3.571   0.1% |
   inverse-cholesky:                         1.274     1.274   0.0% |
   projections:                              0.032     0.032   0.0% |
   rotate_psi_s:                            14.093    14.093   0.5% |
 Inner loop:                                13.044     0.930   0.0% |
  Energy and gradients:                      1.876     0.150   0.0% |
   Unitary gradients:                        0.246     0.246   0.0% |
   e/g grid calculations:                    1.479     0.162   0.0% |
    Apply hamiltonian:                       1.317     1.317   0.0% |
  Unitary matrix:                            0.003     0.003   0.0% |
  Update Kohn-Sham energy:                  10.236     0.000   0.0% |
   Density:                                  0.561     0.000   0.0% |
    Atomic density matrices:                 0.033     0.033   0.0% |
    Mix:                                     0.410     0.410   0.0% |
    Multipole moments:                       0.001     0.001   0.0% |
    Pseudo density:                          0.118     0.118   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              9.674     0.019   0.0% |
    Atomic:                                  0.001     0.001   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.283     0.283   0.0% |
    Hartree integrate/restrict:              0.355     0.355   0.0% |
    New Kinetic Energy:                      0.399     0.399   0.0% |
    Poisson:                                 1.546     0.091   0.0% |
     Communicate from 1D:                    0.248     0.248   0.0% |
     Communicate from 2D:                    0.234     0.234   0.0% |
     Communicate to 1D:                      0.224     0.224   0.0% |
     Communicate to 2D:                      0.240     0.240   0.0% |
     FFT 1D:                                 0.159     0.159   0.0% |
     FFT 2D:                                 0.350     0.350   0.0% |
    XC 3D grid:                              7.017     7.017   0.3% |
    vbar:                                    0.052     0.052   0.0% |
 Orthonormalize:                             0.163     0.000   0.0% |
  Orthonormalize:                            0.163     0.000   0.0% |
   calc_s_matrix:                            0.026     0.026   0.0% |
   inverse-cholesky:                         0.006     0.006   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.129     0.129   0.0% |
 Subspace diag:                              5.507     0.005   0.0% |
  calc_h_matrix:                             4.128     0.624   0.0% |
   Apply hamiltonian:                        3.504     3.504   0.1% |
  diagonalize:                               0.096     0.096   0.0% |
  rotate_psi:                                1.278     1.278   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.477     8.477   0.3% |
-------------------------------------------------------------------
Total:                                              2746.976 100.0%

Memory usage: 2.57 GiB
Date: Thu Aug 17 14:59:23 2023
