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

User:   aes38@compute-53
Date:   Mon Oct  2 15:18:44 2023
Arch:   x86_64
Pid:    1848984
CWD:    /users/home/aes38/Rydberg/new/water/TPSS/fourthext
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/fourthext/triplet.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  convergence: {bands: occupied,
                density: 0.0001,
                eigenstates: 1e-06,
                energy: 0.0005}
  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: 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.)

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: 178.43 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: 236.75 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 15:19:16    -7.177362  -0.59  -3.82    -2.0000           5
iter:   2 15:19:27    -7.185604  -1.03  -4.18c   -2.0000           8
iter:   3 15:19:38    -7.184475  -0.45  -3.63    -2.0000           8
iter:   4 15:19:42    -7.186525c -1.12  -4.47c   -2.0000           3
iter:   5 15:19:52    -7.186784c -1.28  -3.09    -2.0000           7
iter:   6 15:19:59    -7.187149c -1.36  -4.55c   -2.0000           5
iter:   7 15:20:05    -7.187283c -1.45  -4.22c   -2.0000           5
iter:   8 15:20:15    -7.187492c -1.69  -4.19c   -2.0000           7
iter:   9 15:20:19    -7.187525c -1.70  -4.56c   -2.0000           3
iter:  10 15:20:27    -7.187489c -1.45  -3.37    -2.0000           6
iter:  11 15:20:28    -7.187345c -1.34  -3.51    -2.0000           1
iter:  12 15:20:31    -7.187520c -1.91  -4.35c   -2.0000           2
iter:  13 15:20:33    -7.187609c -2.49  -4.07c   -2.0000           1
iter:  14 15:20:36    -7.187615c -2.73  -4.20c   -2.0000           2
iter:  15 15:20:43    -7.187608c -2.55  -3.72    -2.0000           6
iter:  16 15:20:46    -7.187606c -2.18  -4.10c   -2.0000           2
iter:  17 15:20:48    -7.187622c -2.89  -4.55c   -2.0000           1
iter:  18 15:20:56    -7.187622c -2.96  -3.33    -2.0000           6
iter:  19 15:20:58    -7.187622c -3.05  -4.63c   -2.0000           1
iter:  20 15:21:08    -7.187619c -2.71  -4.60c   -2.0000           8
iter:  21 15:21:10    -7.187618c -2.88  -4.59c   -2.0000           1
iter:  22 15:21:19    -7.187621c -3.27  -4.83c   -2.0000           7
iter:  23 15:21:21    -7.187626c -4.03  -4.81c   -2.0000           1
iter:  24 15:21:30    -7.187625c -3.47  -4.82c   -2.0000           7
iter:  25 15:21:32    -7.187626c -4.24  -4.77c   -2.0000           1
iter:  26 15:21:41    -7.187624c -3.16  -5.05c   -2.0000           7
iter:  27 15:21:43    -7.187626c -4.19  -4.61c   -2.0000           1
iter:  28 15:21:52    -7.187621c -3.45  -4.69c   -2.0000           7
iter:  29 15:21:53    -7.187627c -4.04  -4.45c   -2.0000           1
iter:  30 15:22:06    -7.187598c -2.11  -3.84    -2.0000           8
iter:  31 15:22:14    -7.187626c -3.64  -4.10c   -2.0000           6
iter:  32 15:22:17    -7.187624c -3.45  -4.13c   -2.0000           2
iter:  33 15:22:25    -7.187624c -3.63  -3.41    -2.0000           6
iter:  34 15:22:26    -7.187626c -4.27  -4.67c   -2.0000           1
iter:  35 15:22:36    -7.187622c -2.99  -4.73c   -2.0000           7
iter:  36 15:22:44    -7.187624c -3.74  -4.81c   -2.0000           7
iter:  37 15:22:46    -7.187626c -3.16  -4.81c   -2.0000           1
iter:  38 15:22:48    -7.187626c -4.26  -5.34c   -2.0000           1
iter:  39 15:22:50    -7.187625c -5.17  -5.06c   -2.0000           1
iter:  40 15:22:51    -7.187625c -5.06  -5.25c   -2.0000           1
iter:  41 15:22:58    -7.187623c -3.80  -3.64    -2.0000           5
iter:  42 15:23:00    -7.187623c -3.64  -4.83c   -2.0000           1
iter:  43 15:23:08    -7.187608c -2.10  -2.12    -2.0000           6
iter:  44 15:23:17    -7.187623c -3.70  -4.45c   -2.0000           7
iter:  45 15:23:19    -7.187625c -4.32  -4.84c   -2.0000           1
iter:  46 15:23:20    -7.187625c -5.20  -5.28c   -2.0000           1
iter:  47 15:23:22    -7.187625c -4.91  -5.36c   -2.0000           1
iter:  48 15:23:24    -7.187625c -4.61  -5.40c   -2.0000           1
iter:  49 15:23:25    -7.187624c -4.63  -5.07c   -2.0000           1
iter:  50 15:23:27    -7.187621c -3.86  -4.74c   -2.0000           1
iter:  51 15:23:28    -7.187621c -3.82  -5.39c   -2.0000           1
iter:  52 15:23:30    -7.187622c -4.91  -5.37c   -2.0000           1
iter:  53 15:23:31    -7.187622c -5.14  -5.87c   -2.0000           1
iter:  54 15:23:33    -7.187620c -4.75  -5.24c   -2.0000           1
iter:  55 15:23:35    -7.187617c -4.68  -5.40c   -2.0000           1
iter:  56 15:23:36    -7.187616c -4.72  -5.49c   -2.0000           1
iter:  57 15:23:38    -7.187615c -4.63  -5.50c   -2.0000           1
iter:  58 15:23:40    -7.187613c -4.54  -5.49c   -2.0000           1
iter:  59 15:23:41    -7.187611c -4.52  -5.39c   -2.0000           1
iter:  60 15:23:43    -7.187611c -4.77  -5.71c   -2.0000           1
iter:  61 15:23:45    -7.187611c -4.72  -5.58c   -2.0000           1
iter:  62 15:23:46    -7.187610c -4.71  -5.68c   -2.0000           1
iter:  63 15:23:48    -7.187610c -4.49  -5.40c   -2.0000           1
iter:  64 15:23:49    -7.187609c -4.59  -5.67c   -2.0000           1
iter:  65 15:23:51    -7.187609c -4.75  -5.78c   -2.0000           1
iter:  66 15:23:53    -7.187609c -4.58  -5.69c   -2.0000           1
iter:  67 15:23:54    -7.187607c -4.01  -5.20c   -2.0000           1
iter:  68 15:23:56    -7.187608c -4.62  -5.90c   -2.0000           1
iter:  69 15:23:57    -7.187607c -4.63  -5.59c   -2.0000           1
iter:  70 15:23:59    -7.187606c -4.36  -5.40c   -2.0000           1
iter:  71 15:24:01    -7.187604c -4.04  -5.13c   -2.0000           1
iter:  72 15:24:02    -7.187600c -3.73  -4.88c   -2.0000           1
iter:  73 15:24:13    -7.187596c -3.52  -4.76c   -2.0000           7
iter:  74 15:24:15    -7.187599c -3.56  -5.26c   -2.0000           1
iter:  75 15:24:16    -7.187601c -3.30  -5.02c   -2.0000           1
iter:  76 15:24:19    -7.187601c -3.28  -4.05c   -2.0000           2
iter:  77 15:24:29    -7.187590c -2.77  -4.58c   -2.0000           7
iter:  78 15:24:38    -7.187604c -3.91  -4.36c   -2.0000           7
iter:  79 15:24:39    -7.187603c -3.86  -4.84c   -2.0000           1
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iter: 315 15:51:35    -7.187611c -4.11  -3.86    -2.0000           9
iter: 316 15:51:40    -7.187610c -3.49  -4.16c   -2.0000           4
iter: 317 15:51:51    -7.187609c -4.03  -4.24c   -2.0000           8
iter: 318 15:51:56    -7.187611c -4.48  -4.09c   -2.0000           4
iter: 319 15:52:07    -7.187607c -3.02  -2.60    -2.0000           8
iter: 320 15:52:12    -7.187612c -4.00  -4.49c   -2.0000           4
iter: 321 15:52:24    -7.187596c -2.91  -3.09    -2.0000           9
iter: 322 15:52:36    -7.187611c -4.59  -4.22c   -2.0000           9
iter: 323 15:52:41    -7.187611c -4.23  -4.30c   -2.0000           4
iter: 324 15:52:52    -7.187605c -2.74  -3.95    -2.0000           8
iter: 325 15:52:57    -7.187611c -4.43  -3.99    -2.0000           4
iter: 326 15:53:10    -7.187610c -4.19  -4.13c   -2.0000          10
iter: 327 15:53:16    -7.187611c -4.63  -4.04c   -2.0000           4
iter: 328 15:53:26    -7.187609c -3.16  -4.06c   -2.0000           8
iter: 329 15:53:32    -7.187611c -4.27  -4.51c   -2.0000           4
iter: 330 15:53:44    -7.187607c -3.40  -3.74    -2.0000           9
iter: 331 15:53:50    -7.187612c -4.22  -3.95    -2.0000           4
iter: 332 15:54:00    -7.187598c -2.64  -3.77    -2.0000           8
iter: 333 15:54:12    -7.187610c -3.83  -4.08c   -2.0000           9
iter: 334 15:54:17    -7.187610c -3.34  -4.15c   -2.0000           4
iter: 335 15:54:22    -7.187612c -4.33  -3.86    -2.0000           3
iter: 336 15:54:33    -7.187195c -1.22  -2.47    -2.0000           9
iter: 337 15:54:45    -7.187606c -2.57  -3.52    -2.0000           9
iter: 338 15:54:55    -7.187577c -1.76  -3.04    -2.0000           8
iter: 339 15:55:01    -7.187610c -4.63  -3.74    -2.0000           4
iter: 340 15:55:10    -7.187611c -4.47  -3.34    -2.0000           7
iter: 341 15:55:13    -7.187611c -4.81  -5.19c   -2.0000           2
iter: 342 15:55:25    -7.180129  -0.17  -3.22    -2.0000           9
iter: 343 15:55:39    -7.187613  -3.53  -4.82c   -2.0000          11
iter: 344 15:55:43    -7.187607  -2.88  -3.97    -2.0000           3
iter: 345 15:55:47    -7.187611c -5.33  -4.40c   -2.0000           3
iter: 346 15:55:50    -7.187612c -5.45  -4.60c   -2.0000           2
iter: 347 15:55:57    -7.187612c -3.57  -3.40    -2.0000           5
iter: 348 15:56:01    -7.187612c -4.70  -4.57c   -2.0000           3
iter: 349 15:56:10    -7.187607c -3.06  -3.96    -2.0000           7
iter: 350 15:56:20    -7.187611c -5.23  -3.55    -2.0000           7
iter: 351 15:56:22    -7.187611c -5.31  -4.47c   -2.0000           2
iter: 352 15:56:32    -7.187597c -2.81  -3.75    -2.0000           7
iter: 353 15:56:41    -7.187611c -4.63  -3.59    -2.0000           7
iter: 354 15:56:45    -7.187611c -4.21  -4.79c   -2.0000           3
iter: 355 15:56:52    -7.187611c -4.11  -3.38    -2.0000           5
iter: 356 15:56:57    -7.187612c -4.64  -3.89    -2.0000           4
iter: 357 15:57:08    -7.187577c -2.51  -4.01c   -2.0000           8
iter: 358 15:57:18    -7.187611c -4.76  -4.09c   -2.0000           8
iter: 359 15:57:22    -7.187611c -4.36  -4.51c   -2.0000           3
iter: 360 15:57:31    -7.187595c -2.77  -3.70    -2.0000           7
iter: 361 15:57:42    -7.187611c -4.48  -4.08c   -2.0000           8
iter: 362 15:57:46    -7.187612c -4.41  -4.40c   -2.0000           3
iter: 363 15:57:57    -7.187597c -2.91  -3.89    -2.0000           8
iter: 364 15:58:07    -7.187611c -4.43  -3.90    -2.0000           8
iter: 365 15:58:11    -7.187611c -4.21  -4.24c   -2.0000           3
iter: 366 15:58:24    -7.187115c -1.20  -3.80    -2.0000          10
iter: 367 15:58:37    -7.187610c -3.69  -4.51c   -2.0000          10
iter: 368 15:58:42    -7.187611c -4.14  -3.94    -2.0000           3
iter: 369 15:58:55    -7.186957c -1.08  -2.88    -2.0000          10
iter: 370 15:59:08    -7.187610c -3.01  -4.09c   -2.0000          10
iter: 371 15:59:14    -7.187609c -2.88  -4.05c   -2.0000           4
iter: 372 15:59:24    -7.187593c -2.24  -3.30    -2.0000           8
iter: 373 15:59:30    -7.187608c -3.24  -3.93    -2.0000           4
iter: 374 15:59:46    -7.186375c -0.82  -5.23c   -2.0000          13
iter: 375 16:00:04    -7.187606c -2.21  -4.29c   -2.0000          14
iter: 376 16:00:16    -7.187542c -1.72  -4.03c   -2.0000           9
iter: 377 16:00:27    -7.187612c -3.09  -1.98    -2.0000           8
iter: 378 16:00:32    -7.187615c -4.12  -4.20c   -2.0000           4
iter: 379 16:00:43    -7.187615c -3.79  -3.67    -2.0000           8
iter: 380 16:00:49    -7.187618c -4.19  -4.01c   -2.0000           4
iter: 381 16:01:06    -7.181747  -0.25  -2.26    -2.0000          13
iter: 382 16:01:21    -7.178657  -0.07  -3.89    -2.0000          11
iter: 383 16:01:37    -7.182388c -0.30  -3.35    -2.0000          12
iter: 384 16:01:53    -7.185330  -0.62  -2.28    -2.0000          12
iter: 385 16:02:08    -7.187010  -1.12  -3.87    -2.0000          11
iter: 386 16:02:22    -7.184264c -0.40  -3.30    -2.0000          11
iter: 387 16:02:36    -7.185039c -0.49  -3.52    -2.0000          11
iter: 388 16:02:51    -7.184997c -0.67  -3.29    -2.0000          11
iter: 389 16:03:05    -7.185496c -0.62  -4.37c   -2.0000          11
iter: 390 16:03:22    -7.184791c -0.61  -4.15c   -2.0000          13
iter: 391 16:03:36    -7.185563c -0.67  -4.32c   -2.0000          11
iter: 392 16:03:53    -7.185947c -0.63  -3.39    -2.0000          12
iter: 393 16:04:10    -7.186054c -0.55  -4.42c   -2.0000          13
iter: 394 16:04:28    -7.185909c -0.44  -4.53c   -2.0000          14
iter: 395 16:04:47    -7.185547c -0.35  -3.60    -2.0000          15
iter: 396 16:05:05    -7.184988c -0.27  -3.67    -2.0000          14
iter: 397 16:05:25    -7.184240c -0.20  -4.80c   -2.0000          15
iter: 398 16:05:46    -7.183370c -0.16  -4.02c   -2.0000          16
iter: 399 16:06:08    -7.183166c -0.18  -4.38c   -2.0000          17
iter: 400 16:06:32    -7.183438c -0.20  -4.13c   -2.0000          19
iter: 401 16:06:57    -7.184734c -0.38  -4.20c   -2.0000          19
iter: 402 16:07:10    -7.208336  +1.42  -1.65    -2.0000          10
MOM has detected variational collapse, occupied orbitals have changed
iter: 403 16:07:32    -7.187202  -1.65  -4.04c   -2.0000           6
iter: 404 16:07:40    -7.187458  -1.46  -4.05c   -2.0000           6
iter: 405 16:07:42    -7.187587c -1.97  -4.08c   -2.0000           1
iter: 406 16:07:46    -7.187622c -2.80  -3.96    -2.0000           3
iter: 407 16:07:49    -7.187612c -2.67  -3.87    -2.0000           2
iter: 408 16:07:50    -7.187617c -3.17  -4.50c   -2.0000           1
iter: 409 16:07:52    -7.187617c -3.11  -4.30c   -2.0000           1
iter: 410 16:07:53    -7.187626c -3.60  -4.94c   -2.0000           1
iter: 411 16:07:55    -7.187627c -3.92  -5.14c   -2.0000           1
iter: 412 16:07:58    -7.187623c -3.74  -4.07c   -2.0000           2
iter: 413 16:07:59    -7.187621c -3.40  -4.88c   -2.0000           1
iter: 414 16:08:01    -7.187622c -4.16  -5.55c   -2.0000           1
iter: 415 16:08:02    -7.187623c -4.53  -5.41c   -2.0000           1
iter: 416 16:08:04    -7.187624c -4.35  -5.23c   -2.0000           1
iter: 417 16:08:06    -7.187624c -3.90  -4.93c   -2.0000           1
iter: 418 16:08:07    -7.187624c -4.39  -5.36c   -2.0000           1
iter: 419 16:08:09    -7.187624c -4.69  -5.57c   -2.0000           1
iter: 420 16:08:10    -7.187624c -4.62  -5.23c   -2.0000           1
iter: 421 16:08:12    -7.187622c -4.24  -5.12c   -2.0000           1
iter: 422 16:08:14    -7.187622c -4.63  -5.53c   -2.0000           1
iter: 423 16:08:15    -7.187621c -4.56  -5.36c   -2.0000           1
iter: 424 16:08:17    -7.187621c -4.64  -5.37c   -2.0000           1
iter: 425 16:08:19    -7.187619c -4.51  -5.11c   -2.0000           1
iter: 426 16:08:23    -7.187616c -4.32  -4.10c   -2.0000           2
iter: 427 16:08:25    -7.187617c -4.64  -5.45c   -2.0000           1
iter: 428 16:08:26    -7.187618c -4.65  -5.40c   -2.0000           1
iter: 429 16:08:28    -7.187617c -5.10  -5.73c   -2.0000           1
iter: 430 16:08:30    -7.187617c -5.08  -5.52c   -2.0000           1
iter: 431 16:08:31    -7.187616c -4.94  -5.53c   -2.0000           1
iter: 432 16:08:33    -7.187615c -4.73  -5.39c   -2.0000           1
iter: 433 16:08:34    -7.187616c -5.26  -5.91c   -2.0000           1
iter: 434 16:08:36    -7.187616c -5.34  -5.75c   -2.0000           1
iter: 435 16:08:38    -7.187615c -4.92  -5.49c   -2.0000           1
iter: 436 16:08:39    -7.187615c -4.61  -5.31c   -2.0000           1
iter: 437 16:08:41    -7.187615c -5.03  -5.84c   -2.0000           1
iter: 438 16:08:43    -7.187614c -5.00  -5.31c   -2.0000           1
iter: 439 16:08:44    -7.187613c -4.76  -5.22c   -2.0000           1
iter: 440 16:08:46    -7.187612c -4.70  -5.13c   -2.0000           1
iter: 441 16:08:48    -7.187609c -4.21  -4.57c   -2.0000           1
iter: 442 16:08:52    -7.187606c -4.26  -4.14c   -2.0000           2
iter: 443 16:08:54    -7.187607c -4.59  -5.55c   -2.0000           1
iter: 444 16:08:56    -7.187608c -4.25  -4.76c   -2.0000           1
iter: 445 16:08:59    -7.187607c -4.15  -4.02c   -2.0000           2
iter: 446 16:09:00    -7.187607c -4.60  -5.45c   -2.0000           1
iter: 447 16:09:02    -7.187607c -4.16  -4.99c   -2.0000           1
iter: 448 16:09:04    -7.187607c -4.81  -5.10c   -2.0000           1
iter: 449 16:09:05    -7.187607c -4.93  -5.34c   -2.0000           1
iter: 450 16:09:07    -7.187610c -4.39  -4.60c   -2.0000           1
iter: 451 16:09:11    -7.187612c -3.61  -4.10c   -2.0000           3
iter: 452 16:09:12    -7.187612c -4.31  -5.38c   -2.0000           1
iter: 453 16:09:14    -7.187612c -4.57  -4.88c   -2.0000           1
iter: 454 16:09:16    -7.187613c -4.19  -4.56c   -2.0000           1
iter: 455 16:09:20    -7.187613c -3.79  -4.02c   -2.0000           3
iter: 456 16:09:24    -7.187615c -3.82  -4.04c   -2.0000           3
iter: 457 16:09:25    -7.187617c -4.43  -5.15c   -2.0000           1
iter: 458 16:09:27    -7.187618c -4.84  -4.84c   -2.0000           1
iter: 459 16:09:28    -7.187618c -4.55  -5.10c   -2.0000           1
iter: 460 16:09:30    -7.187618c -4.98  -5.10c   -2.0000           1
iter: 461 16:09:32    -7.187618c -5.10  -5.33c   -2.0000           1
iter: 462 16:09:33    -7.187617c -4.61  -5.17c   -2.0000           1
iter: 463 16:09:35    -7.187617c -4.55  -5.24c   -2.0000           1
iter: 464 16:09:36    -7.187617c -4.96  -5.52c   -2.0000           1
iter: 465 16:09:38    -7.187617c -5.12  -5.33c   -2.0000           1
iter: 466 16:09:39    -7.187617c -4.93  -5.29c   -2.0000           1
iter: 467 16:09:41    -7.187616c -4.49  -5.18c   -2.0000           1
iter: 468 16:09:43    -7.187616c -5.08  -5.63c   -2.0000           1
iter: 469 16:09:44    -7.187616c -5.01  -5.44c   -2.0000           1
iter: 470 16:09:46    -7.187616c -4.83  -5.21c   -2.0000           1
iter: 471 16:09:49    -7.187614c -3.83  -4.31c   -2.0000           2
iter: 472 16:09:50    -7.187615c -5.09  -5.43c   -2.0000           1
iter: 473 16:09:52    -7.187615c -5.54  -5.21c   -2.0000           1
iter: 474 16:09:53    -7.187616c -5.01  -5.44c   -2.0000           1
iter: 475 16:09:55    -7.187616c -4.77  -5.81c   -2.0000           1
iter: 476 16:09:57    -7.187616c -4.93  -5.69c   -2.0000           1
iter: 477 16:09:58    -7.187616c -5.43  -6.47c   -2.0000           1
iter: 478 16:10:00    -7.187616c -5.90  -6.01c   -2.0000           1
iter: 479 16:10:01    -7.187616c -5.51  -5.80c   -2.0000           1
iter: 480 16:10:03    -7.187615c -5.20  -5.46c   -2.0000           1
iter: 481 16:10:04    -7.187615c -4.47  -5.12c   -2.0000           1
iter: 482 16:10:06    -7.187615c -4.70  -5.24c   -2.0000           1
iter: 483 16:10:09    -7.187615c -4.93  -4.42c   -2.0000           2
iter: 484 16:10:10    -7.187615c -4.81  -5.23c   -2.0000           1
iter: 485 16:10:13    -7.187615c -4.64  -4.34c   -2.0000           2
iter: 486 16:10:15    -7.187611c -3.71  -5.10c   -2.0000           1
iter: 487 16:10:16    -7.187614c -5.03  -5.18c   -2.0000           1
iter: 488 16:10:18    -7.187615c -5.33  -5.02c   -2.0000           1
iter: 489 16:10:20    -7.187615c -4.75  -4.81c   -2.0000           1
iter: 490 16:10:24    -7.187616c -4.31  -4.12c   -2.0000           3
iter: 491 16:10:25    -7.187616c -3.91  -4.77c   -2.0000           1
iter: 492 16:10:28    -7.187615c -4.61  -4.20c   -2.0000           2
iter: 493 16:10:37    -7.187483c -1.96  -3.70    -2.0000           7
iter: 494 16:10:46    -7.187614c -4.00  -3.24    -2.0000           7
iter: 495 16:10:51    -7.187614c -3.15  -4.09c   -2.0000           3
iter: 496 16:10:52    -7.187616c -5.11  -5.65c   -2.0000           1
iter: 497 16:10:54    -7.187616c -5.44  -4.95c   -2.0000           1
iter: 498 16:10:58    -7.187614c -4.40  -3.96    -2.0000           3
iter: 499 16:11:01    -7.187614c -4.26  -4.16c   -2.0000           2
iter: 500 16:11:05    -7.187610c -3.71  -3.80    -2.0000           3
iter: 501 16:11:09    -7.187618c -3.51  -3.87    -2.0000           3
iter: 502 16:11:13    -7.187611c -3.28  -3.94    -2.0000           3
iter: 503 16:11:16    -7.187615c -5.42  -4.12c   -2.0000           2
iter: 504 16:11:20    -7.187614c -3.40  -4.05c   -2.0000           3
iter: 505 16:11:24    -7.187616c -4.33  -4.04c   -2.0000           3
iter: 506 16:11:28    -7.187613c -3.72  -4.24c   -2.0000           3
iter: 507 16:11:30    -7.187615c -5.18  -5.39c   -2.0000           1
iter: 508 16:11:31    -7.187616c -6.28c -5.30c   -2.0000           1

Occupied states converged after 176 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  16:11:32  -17.048262     1.9e+01
iter:   2  16:11:32  -17.091128     1.2e+02
iter:   3  16:11:32  -16.716724     8.0e+02
iter:   4  16:11:33  -17.184471     3.3e+01
iter:   5  16:11:33  -17.215171     5.0e+00
iter:   6  16:11:34  -17.209026     2.5e+01
iter:   7  16:11:34  -17.196779     8.1e+01
iter:   8  16:11:35  -16.930218     1.0e+03
iter:   9  16:11:35  -17.219863     5.1e+00
iter:  10  16:11:36  -17.223367     1.1e+01
iter:  11  16:11:36  -17.204282     9.4e+01
iter:  12  16:11:36  -17.210645     5.9e+01
iter:  13  16:11:37  -16.915681     8.7e+02
iter:  14  16:11:37  -17.208599     3.8e+01
iter:  15  16:11:37  -17.223767     1.2e+01
iter:  16  16:11:38  -17.212880     4.4e+01
iter:  17  16:11:38  -17.208640     6.3e+01
iter:  18  16:11:38  -16.312978     3.5e+03
iter:  19  16:11:39  -17.204068     6.7e+01
iter:  20  16:11:39  -17.226463     1.4e+00
iter:  21  16:11:40  -17.228077     6.2e-01
iter:  22  16:11:40  -17.212038     8.4e+00
iter:  23  16:11:40  -17.161537     7.9e+01
iter:  24  16:11:41  -17.109952     1.2e+02
iter:  25  16:11:41  -16.994490     4.0e+02
iter:  26  16:11:42  -16.945286     3.9e+02
iter:  27  16:11:42  -16.664440     1.5e+03
iter:  28  16:11:43  -17.038207     2.2e+02
iter:  29  16:11:43  -17.137042     6.4e+01
iter:  30  16:11:44  -16.803356     9.2e+02
iter:  31  16:11:44  -17.012383     1.3e+02
iter:  32  16:11:45  -17.101870     4.2e+01
iter:  33  16:11:45  -17.051855     3.3e+02
iter:  34  16:11:46  -16.865793     7.3e+02
iter:  35  16:11:46  -17.174383     1.8e+01
iter:  36  16:11:46  -17.169124     6.9e+01
iter:  37  16:11:47  -17.163513     1.1e+02
iter:  38  16:11:47  -17.161427     1.1e+02
iter:  39  16:11:47  -17.149010     6.4e+01
iter:  40  16:11:48  -17.104497     3.8e+01
iter:  41  16:11:48  -17.039893     1.0e+02
iter:  42  16:11:48  -17.041030     8.6e+01
iter:  43  16:11:49  -17.001939     2.4e+02
iter:  44  16:11:49  -17.043909     4.1e+02
iter:  45  16:11:50  -17.135711     9.9e+01
iter:  46  16:11:50  -17.177039     1.4e+01
iter:  47  16:11:50  -17.166840     2.6e+01
iter:  48  16:11:51  -16.779479     1.3e+03
iter:  49  16:11:51  -17.130518     1.1e+02
iter:  50  16:11:51  -17.164408     8.0e+01
iter:  51  16:11:52  -17.180501     1.3e+01
iter:  52  16:11:52  -17.125948     1.1e+02
iter:  53  16:11:53  -17.053237     2.7e+02
iter:  54  16:11:53  -16.955787     4.9e+02
iter:  55  16:11:53  -16.901413     5.6e+02
iter:  56  16:11:54  -16.802460     8.3e+02
iter:  57  16:11:54  -16.990421     6.2e+01
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iter:  59  16:11:55  -17.007905     1.4e+02
iter:  60  16:11:55  -17.024212     2.0e+02
iter:  61  16:11:55  -17.035421     2.6e+02
iter:  62  16:11:56  -17.035683     3.3e+02
iter:  63  16:11:56  -17.024964     4.0e+02
iter:  64  16:11:57  -17.003140     4.7e+02
iter:  65  16:11:57  -16.976958     5.2e+02
iter:  66  16:11:57  -16.962844     4.8e+02
iter:  67  16:11:58  -16.956000     4.1e+02
iter:  68  16:11:58  -16.968453     2.9e+02
iter:  69  16:11:58  -16.963821     2.3e+02
iter:  70  16:11:59  -17.837657     2.1e+02
iter:  71  16:11:59  -19.556017     1.8e+02
iter:  72  16:12:00  -21.047220     1.3e+02
iter:  73  16:12:00  -22.259689     1.7e+02
iter:  74  16:12:00  -23.242336     9.4e+01
iter:  75  16:12:01  -23.938010     1.5e+02
iter:  76  16:12:01  -24.425540     7.5e+01
iter:  77  16:12:01  -24.662669     9.2e+01
iter:  78  16:12:02  -24.709886     7.5e+01
iter:  79  16:12:02  -24.587117     5.6e+01
iter:  80  16:12:02  -24.320174     9.4e+01
iter:  81  16:12:03  -23.953430     8.9e+01
iter:  82  16:12:03  -23.496916     1.9e+02
iter:  83  16:12:03  -23.064839     6.2e+01
iter:  84  16:12:04  -22.609697     4.5e+01
iter:  85  16:12:04  -22.127811     7.0e+01
iter:  86  16:12:05  -21.396816     1.3e+03
iter:  87  16:12:05  -21.081282     1.0e+03
iter:  88  16:12:05  -21.108260     5.6e+02
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iter:  93  16:12:07  -21.860699     1.2e+02
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iter:  96  16:12:08  -22.598271     1.8e+01
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iter:  98  16:12:09  -22.657733     3.4e+02
iter:  99  16:12:10  -22.281885     2.3e+03
iter: 100  16:12:10  -22.921509     4.3e+02
iter: 101  16:12:10  -22.673944     1.8e+03
iter: 102  16:12:11  -23.006562     7.0e+02
iter: 103  16:12:11  -23.187982     8.6e+01
iter: 104  16:12:11  -23.219246     3.8e+01
iter: 105  16:12:12  -23.274785     1.7e+01
iter: 106  16:12:12  -23.312848     1.2e+01
iter: 107  16:12:13  -23.374629     1.6e+02
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iter: 110  16:12:14  -23.523039     8.5e+00
iter: 111  16:12:14  -23.571133     4.1e+01
iter: 112  16:12:14  -23.594344     1.3e+02
iter: 113  16:12:15  -23.649592     1.1e+01
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iter: 115  16:12:15  -23.672135     5.7e+00
iter: 116  16:12:16  -23.680162     3.1e+01
iter: 117  16:12:16  -23.689688     3.6e+01
iter: 118  16:12:17  -23.706544     5.7e+00
iter: 119  16:12:17  -23.715227     7.3e+00
iter: 120  16:12:17  -23.722229     2.4e+01
iter: 121  16:12:18  -23.758724     2.7e+01
iter: 122  16:12:18  -23.793032     1.0e+01
iter: 123  16:12:18  -23.837043     6.3e+00
iter: 124  16:12:19  -23.871313     4.3e+00
iter: 125  16:12:19  -23.979279     1.1e+01
iter: 126  16:12:19  -24.044711     6.4e+00
iter: 127  16:12:20  -24.071669     5.6e+00
iter: 128  16:12:20  -24.105712     4.3e+00
iter: 129  16:12:21  -24.133315     2.8e+01
iter: 130  16:12:21  -24.137922     1.6e+01
iter: 131  16:12:21  -24.102732     1.0e+01
iter: 132  16:12:22  -24.036470     3.0e+01
iter: 133  16:12:22  -23.967712     5.7e+01
iter: 134  16:12:22  -23.925289     5.2e+01
iter: 135  16:12:23  -23.965776     1.2e+02
iter: 136  16:12:23  -24.048871     4.6e+01
iter: 137  16:12:24  -24.103798     2.7e+01
iter: 138  16:12:24  -24.118821     6.5e+00
iter: 139  16:12:24  -24.128329     3.1e+00
iter: 140  16:12:25  -24.106092     2.1e+01
iter: 141  16:12:25  -24.065338     2.1e+01
iter: 142  16:12:25  -24.054510     2.1e+00
iter: 143  16:12:26  -24.018584     5.3e+00
iter: 144  16:12:26  -23.981069     3.2e+00
iter: 145  16:12:26  -23.933886     1.7e+00
iter: 146  16:12:27  -23.819007     2.0e+01
iter: 147  16:12:27  -23.520124     2.7e+02
iter: 148  16:12:28  -23.552336     2.7e+01
iter: 149  16:12:28  -23.492415     4.4e+01
iter: 150  16:12:28  -23.554365     4.4e+00
iter: 151  16:12:29  -23.645445     9.6e+00
iter: 152  16:12:29  -23.728587     8.1e+00
iter: 153  16:12:29  -23.701549     2.9e+01
iter: 154  16:12:30  -23.726145     1.2e+01
iter: 155  16:12:30  -23.726200     7.5e+01
iter: 156  16:12:31  -23.733107     1.4e+02
iter: 157  16:12:31  -23.746361     7.2e+01
iter: 158  16:12:31  -23.744572     4.8e+00
iter: 159  16:12:32  -23.752620     3.9e+00
iter: 160  16:12:32  -23.781801     8.8e+00
iter: 161  16:12:32  -23.456701     9.7e+02
iter: 162  16:12:33  -23.768445     9.5e+01
iter: 163  16:12:33  -23.802023     1.7e+00
iter: 164  16:12:33  -23.799860     7.9e-01
iter: 165  16:12:34  -23.783005     1.5e+01
iter: 166  16:12:34  -23.733657     7.3e+01
iter: 167  16:12:35  -23.771308     8.5e-01
iter: 168  16:12:35  -23.772947     1.4e-01
iter: 169  16:12:35  -23.769115     1.9e+00
iter: 170  16:12:36  -23.761294     1.1e+00
iter: 171  16:12:36  -23.662160     2.2e+02
iter: 172  16:12:37  -23.741538     2.8e+00
iter: 173  16:12:37  -23.742939     1.6e-01
iter: 174  16:12:38  -23.739100     7.9e-01
iter: 175  16:12:38  -23.736313     1.1e+00
iter: 176  16:12:38  -23.722146     3.0e+01
iter: 177  16:12:39  -23.733054     5.6e-02
iter: 178  16:12:39  -23.733307     2.3e-02
iter: 179  16:12:40  -23.732250     6.1e-01
iter: 180  16:12:40  -23.729852     3.5e+00
iter: 181  16:12:40  -23.731892     7.1e-02
iter: 182  16:12:41  -23.731847     1.4e-02
iter: 183  16:12:41  -23.730512     8.9e-02
iter: 184  16:12:41  -23.729700     1.1e-01
iter: 185  16:12:42  -23.727595     1.3e-02
iter: 186  16:12:42  -23.726162     8.5e-03
iter: 187  16:12:43  -23.723058     5.7e-01
iter: 188  16:12:43  -23.722051     2.0e-02
iter: 189  16:12:43  -23.721656     2.5e-02
iter: 190  16:12:44  -23.719623     1.8e-01
iter: 191  16:12:44  -23.716781     8.4e-01
iter: 192  16:12:44  -23.717699     3.9e-02
iter: 193  16:12:45  -23.717411     4.5e-03
iter: 194  16:12:45  -23.715808     2.5e-02
iter: 195  16:12:45  -23.713959     2.0e-02
iter: 196  16:12:46  -23.706484     2.2e+00
iter: 197  16:12:46  -23.703864     1.1e-01
iter: 198  16:12:47  -23.700905     4.8e-02
iter: 199  16:12:47  -23.693418     2.9e-01
iter: 200  16:12:47  -23.684588     5.9e-01
iter: 201  16:12:48  -23.672690     3.1e-01
iter: 202  16:12:48  -23.665301     8.7e-02
iter: 203  16:12:48  -23.652617     1.5e-01
iter: 204  16:12:49  -23.637253     1.5e+00
iter: 205  16:12:49  -23.625613     6.6e-01
iter: 206  16:12:50  -23.624278     6.8e-02
iter: 207  16:12:50  -23.623101     1.2e-01
iter: 208  16:12:50  -23.612952     1.0e+00
iter: 209  16:12:51  -23.604340     3.0e+00
iter: 210  16:12:51  -23.607389     3.5e-02
iter: 211  16:12:51  -23.606998     1.2e-02
iter: 212  16:12:52  -23.602726     1.7e-01
iter: 213  16:12:52  -23.597784     1.0e-01
iter: 214  16:12:52  -23.590068     1.1e+00
iter: 215  16:12:53  -23.588044     8.6e-02
iter: 216  16:12:53  -23.585825     2.8e-02
iter: 217  16:12:54  -23.582822     8.2e-02
iter: 218  16:12:54  -23.577119     3.4e-01
iter: 219  16:12:54  -23.574758     1.2e-02
iter: 220  16:12:55  -23.574487     2.2e-02
iter: 221  16:12:55  -23.573251     6.5e-02
iter: 222  16:12:55  -23.571017     5.2e-01
iter: 223  16:12:56  -23.571272     1.5e-02
iter: 224  16:12:56  -23.571058     7.0e-03
iter: 225  16:12:56  -23.570038     4.6e-02
iter: 226  16:12:57  -23.568576     5.2e-02
iter: 227  16:12:57  -23.564993     9.6e-02
iter: 228  16:12:58  -23.565314     6.4e-03
iter: 229  16:12:58  -23.565280     5.6e-03
iter: 230  16:12:59  -23.564270     5.2e-03
iter: 231  16:12:59  -23.562931     2.3e-01
iter: 232  16:13:00  -23.561349     1.2e-02
iter: 233  16:13:01  -23.560991     1.2e-02
iter: 234  16:13:01  -23.559727     5.8e-02
iter: 235  16:13:02  -23.559233     1.6e-01
iter: 236  16:13:02  -23.559272     6.1e-02
iter: 237  16:13:02  -23.559006     9.8e-03
iter: 238  16:13:03  -23.559013     2.2e-02
iter: 239  16:13:03  -23.559024     2.1e-02
iter: 240  16:13:03  -23.558925     7.7e-02
iter: 241  16:13:04  -23.558943     8.6e-03
iter: 242  16:13:04  -23.558970     5.0e-03
iter: 243  16:13:04  -23.558551     3.7e-01
iter: 244  16:13:05  -23.557597     4.8e-01
iter: 245  16:13:05  -23.557916     3.9e-02
iter: 246  16:13:06  -23.557666     4.8e-02
iter: 247  16:13:06  -23.555684     3.1e-01
iter: 248  16:13:06  -23.549290     4.6e-01
iter: 249  16:13:07  -23.522744     3.9e+00
iter: 250  16:13:07  -23.808242     2.6e+00
iter: 251  16:13:07  -23.855658     3.1e+00
iter: 252  16:13:08  -23.805196     6.2e+00
iter: 253  16:13:08  -24.151650     1.8e+01
iter: 254  16:13:08  -24.512401     3.2e+01
iter: 255  16:13:09  -24.741199     3.0e+01
iter: 256  16:13:09  -24.882634     4.4e+01
iter: 257  16:13:10  -24.945513     5.1e+02
iter: 258  16:13:10  -24.834293     4.9e+01
iter: 259  16:13:10  -24.823844     1.3e+01
iter: 260  16:13:11  -24.858751     2.1e+00
iter: 261  16:13:11  -24.903932     6.0e+00
iter: 262  16:13:12  -24.996384     2.2e+01
iter: 263  16:13:13  -25.119253     5.2e+01
iter: 264  16:13:13  -25.251733     6.0e+01
iter: 265  16:13:13  -25.285362     4.8e+02
iter: 266  16:13:14  -25.469188     1.6e+01
iter: 267  16:13:14  -25.470665     2.5e+01
iter: 268  16:13:15  -25.521459     5.9e+00
iter: 269  16:13:15  -25.566763     1.3e+01
iter: 270  16:13:16  -25.624793     2.9e+01
iter: 271  16:13:16  -25.638140     2.9e+00
iter: 272  16:13:16  -25.637923     2.4e+00
iter: 273  16:13:17  -25.634699     1.4e+01
iter: 274  16:13:17  -25.636462     1.5e+00
iter: 275  16:13:18  -25.637102     2.1e+00
iter: 276  16:13:18  -25.631092     2.4e+01
iter: 277  16:13:18  -25.635580     3.0e+00
iter: 278  16:13:19  -25.636278     5.2e-01
iter: 279  16:13:19  -25.634660     3.4e-01
iter: 280  16:13:19  -25.631255     2.9e+00
iter: 281  16:13:20  -25.628325     9.1e-01
iter: 282  16:13:20  -25.626527     2.7e+00
iter: 283  16:13:21  -25.598897     1.1e+02
iter: 284  16:13:21  -25.626312     6.9e-01
iter: 285  16:13:21  -25.626375     2.0e-01
iter: 286  16:13:22  -25.625185     8.5e-01
iter: 287  16:13:22  -25.623637     7.9e-01
iter: 288  16:13:22  -25.614070     7.8e+00
iter: 289  16:13:23  -25.611039     9.7e-01
iter: 290  16:13:23  -25.611680     1.4e-01
iter: 291  16:13:24  -25.608230     4.0e-01
iter: 292  16:13:24  -25.601326     1.2e+00
iter: 293  16:13:24  -25.597188     4.8e-01
iter: 294  16:13:25  -25.586753     5.6e-01
iter: 295  16:13:25  -25.577772     1.9e+00
iter: 296  16:13:25  -25.581001     1.3e-01
iter: 297  16:13:26  -25.580651     4.6e-02
iter: 298  16:13:26  -25.576875     2.7e-01
iter: 299  16:13:27  -25.570336     4.6e-01
iter: 300  16:13:27  -25.550596     3.3e+00
iter: 301  16:13:27  -25.552213     1.0e-01
iter: 302  16:13:28  -25.551433     6.5e-02
iter: 303  16:13:28  -25.545211     1.9e-01
iter: 304  16:13:28  -25.537036     1.7e+00
iter: 305  16:13:29  -25.535246     1.3e-01
iter: 306  16:13:29  -25.532675     4.3e-02
iter: 307  16:13:29  -25.525379     3.5e-01
iter: 308  16:13:30  -25.516492     4.2e-01
iter: 309  16:13:30  -25.497287     2.4e+00
iter: 310  16:13:31  -25.493616     5.2e-02
iter: 311  16:13:31  -25.494209     2.9e-02
iter: 312  16:13:31  -25.491865     2.3e-02
iter: 313  16:13:32  -25.489339     1.9e-01
iter: 314  16:13:32  -25.486104     7.0e-02
iter: 315  16:13:32  -25.486748     2.4e-02
iter: 316  16:13:33  -25.486834     9.3e-03
iter: 317  16:13:33  -25.486021     3.1e-02
iter: 318  16:13:33  -25.483399     1.2e+00
iter: 319  16:13:34  -25.483839     3.1e-02
iter: 320  16:13:34  -25.483534     5.7e-03
iter: 321  16:13:35  -25.482145     6.3e-02
iter: 322  16:13:35  -25.480567     5.3e-02
iter: 323  16:13:35  -25.477103     2.3e-01
iter: 324  16:13:36  -25.477037     9.1e-03
iter: 325  16:13:36  -25.476716     4.2e-02
iter: 326  16:13:36  -25.475315     5.1e-02
iter: 327  16:13:37  -25.472651     6.7e-01
iter: 328  16:13:37  -25.472369     2.0e-02
iter: 329  16:13:38  -25.472143     7.7e-03
iter: 330  16:13:38  -25.471292     2.7e-02
iter: 331  16:13:38  -25.470187     8.2e-02
iter: 332  16:13:39  -25.469045     1.5e-02
iter: 333  16:13:39  -25.468259     4.5e-03

Unoccupied orbitals did not converge after 333 iterations

Converged after 508 iterations.

Dipole moment: (-0.000086, -0.000117, -0.541242) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -2.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.690940)
   1 H  ( 0.000000,  0.000000,  0.007035)
   2 H  ( 0.000000,  0.000000,  0.007036)

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

Kinetic:        +12.901730
Potential:      -11.423449
External:        +0.000000
XC:              -9.003892
Entropy (-ST):   +0.000000
Local:           +0.337996
SIC:             +0.000000
--------------------------
Free energy:     -7.187616
Extrapolated:    -7.187616

Spin contamination: 0.024329 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.41289    1.00000    -35.12553    1.00000
    1    -26.33012    0.00000    -21.22466    1.00000
    2    -25.20062    0.00000    -17.70260    1.00000
    3    -20.84534    0.00000    -17.40896    1.00000
    4    -20.73194    1.00000     -4.19555    0.00000
    5    -18.55797    0.00000     -2.09819    0.00000
    6    -16.64421    1.00000     -1.55717    1.00000
    7    -13.05557    0.00000     -1.11547    0.00000
    8    -11.07089    0.00000     -0.81825    0.00000
    9    -10.11496    0.00000     -0.54217    0.00000
   10     -7.73233    0.00000     -0.10638    0.00000
   11     -4.19791    0.00000     -0.10486    0.00000
   12     -3.77191    0.00000     -0.01027    0.00000
   13     -3.17681    0.00000      0.01330    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.025     0.025   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.408     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:                                0.219     0.219   0.0% |
 Hartree integrate/restrict:                 0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.101     0.003   0.0% |
  Communicate from 1D:                       0.021     0.021   0.0% |
  Communicate from 2D:                       0.018     0.018   0.0% |
  Communicate to 1D:                         0.020     0.020   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:                                 1.068     1.068   0.0% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                3286.924     2.957   0.1% |
 Apply hamiltonian:                          0.233     0.233   0.0% |
 Density:                                    0.030     0.000   0.0% |
  Atomic density matrices:                   0.001     0.001   0.0% |
  Mix:                                       0.021     0.021   0.0% |
  Multipole moments:                         0.005     0.005   0.0% |
  Pseudo density:                            0.002     0.002   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                3281.694    33.920   1.0% |
  Get Search Direction:                    187.603   187.603   5.7% |-|
  Gradient unoccupied orbitals:             64.786    10.954   0.3% |
   Apply hamiltonian:                       48.694    48.694   1.5% ||
   Orthonormalize:                           5.139     0.136   0.0% |
    calc_s_matrix:                           0.968     0.968   0.0% |
    inverse-cholesky:                        0.739     0.739   0.0% |
    projections:                             0.088     0.088   0.0% |
    rotate_psi_s:                            3.207     3.207   0.1% |
  Inner loop:                             2987.220    46.573   1.4% ||
   Energy and gradients:                   347.929     7.522   0.2% |
    Unitary gradients:                      15.916    15.916   0.5% |
    e/g grid calculations:                 324.490     6.379   0.2% |
     Apply hamiltonian:                    318.112   318.112   9.6% |---|
   Unitary matrix:                           1.164     1.164   0.0% |
   Update Kohn-Sham energy:               2591.554     0.110   0.0% |
    Density:                                51.140     0.053   0.0% |
     Atomic density matrices:                5.609     5.609   0.2% |
     Mix:                                   37.334    37.334   1.1% |
     Multipole moments:                      0.420     0.420   0.0% |
     Pseudo density:                         7.724     7.681   0.2% |
      Symmetrize density:                    0.043     0.043   0.0% |
    Hamiltonian:                          2540.303     3.228   0.1% |
     Atomic:                                 0.532     0.524   0.0% |
      XC Correction:                         0.008     0.008   0.0% |
     Calculate atomic Hamiltonians:          0.812     0.812   0.0% |
     Communicate:                          225.059   225.059   6.8% |--|
     Hartree integrate/restrict:            37.092    37.092   1.1% |
     New Kinetic Energy:                    18.369    18.369   0.6% |
     Poisson:                              205.937     8.446   0.3% |
      Communicate from 1D:                  44.762    44.762   1.4% ||
      Communicate from 2D:                  38.896    38.896   1.2% |
      Communicate to 1D:                    34.576    34.576   1.0% |
      Communicate to 2D:                    42.090    42.090   1.3% ||
      FFT 1D:                               12.773    12.773   0.4% |
      FFT 2D:                               24.394    24.394   0.7% |
     XC 3D grid:                          2045.383  2045.383  62.0% |------------------------|
     vbar:                                   3.891     3.891   0.1% |
  Orthonormalize:                            8.165     0.225   0.0% |
   calc_s_matrix:                            1.559     1.559   0.0% |
   inverse-cholesky:                         1.342     1.342   0.0% |
   projections:                              0.152     0.152   0.0% |
   rotate_psi_s:                             4.887     4.887   0.1% |
 Hamiltonian:                                1.832     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:                        0.010     0.010   0.0% |
  Poisson:                                   0.094     0.004   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.020     0.020   0.0% |
   Communicate to 1D:                        0.016     0.016   0.0% |
   Communicate to 2D:                        0.019     0.019   0.0% |
   FFT 1D:                                   0.005     0.005   0.0% |
   FFT 2D:                                   0.011     0.011   0.0% |
  XC 3D grid:                                1.617     1.617   0.0% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.017     0.000   0.0% |
  Orthonormalize:                            0.017     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% |
 Subspace diag:                              0.160     0.000   0.0% |
  calc_h_matrix:                             0.146     0.005   0.0% |
   Apply hamiltonian:                        0.141     0.141   0.0% |
  diagonalize:                               0.004     0.004   0.0% |
  rotate_psi:                                0.010     0.010   0.0% |
 projections:                                0.000     0.000   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      10.055    10.055   0.3% |
-------------------------------------------------------------------
Total:                                              3298.412 100.0%

Memory usage: 484.22 MiB
Date: Mon Oct  2 16:13:43 2023
