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

User:   aes38@compute-47
Date:   Mon Oct  2 15:19:07 2023
Arch:   x86_64
Pid:    3012595
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/gpaw (f5d5d6d24c)
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (7a0e975e9f)
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: 64
OpenMP: False
OMP_NUM_THREADS: 1

Reading from /users/home/aes38/Rydberg/new/water/Real/thirdext/triplet.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: 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}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  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}
  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 

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

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: 181.01 MiB
  Calculator: 27.28 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 7.64 MiB
      Arrays: 7.64 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... initialized

Input parameters:
  convergence: {eigenstates: 1e-06}
  xc: TPSS

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.)

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

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 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*272 grid
  Using the TPSS 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: TPSS with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 239.49 MiB
  Calculator: 28.13 MiB
    Density: 10.33 MiB
      Arrays: 10.28 MiB
      Localized functions: 0.05 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 8.49 MiB
      Arrays: 7.64 MiB
      XC: 0.85 MiB
      Poisson: 0.00 MiB
      vbar: 0.00 MiB
    Wavefunctions: 9.31 MiB
      Arrays psit_nG: 7.90 MiB
      Eigensolver: 1.41 MiB
      Projections: 0.00 MiB
      Projectors: 0.00 MiB

Total number of cores used: 64
Domain decomposition: 4 x 4 x 4

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

... 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         iter
                         energy  eigst   dens             inner loop
iter:   1 15:19:32    -7.354178  -0.61  -4.25c   -2.0000           6
iter:   2 15:19:37    -7.361443  -1.19  -4.68c   -2.0000           4
iter:   3 15:19:45    -7.361632  -0.99  -4.29c   -2.0000           6
iter:   4 15:19:49    -7.361507c -1.16  -4.70c   -2.0000           3
iter:   5 15:19:54    -7.361885c -0.94  -4.31c   -2.0000           4
iter:   6 15:20:01    -7.362267c -1.35  -3.96    -2.0000           5
iter:   7 15:20:03    -7.362338c -1.73  -4.88c   -2.0000           2
iter:   8 15:20:07    -7.362232c -1.82  -5.07c   -2.0000           3
iter:   9 15:20:09    -7.362238c -1.72  -3.68    -2.0000           1
iter:  10 15:20:11    -7.362296c -2.26  -4.02c   -2.0000           1
iter:  11 15:20:13    -7.362310c -2.49  -4.64c   -2.0000           2
iter:  12 15:20:15    -7.362294c -2.32  -3.95    -2.0000           1
iter:  13 15:20:17    -7.362298c -2.91  -4.32c   -2.0000           1
iter:  14 15:20:18    -7.362297c -3.06  -4.41c   -2.0000           1
iter:  15 15:20:20    -7.362290c -3.00  -4.33c   -2.0000           1
iter:  16 15:20:21    -7.362295c -3.26  -4.48c   -2.0000           1
iter:  17 15:20:23    -7.362300c -3.58  -4.67c   -2.0000           1
iter:  18 15:20:25    -7.362302c -3.85  -4.76c   -2.0000           1
iter:  19 15:20:26    -7.362302c -3.82  -4.70c   -2.0000           1
iter:  20 15:20:28    -7.362302c -3.88  -4.91c   -2.0000           1
iter:  21 15:20:29    -7.362302c -4.31  -5.18c   -2.0000           1
iter:  22 15:20:31    -7.362302c -4.45  -5.15c   -2.0000           1
iter:  23 15:20:33    -7.362301c -4.34  -5.24c   -2.0000           1
iter:  24 15:20:34    -7.362301c -4.78  -5.47c   -2.0000           1
iter:  25 15:20:36    -7.362302c -4.94  -5.48c   -2.0000           1
iter:  26 15:20:37    -7.362301c -4.89  -5.39c   -2.0000           1
iter:  27 15:20:39    -7.362302c -4.71  -5.37c   -2.0000           1
iter:  28 15:20:41    -7.362301c -4.80  -5.36c   -2.0000           1
iter:  29 15:20:42    -7.362301c -4.70  -5.19c   -2.0000           1
iter:  30 15:20:44    -7.362301c -4.32  -5.01c   -2.0000           1
iter:  31 15:20:53    -7.362300c -4.24  -4.20c   -2.0000           6
iter:  32 15:20:54    -7.362301c -4.17  -5.18c   -2.0000           1
iter:  33 15:20:56    -7.362301c -4.53  -5.16c   -2.0000           1
iter:  34 15:20:57    -7.362302c -4.81  -5.26c   -2.0000           1
iter:  35 15:20:59    -7.362302c -4.78  -5.64c   -2.0000           1
iter:  36 15:21:01    -7.362301c -4.77  -5.50c   -2.0000           1
iter:  37 15:21:02    -7.362300c -4.39  -5.18c   -2.0000           1
iter:  38 15:21:04    -7.362299c -4.06  -4.95c   -2.0000           1
iter:  39 15:21:13    -7.362291c -3.39  -4.56c   -2.0000           7
iter:  40 15:21:14    -7.362292c -3.42  -5.28c   -2.0000           1
iter:  41 15:21:23    -7.362294c -3.01  -4.40c   -2.0000           7
iter:  42 15:21:32    -7.362267c -2.35  -4.11c   -2.0000           7
iter:  43 15:21:41    -7.362300c -3.75  -4.11c   -2.0000           7
iter:  44 15:21:43    -7.362302c -4.34  -5.18c   -2.0000           1
iter:  45 15:21:44    -7.362301c -4.36  -5.19c   -2.0000           1
iter:  46 15:21:46    -7.362302c -5.04  -5.70c   -2.0000           1
iter:  47 15:21:47    -7.362303c -4.12  -5.31c   -2.0000           1
iter:  48 15:21:49    -7.362302c -3.84  -5.20c   -2.0000           1
iter:  49 15:21:58    -7.362291c -2.99  -3.84    -2.0000           7
iter:  50 15:22:00    -7.362291c -3.18  -5.65c   -2.0000           1
iter:  51 15:22:08    -7.362196c -1.71  -3.45    -2.0000           7
iter:  52 15:22:17    -7.362282c -2.54  -3.50    -2.0000           7
iter:  53 15:22:19    -7.362297c -2.89  -4.59c   -2.0000           1
iter:  54 15:22:21    -7.362301c -3.87  -4.78c   -2.0000           1
iter:  55 15:22:23    -7.362302c -4.23  -5.91c   -2.0000           1
iter:  56 15:22:25    -7.362302c -4.94  -5.73c   -2.0000           1
iter:  57 15:22:27    -7.362302c -5.20  -6.05c   -2.0000           1
iter:  58 15:22:28    -7.362302c -4.74  -5.64c   -2.0000           1
iter:  59 15:22:30    -7.362301c -4.71  -5.77c   -2.0000           1
iter:  60 15:22:31    -7.362301c -4.87  -5.68c   -2.0000           1
iter:  61 15:22:33    -7.362301c -5.01  -5.74c   -2.0000           1
iter:  62 15:22:35    -7.362302c -5.16  -5.73c   -2.0000           1
iter:  63 15:22:36    -7.362302c -4.88  -5.49c   -2.0000           1
iter:  64 15:22:38    -7.362302c -4.60  -5.32c   -2.0000           1
iter:  65 15:22:39    -7.362301c -4.41  -5.21c   -2.0000           1
iter:  66 15:22:41    -7.362299c -4.41  -5.26c   -2.0000           1
iter:  67 15:22:43    -7.362300c -4.33  -5.19c   -2.0000           1
iter:  68 15:22:44    -7.362300c -3.69  -4.80c   -2.0000           1
iter:  69 15:22:46    -7.362301c -4.22  -5.38c   -2.0000           1
iter:  70 15:22:47    -7.362302c -4.78  -5.62c   -2.0000           1
iter:  71 15:22:49    -7.362303c -4.09  -5.06c   -2.0000           1
iter:  72 15:22:51    -7.362302c -4.56  -5.68c   -2.0000           1
iter:  73 15:22:53    -7.362300c -4.65  -5.50c   -2.0000           1
iter:  74 15:22:54    -7.362301c -4.98  -5.70c   -2.0000           1
iter:  75 15:22:56    -7.362302c -5.38  -5.74c   -2.0000           1
iter:  76 15:22:58    -7.362301c -5.64  -5.93c   -2.0000           1
iter:  77 15:22:59    -7.362300c -4.85  -5.39c   -2.0000           1
iter:  78 15:23:01    -7.362300c -4.77  -5.58c   -2.0000           1
iter:  79 15:23:02    -7.362300c -4.44  -5.23c   -2.0000           1
iter:  80 15:23:10    -7.362301c -3.94  -4.07c   -2.0000           6
iter:  81 15:23:12    -7.362302c -4.34  -5.27c   -2.0000           1
iter:  82 15:23:18    -7.362301c -3.91  -3.78    -2.0000           5
iter:  83 15:23:20    -7.362300c -4.70  -4.87c   -2.0000           1
iter:  84 15:23:21    -7.362303c -4.64  -5.51c   -2.0000           1
iter:  85 15:23:26    -7.362302c -5.57  -3.61    -2.0000           4
iter:  86 15:23:28    -7.362301c -4.92  -5.67c   -2.0000           1
iter:  87 15:23:30    -7.362300c -4.84  -5.46c   -2.0000           1
iter:  88 15:23:39    -7.362296c -3.86  -4.47c   -2.0000           7
iter:  89 15:23:41    -7.362299c -4.84  -4.95c   -2.0000           1
iter:  90 15:23:50    -7.362301c -3.28  -4.31c   -2.0000           7
iter:  91 15:23:55    -7.362299c -3.23  -4.28c   -2.0000           4
iter:  92 15:23:57    -7.362301c -3.38  -5.24c   -2.0000           1
iter:  93 15:23:59    -7.362302c -4.75  -5.36c   -2.0000           1
iter:  94 15:24:00    -7.362302c -5.24  -5.44c   -2.0000           1
iter:  95 15:24:02    -7.362302c -5.80  -5.88c   -2.0000           1
iter:  96 15:24:03    -7.362301c -5.06  -5.38c   -2.0000           1
iter:  97 15:24:05    -7.362299c -4.65  -5.36c   -2.0000           1
iter:  98 15:24:06    -7.362300c -4.82  -5.64c   -2.0000           1
iter:  99 15:24:15    -7.362301c -4.46  -4.78c   -2.0000           7
iter: 100 15:24:17    -7.362301c -5.07  -5.45c   -2.0000           1
iter: 101 15:24:19    -7.362301c -4.90  -5.41c   -2.0000           1
iter: 102 15:24:20    -7.362301c -5.33  -5.81c   -2.0000           1
iter: 103 15:24:22    -7.362301c -5.58  -5.82c   -2.0000           1
iter: 104 15:24:24    -7.362301c -5.47  -5.66c   -2.0000           1
iter: 105 15:24:25    -7.362301c -5.33  -5.87c   -2.0000           1
iter: 106 15:24:27    -7.362301c -5.61  -5.79c   -2.0000           1
iter: 107 15:24:28    -7.362301c -5.64  -5.76c   -2.0000           1
iter: 108 15:24:30    -7.362302c -5.69  -5.79c   -2.0000           1
iter: 109 15:24:31    -7.362301c -5.72  -5.94c   -2.0000           1
iter: 110 15:24:33    -7.362301c -5.30  -5.56c   -2.0000           1
iter: 111 15:24:35    -7.362301c -5.18  -5.59c   -2.0000           1
iter: 112 15:24:36    -7.362301c -5.18  -5.85c   -2.0000           1
iter: 113 15:24:38    -7.362301c -6.00c -6.08c   -2.0000           1

Occupied states converged after 225 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:24:38  -16.227624     8.3e-01
iter:   2  15:24:39  -16.228475     6.8e+00
iter:   3  15:24:39  -16.012244     2.1e+02
iter:   4  15:24:39  -16.236332     5.2e+00
iter:   5  15:24:40  -16.244508     4.6e-01
iter:   6  15:24:40  -16.244577     4.9e+00
iter:   7  15:24:40  -16.236968     2.6e+01
iter:   8  15:24:41  -16.208027     1.2e+02
iter:   9  15:24:41  -16.260058     4.6e+00
iter:  10  15:24:42  -16.258413     1.2e+01
iter:  11  15:24:42  -16.250557     4.1e+01
iter:  12  15:24:42  -16.156218     2.6e+02
iter:  13  15:24:43  -16.265494     5.4e+00
iter:  14  15:24:43  -16.269113     9.4e-01
iter:  15  15:24:43  -16.268124     9.4e+00
iter:  16  15:24:44  -16.268962     1.1e+01
iter:  17  15:24:44  -16.224082     1.6e+02
iter:  18  15:24:44  -16.277931     9.9e-01
iter:  19  15:24:45  -16.273132     1.8e+01
iter:  20  15:24:45  -16.257109     6.7e+01
iter:  21  15:24:46  -16.225589     1.4e+02
iter:  22  15:24:46  -16.183644     2.1e+02
iter:  23  15:24:46  -16.130224     3.0e+02
iter:  24  15:24:47  -16.095051     3.1e+02
iter:  25  15:24:47  -16.099390     1.8e+02
iter:  26  15:24:47  -15.930371     7.8e+02
iter:  27  15:24:48  -15.758410     1.4e+03
iter:  28  15:24:48  -15.514670     2.1e+03
iter:  29  15:24:49  -15.170869     2.9e+03
iter:  30  15:24:49  -16.042507     4.4e+02
iter:  31  15:24:50  -16.123685     5.7e+01
iter:  32  15:24:50  -16.099975     1.6e+02
iter:  33  15:24:51  -15.948181     7.0e+02
iter:  34  15:24:51  -16.133008     4.2e+02
iter:  35  15:24:51  -15.872596     1.1e+03
iter:  36  15:24:52  -17.031672     3.0e+02
iter:  37  15:24:52  -17.556164     9.0e+02
iter:  38  15:24:53  -18.331885     2.1e+02
iter:  39  15:24:53  -18.672632     3.4e+02
iter:  40  15:24:53  -18.933652     4.0e+02
iter:  41  15:24:54  -19.078986     5.9e+02
iter:  42  15:24:54  -19.306466     5.0e+02
iter:  43  15:24:54  -19.283785     1.5e+03
iter:  44  15:24:55  -19.990569     4.8e+02
iter:  45  15:24:55  -20.452369     7.4e+02
iter:  46  15:24:55  -21.009674     8.0e+02
iter:  47  15:24:56  -21.691023     3.6e+02
iter:  48  15:24:56  -21.983166     9.5e+02
iter:  49  15:24:57  -21.811633     2.6e+03
iter:  50  15:24:57  -22.903759     8.2e+02
iter:  51  15:24:57  -22.932505     2.0e+03
iter:  52  15:24:58  -23.829659     3.9e+02
iter:  53  15:24:58  -24.075352     2.6e+02
iter:  54  15:24:58  -24.652200     1.0e+02
iter:  55  15:24:59  -24.576421     1.6e+03
iter:  56  15:24:59  -24.558865     2.7e+03
iter:  57  15:25:00  -24.421869     3.8e+03
iter:  58  15:25:00  -24.200741     4.9e+03
iter:  59  15:25:01  -24.241167     4.9e+03
iter:  60  15:25:01  -24.311915     4.7e+03
iter:  61  15:25:02  -24.629981     3.5e+03
iter:  62  15:25:02  -24.955728     2.2e+03
iter:  63  15:25:03  -25.304040     8.7e+02
iter:  64  15:25:03  -25.453334     3.4e+02
iter:  65  15:25:04  -25.413651     6.0e+02
iter:  66  15:25:04  -25.598921     4.4e+02
iter:  67  15:25:04  -25.650723     7.8e+02
iter:  68  15:25:05  -25.953069     4.2e+02
iter:  69  15:25:05  -25.952791     1.0e+03
iter:  70  15:25:05  -26.396315     2.0e+02
iter:  71  15:25:06  -26.588043     4.7e+01
iter:  72  15:25:06  -26.648959     1.4e+02
iter:  73  15:25:07  -26.586047     4.8e+02
iter:  74  15:25:07  -26.636896     4.8e+02
iter:  75  15:25:07  -26.565479     8.0e+02
iter:  76  15:25:08  -26.296494     1.6e+03
iter:  77  15:25:08  -26.709525     2.6e+02
iter:  78  15:25:08  -26.839560     5.9e+01
iter:  79  15:25:09  -26.896551     2.5e+02
iter:  80  15:25:09  -26.291327     2.6e+03
iter:  81  15:25:10  -26.676259     1.8e+03
iter:  82  15:25:10  -27.064298     1.1e+03
iter:  83  15:25:10  -27.483075     1.4e+02
iter:  84  15:25:11  -27.455883     3.5e+02
iter:  85  15:25:11  -27.510904     1.9e+02
iter:  86  15:25:11  -27.541134     6.7e+01
iter:  87  15:25:12  -27.385569     5.0e+02
iter:  88  15:25:12  -27.479118     1.5e+02
iter:  89  15:25:12  -27.442776     1.9e+02
iter:  90  15:25:13  -27.361256     3.8e+02
iter:  91  15:25:13  -27.424325     1.4e+02
iter:  92  15:25:14  -27.141267     9.4e+02
iter:  93  15:25:14  -27.108014     9.3e+02
iter:  94  15:25:14  -27.405870     7.3e+00
iter:  95  15:25:15  -27.398850     2.4e+01
iter:  96  15:25:15  -27.376672     7.4e+00
iter:  97  15:25:15  -27.051992     7.7e+02
iter:  98  15:25:16  -27.203882     1.3e+02
iter:  99  15:25:16  -27.136312     1.7e+02
iter: 100  15:25:16  -27.028816     3.3e+02
iter: 101  15:25:17  -26.414595     2.0e+03
iter: 102  15:25:17  -26.174927     2.5e+03
iter: 103  15:25:18  -26.910825     1.9e+01
iter: 104  15:25:18  -26.620116     7.3e+02
iter: 105  15:25:18  -26.626578     3.2e+02
iter: 106  15:25:19  -26.414609     8.8e+02
iter: 107  15:25:19  -26.145859     1.4e+03
iter: 108  15:25:19  -26.599910     8.5e+01
iter: 109  15:25:20  -26.617801     9.5e-01
iter: 110  15:25:20  -26.575216     3.7e+01
iter: 111  15:25:21  -26.506614     9.9e+01
iter: 112  15:25:21  -26.401484     8.0e+01
iter: 113  15:25:21  -26.323226     2.9e+01
iter: 114  15:25:22  -26.215581     4.9e+01
iter: 115  15:25:22  -26.103320     1.1e+02
iter: 116  15:25:22  -25.792498     9.2e+02
iter: 117  15:25:23  -25.855735     5.5e+02
iter: 118  15:25:23  -25.731452     9.6e+02
iter: 119  15:25:23  -26.004209     1.5e+02
iter: 120  15:25:24  -25.973796     2.2e+02
iter: 121  15:25:24  -26.021999     2.5e+01
iter: 122  15:25:25  -26.001706     7.2e+01
iter: 123  15:25:25  -25.868050     4.7e+02
iter: 124  15:25:25  -26.010343     2.4e+01
iter: 125  15:25:26  -26.015376     5.4e+00
iter: 126  15:25:26  -26.007766     1.7e+01
iter: 127  15:25:26  -26.008427     1.9e+01
iter: 128  15:25:27  -26.011289     4.8e+01
iter: 129  15:25:27  -26.026484     9.2e+00
iter: 130  15:25:27  -26.031568     1.7e+00
iter: 131  15:25:28  -26.029979     5.0e+00
iter: 132  15:25:28  -25.965376     1.5e+02
iter: 133  15:25:29  -26.001642     8.4e+00
iter: 134  15:25:29  -25.999287     3.6e+00
iter: 135  15:25:29  -25.991011     7.7e+00
iter: 136  15:25:30  -25.973829     3.6e+01
iter: 137  15:25:30  -25.977208     8.6e+00
iter: 138  15:25:30  -25.977009     2.1e+00
iter: 139  15:25:31  -25.977291     6.9e+00
iter: 140  15:25:31  -25.994111     4.2e+01
iter: 141  15:25:31  -26.029485     1.3e+01
iter: 142  15:25:32  -26.055011     2.0e+00
iter: 143  15:25:32  -26.066817     5.2e+00
iter: 144  15:25:33  -26.063304     8.9e+01
iter: 145  15:25:33  -26.092879     2.8e+00
iter: 146  15:25:33  -26.093414     1.5e+00
iter: 147  15:25:34  -26.096558     2.7e+00
iter: 148  15:25:34  -26.077756     9.4e+01
iter: 149  15:25:34  -26.108128     1.7e+00
iter: 150  15:25:35  -26.109548     6.4e-02
iter: 151  15:25:35  -26.112609     1.0e+00
iter: 152  15:25:36  -26.117294     1.8e+00
iter: 153  15:25:36  -26.128927     4.8e+00
iter: 154  15:25:36  -26.145545     1.7e+01
iter: 155  15:25:37  -26.145682     1.9e-01
iter: 156  15:25:37  -26.146258     2.1e-01
iter: 157  15:25:37  -26.155989     3.2e+00
iter: 158  15:25:38  -26.175974     1.2e+01
iter: 159  15:25:38  -26.198500     1.5e+00
iter: 160  15:25:39  -26.215926     7.3e-01
iter: 161  15:25:39  -26.231946     8.4e-01
iter: 162  15:25:39  -26.241479     7.5e+00
iter: 163  15:25:40  -26.239562     3.4e-01
iter: 164  15:25:40  -26.239678     1.9e-01
iter: 165  15:25:40  -26.243353     4.1e-01
iter: 166  15:25:41  -26.247364     4.7e-01
iter: 167  15:25:41  -26.248670     2.2e+01
iter: 168  15:25:42  -26.254524     2.0e-01
iter: 169  15:25:42  -26.254526     3.7e-02
iter: 170  15:25:42  -26.256293     2.7e-01
iter: 171  15:25:43  -26.258676     1.2e-01
iter: 172  15:25:43  -26.261011     1.4e+01
iter: 173  15:25:43  -26.265445     2.0e-01
iter: 174  15:25:44  -26.266149     1.9e-01
iter: 175  15:25:44  -26.269957     1.8e+00
iter: 176  15:25:44  -26.276014     2.6e+00
iter: 177  15:25:45  -26.289484     5.9e+00
iter: 178  15:25:45  -26.291848     4.6e-01
iter: 179  15:25:46  -26.292491     4.2e-01
iter: 180  15:25:46  -26.298364     6.8e-01
iter: 181  15:25:47  -26.305331     3.6e+00
iter: 182  15:25:47  -26.318101     3.7e+00
iter: 183  15:25:47  -26.320735     2.8e-01
iter: 184  15:25:48  -26.324100     9.8e-01
iter: 185  15:25:48  -26.329332     1.1e+00
iter: 186  15:25:48  -26.329473     2.8e+01
iter: 187  15:25:49  -26.339877     2.3e-01
iter: 188  15:25:49  -26.339031     2.5e-01
iter: 189  15:25:50  -26.338901     2.8e+00
iter: 190  15:25:50  -26.337518     7.8e+00
iter: 191  15:25:50  -26.340629     5.6e-01
iter: 192  15:25:51  -26.340629     2.3e-01
iter: 193  15:25:51  -26.339429     8.0e-01
iter: 194  15:25:51  -26.336842     2.9e+00
iter: 195  15:25:52  -26.335648     5.0e-01
iter: 196  15:25:52  -26.336200     1.4e-01
iter: 197  15:25:52  -26.336556     1.8e+00
iter: 198  15:25:53  -26.335666     1.9e+00
iter: 199  15:25:53  -26.334351     6.8e-01
iter: 200  15:25:54  -26.327046     2.4e+00
iter: 201  15:25:54  -26.323793     1.9e+00
iter: 202  15:25:54  -26.326697     1.2e-01
iter: 203  15:25:55  -26.327066     8.2e-02
iter: 204  15:25:55  -26.326510     5.1e-01
iter: 205  15:25:55  -26.324862     1.5e+00
iter: 206  15:25:56  -26.322537     8.3e-01
iter: 207  15:25:56  -26.321926     2.3e-02
iter: 208  15:25:57  -26.319401     3.7e-01
iter: 209  15:25:57  -26.317663     1.8e-01
iter: 210  15:25:57  -26.314557     4.8e-01
iter: 211  15:25:58  -26.315578     7.2e-03
iter: 212  15:25:58  -26.315691     5.7e-03
iter: 213  15:25:58  -26.315127     4.5e-02
iter: 214  15:25:59  -26.313238     1.2e+00
iter: 215  15:25:59  -26.312077     1.4e-01
iter: 216  15:25:59  -26.308976     7.8e-02
iter: 217  15:26:00  -26.306086     2.5e-01
iter: 218  15:26:00  -26.300247     1.8e+00
iter: 219  15:26:01  -26.301958     3.0e-02
iter: 220  15:26:01  -26.302137     6.6e-03
iter: 221  15:26:01  -26.301509     5.5e-02
iter: 222  15:26:02  -26.300292     1.8e-01
iter: 223  15:26:02  -26.298334     5.8e-02
iter: 224  15:26:02  -26.297135     8.7e-03
iter: 225  15:26:03  -26.294953     8.7e-03
iter: 226  15:26:03  -26.292397     9.1e-01
iter: 227  15:26:03  -26.292649     4.9e-02
iter: 228  15:26:04  -26.292494     3.2e-03
iter: 229  15:26:04  -26.291860     2.4e-02
iter: 230  15:26:05  -26.291017     6.4e-02
iter: 231  15:26:05  -26.288376     9.3e-01
iter: 232  15:26:05  -26.288181     9.8e-03
iter: 233  15:26:06  -26.288009     3.2e-02
iter: 234  15:26:06  -26.286867     9.8e-02
iter: 235  15:26:06  -26.285126     5.1e-01
iter: 236  15:26:07  -26.284880     5.4e-02
iter: 237  15:26:07  -26.283850     2.1e-02
iter: 238  15:26:08  -26.281595     1.4e-01
iter: 239  15:26:08  -26.277589     2.2e-01
iter: 240  15:26:08  -26.265927     4.8e+00
iter: 241  15:26:09  -26.266137     6.4e-02
iter: 242  15:26:09  -26.265712     3.7e-02
iter: 243  15:26:09  -26.262262     2.2e-01
iter: 244  15:26:10  -26.259022     2.5e-01
iter: 245  15:26:10  -26.253437     1.2e-01
iter: 246  15:26:11  -26.252377     1.6e-02
iter: 247  15:26:11  -26.249396     9.0e-02
iter: 248  15:26:11  -26.244562     7.8e-02
iter: 249  15:26:12  -26.229410     4.4e+00
iter: 250  15:26:12  -26.230543     1.2e-01
iter: 251  15:26:12  -26.229116     9.6e-02
iter: 252  15:26:13  -26.221862     5.5e-01
iter: 253  15:26:13  -26.208953     8.4e-01
iter: 254  15:26:13  -26.184998     1.1e+00
iter: 255  15:26:14  -26.169768     3.3e-01
iter: 256  15:26:14  -26.156204     6.5e-01
iter: 257  15:26:15  -26.099940     1.2e+02
iter: 258  15:26:15  -26.144982     2.4e+00
iter: 259  15:26:15  -26.150949     2.9e-01
iter: 260  15:26:16  -26.151354     3.2e-01
iter: 261  15:26:16  -26.130623     3.0e+01
iter: 262  15:26:16  -26.128816     3.9e+00
iter: 263  15:26:17  -26.104110     1.0e+00
iter: 264  15:26:17  -26.079653     1.5e+00
iter: 265  15:26:17  -26.019253     9.7e+01
iter: 266  15:26:18  -26.032362     1.2e+00
iter: 267  15:26:18  -26.063123     2.1e+00
iter: 268  15:26:19  -26.044443     3.4e-01
iter: 269  15:26:19  -25.954495     9.9e+00
iter: 270  15:26:19  -25.968515     2.3e+01
iter: 271  15:26:20  -25.955207     5.6e+00
iter: 272  15:26:20  -25.939009     2.3e+00
iter: 273  15:26:20  -25.898925     2.2e+00
iter: 274  15:26:21  -25.851995     5.7e+00
iter: 275  15:26:21  -25.821046     1.3e+00
iter: 276  15:26:21  -25.809442     1.1e+00
iter: 277  15:26:22  -25.800715     1.6e+01
iter: 278  15:26:22  -25.801195     1.6e+00
iter: 279  15:26:23  -25.802777     2.8e-01
iter: 280  15:26:23  -25.803267     1.0e+00
iter: 281  15:26:23  -25.799785     5.0e+00
iter: 282  15:26:24  -25.798124     2.6e+00
iter: 283  15:26:24  -25.800237     4.1e-01
iter: 284  15:26:24  -25.802500     1.9e+00
iter: 285  15:26:25  -25.802381     1.1e+01
iter: 286  15:26:25  -25.806087     3.7e-01
iter: 287  15:26:26  -25.806131     2.8e-01
iter: 288  15:26:26  -25.805773     5.9e-01
iter: 289  15:26:26  -25.798930     1.8e+01
iter: 290  15:26:27  -25.804059     6.2e-01
iter: 291  15:26:27  -25.804149     1.6e-01
iter: 292  15:26:27  -25.803821     1.1e+00
iter: 293  15:26:28  -25.803624     3.8e+00
iter: 294  15:26:28  -25.804390     2.8e+00
iter: 295  15:26:28  -25.805000     1.3e+00
iter: 296  15:26:29  -25.804888     1.5e+00
iter: 297  15:26:29  -25.802223     5.5e+00
iter: 298  15:26:30  -25.785031     4.0e+01
iter: 299  15:26:30  -25.800044     1.1e+00
iter: 300  15:26:30  -25.800365     3.0e-01
iter: 301  15:26:31  -25.799244     1.3e+00
iter: 302  15:26:31  -25.792351     2.0e+01
iter: 303  15:26:31  -25.797990     1.9e+00
iter: 304  15:26:32  -25.798389     1.7e-01
iter: 305  15:26:32  -25.797714     9.6e-01
iter: 306  15:26:32  -25.796587     1.6e+00
iter: 307  15:26:33  -25.796083     6.5e-01
iter: 308  15:26:33  -25.796495     2.6e-02
iter: 309  15:26:34  -25.796486     5.2e-02
iter: 310  15:26:34  -25.796206     3.9e-01
iter: 311  15:26:34  -25.795097     3.5e+00
iter: 312  15:26:35  -25.796151     1.5e-01
iter: 313  15:26:35  -25.796246     5.1e-02
iter: 314  15:26:35  -25.796198     3.1e-01
iter: 315  15:26:36  -25.796143     3.8e-01
iter: 316  15:26:36  -25.795828     7.1e-01
iter: 317  15:26:37  -25.796040     1.3e-02
iter: 318  15:26:37  -25.795962     5.0e-02
iter: 319  15:26:37  -25.795781     9.5e-02
iter: 320  15:26:38  -25.795338     6.8e-01
iter: 321  15:26:38  -25.795395     6.0e-02
iter: 322  15:26:38  -25.795361     3.4e-02
iter: 323  15:26:39  -25.795292     1.5e-01
iter: 324  15:26:39  -25.795014     8.9e-01
iter: 325  15:26:40  -25.795337     8.8e-02
iter: 326  15:26:40  -25.795386     2.2e-02
iter: 327  15:26:40  -25.795345     4.3e-02
iter: 328  15:26:41  -25.794877     5.8e-01
iter: 329  15:26:41  -25.794963     4.1e-02
iter: 330  15:26:41  -25.794926     8.1e-03
iter: 331  15:26:42  -25.794884     2.6e-02
iter: 332  15:26:42  -25.794955     2.1e-01
iter: 333  15:26:42  -25.795084     3.8e-02

Unoccupied orbitals did not converge after 333 iterations

Converged after 113 iterations.

Dipole moment: (0.000043, -0.000001, 0.157152) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.696772)
   1 H  ( 0.000000,  0.000000,  0.007569)
   2 H  ( 0.000000,  0.000000,  0.007569)

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

Kinetic:        +13.048994
Potential:      -11.486738
External:        +0.000000
XC:              -9.264248
Entropy (-ST):   +0.000000
Local:           +0.339691
SIC:             +0.000000
--------------------------
Free energy:     -7.362301
Extrapolated:    -7.362301

Spin contamination: 0.031527 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.11596    1.00000    -34.83996    1.00000
    1    -26.58897    0.00000    -20.97525    1.00000
    2    -26.46891    0.00000    -17.42001    1.00000
    3    -25.53971    0.00000    -17.27357    1.00000
    4    -25.46816    0.00000     -3.97596    0.00000
    5    -23.37861    0.00000     -1.95470    0.00000
    6    -23.03252    0.00000     -1.61228    1.00000
    7    -22.03527    0.00000     -0.93684    0.00000
    8    -21.71002    0.00000     -0.69092    0.00000
    9    -20.49073    1.00000     -0.23910    0.00000
   10    -16.56819    1.00000     -0.17115    0.00000
   11    -12.71432    0.00000     -0.06708    0.00000
   12    -10.41100    0.00000     -0.01861    0.00000
   13    -10.23831    0.00000      0.13094    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.020     0.020   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.268     0.001   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:                                0.197     0.197   0.0% |
 Hartree integrate/restrict:                 0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.097     0.003   0.0% |
  Communicate from 1D:                       0.021     0.021   0.0% |
  Communicate from 2D:                       0.015     0.015   0.0% |
  Communicate to 1D:                         0.019     0.019   0.0% |
  Communicate to 2D:                         0.018     0.018   0.0% |
  FFT 1D:                                    0.007     0.007   0.0% |
  FFT 2D:                                    0.014     0.014   0.0% |
 XC 3D grid:                                 0.954     0.954   0.2% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 447.837     0.681   0.1% |
 Apply hamiltonian:                          0.134     0.134   0.0% |
 Density:                                    0.021     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.017     0.017   0.0% |
  Multipole moments:                         0.000     0.000   0.0% |
  Pseudo density:                            0.003     0.002   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                 445.928    10.822   2.4% ||
  Get Search Direction:                     86.516    86.516  18.9% |-------|
  Gradient unoccupied orbitals:             61.967    10.944   2.4% ||
   Apply hamiltonian:                       45.846    45.846  10.0% |---|
   Orthonormalize:                           5.177     0.112   0.0% |
    calc_s_matrix:                           0.913     0.913   0.2% |
    inverse-cholesky:                        0.640     0.640   0.1% |
    projections:                             0.073     0.073   0.0% |
    rotate_psi_s:                            3.438     3.438   0.8% |
  Inner loop:                              284.827     6.780   1.5% ||
   Energy and gradients:                    33.003     0.736   0.2% |
    Unitary gradients:                       1.542     1.542   0.3% |
    e/g grid calculations:                  30.725     0.600   0.1% |
     Apply hamiltonian:                     30.124    30.124   6.6% |--|
   Unitary matrix:                           0.125     0.125   0.0% |
   Update Kohn-Sham energy:                244.920     0.011   0.0% |
    Density:                                 4.857     0.005   0.0% |
     Atomic density matrices:                0.495     0.495   0.1% |
     Mix:                                    3.610     3.610   0.8% |
     Multipole moments:                      0.039     0.039   0.0% |
     Pseudo density:                         0.708     0.704   0.2% |
      Symmetrize density:                    0.004     0.004   0.0% |
    Hamiltonian:                           240.051     0.283   0.1% |
     Atomic:                                 0.052     0.051   0.0% |
      XC Correction:                         0.001     0.001   0.0% |
     Calculate atomic Hamiltonians:          0.077     0.077   0.0% |
     Communicate:                           20.287    20.287   4.4% |-|
     Hartree integrate/restrict:             3.447     3.447   0.8% |
     New Kinetic Energy:                     1.731     1.731   0.4% |
     Poisson:                               19.735     0.848   0.2% |
      Communicate from 1D:                   4.250     4.250   0.9% |
      Communicate from 2D:                   3.576     3.576   0.8% |
      Communicate to 1D:                     3.372     3.372   0.7% |
      Communicate to 2D:                     4.060     4.060   0.9% |
      FFT 1D:                                1.235     1.235   0.3% |
      FFT 2D:                                2.395     2.395   0.5% |
     XC 3D grid:                           194.065   194.065  42.4% |----------------|
     vbar:                                   0.374     0.374   0.1% |
  Orthonormalize:                            1.796     0.042   0.0% |
   calc_s_matrix:                            0.319     0.319   0.1% |
   inverse-cholesky:                         0.242     0.242   0.1% |
   projections:                              0.028     0.028   0.0% |
   rotate_psi_s:                             1.166     1.166   0.3% |
 Hamiltonian:                                1.054     0.001   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:                               0.092     0.092   0.0% |
  Hartree integrate/restrict:                0.015     0.015   0.0% |
  New Kinetic Energy:                        0.007     0.007   0.0% |
  Poisson:                                   0.085     0.004   0.0% |
   Communicate from 1D:                      0.018     0.018   0.0% |
   Communicate from 2D:                      0.015     0.015   0.0% |
   Communicate to 1D:                        0.014     0.014   0.0% |
   Communicate to 2D:                        0.017     0.017   0.0% |
   FFT 1D:                                   0.005     0.005   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                0.851     0.851   0.2% |
  vbar:                                      0.001     0.001   0.0% |
 Orthonormalize:                             0.018     0.000   0.0% |
  Orthonormalize:                            0.018     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.004     0.004   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.010     0.010   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       8.829     8.829   1.9% ||
-------------------------------------------------------------------
Total:                                               457.954 100.0%

Memory usage: 457.30 MiB
Date: Mon Oct  2 15:26:45 2023
