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

User:   aes38@compute-56
Date:   Mon Oct  2 15:12:22 2023
Arch:   x86_64
Pid:    1862372
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/mixed.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: 178.51 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: 236.98 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 15:13:22    -7.244739  -0.52  -4.62c   +0.0000           6
iter:   2 15:13:30    -7.250308  -0.47  -4.15c   +0.0000           6
iter:   3 15:13:40    -7.252067  -0.53  -4.65c   +0.0000           7
iter:   4 15:13:50    -7.253877c -1.14  -4.22c   +0.0000           7
iter:   5 15:13:54    -7.253534c -0.82  -3.98    +0.0000           3
iter:   6 15:14:00    -7.253989c -1.18  -3.81    +0.0000           5
iter:   7 15:14:10    -7.254159c -1.31  -4.20c   +0.0000           7
iter:   8 15:14:13    -7.254428c -1.24  -4.67c   -0.0000           2
iter:   9 15:14:16    -7.254703c -1.69  -4.51c   -0.0000           2
iter:  10 15:14:18    -7.254704c -1.81  -4.40c   -0.0000           2
iter:  11 15:14:21    -7.254612c -1.81  -4.53c   -0.0000           2
iter:  12 15:14:27    -7.254453c -1.88  -3.51    -0.0000           4
iter:  13 15:14:30    -7.254439c -2.14  -4.84c   -0.0000           2
iter:  14 15:14:33    -7.254302c -2.07  -4.72c   -0.0000           2
iter:  15 15:14:37    -7.254096c -1.91  -4.48c   -0.0000           2
iter:  16 15:14:39    -7.253997c -2.14  -4.00c   -0.0000           1
iter:  17 15:14:42    -7.253815c -1.91  -4.42c   -0.0000           2
iter:  18 15:14:44    -7.253806c -2.05  -4.24c   +0.0000           1
iter:  19 15:14:49    -7.253408c -1.79  -4.15c   -0.0000           4
iter:  20 15:14:51    -7.253093c -1.75  -4.10c   -0.0000           1
iter:  21 15:14:54    -7.253242c -1.93  -4.63c   -0.0000           2
iter:  22 15:14:55    -7.253192c -2.31  -4.53c   +0.0000           1
iter:  23 15:14:58    -7.252990c -2.38  -4.57c   -0.0000           2
iter:  24 15:15:00    -7.252836c -2.35  -4.57c   -0.0000           1
iter:  25 15:15:01    -7.252824c -2.44  -4.53c   -0.0000           1
iter:  26 15:15:03    -7.252881c -2.80  -4.73c   -0.0000           1
iter:  27 15:15:05    -7.252958c -3.15  -5.05c   -0.0000           1
iter:  28 15:15:06    -7.252980c -3.23  -5.00c   -0.0000           1
iter:  29 15:15:08    -7.252940c -3.38  -4.94c   -0.0000           1
iter:  30 15:15:10    -7.252899c -3.60  -5.15c   -0.0000           1
iter:  31 15:15:11    -7.252868c -3.61  -5.10c   -0.0000           1
iter:  32 15:15:13    -7.252856c -3.55  -5.01c   -0.0000           1
iter:  33 15:15:16    -7.252850c -3.69  -4.41c   -0.0000           2
iter:  34 15:15:17    -7.252855c -3.83  -5.22c   -0.0000           1
iter:  35 15:15:19    -7.252856c -3.89  -5.08c   -0.0000           1
iter:  36 15:15:21    -7.252852c -3.76  -5.00c   -0.0000           1
iter:  37 15:15:22    -7.252855c -3.70  -4.98c   -0.0000           1
iter:  38 15:15:24    -7.252861c -3.78  -5.16c   -0.0000           1
iter:  39 15:15:27    -7.252867c -3.97  -4.51c   -0.0000           2
iter:  40 15:15:28    -7.252870c -4.10  -5.32c   -0.0000           1
iter:  41 15:15:30    -7.252863c -4.14  -5.48c   -0.0000           1
iter:  42 15:15:32    -7.252856c -4.22  -5.56c   -0.0000           1
iter:  43 15:15:33    -7.252848c -4.15  -5.42c   -0.0000           1
iter:  44 15:15:35    -7.252846c -4.10  -5.57c   -0.0000           1
iter:  45 15:15:40    -7.252847c -3.90  -4.17c   -0.0000           4
iter:  46 15:15:42    -7.252851c -4.11  -5.69c   +0.0000           1
iter:  47 15:15:44    -7.252853c -4.56  -5.67c   +0.0000           1
iter:  48 15:15:46    -7.252852c -4.81  -4.95c   -0.0000           2
iter:  49 15:15:48    -7.252849c -4.61  -5.75c   +0.0000           1
iter:  50 15:15:50    -7.252844c -4.23  -5.48c   +0.0000           1
iter:  51 15:15:51    -7.252844c -4.45  -5.92c   +0.0000           1
iter:  52 15:15:53    -7.252846c -4.42  -5.56c   +0.0000           1
iter:  53 15:15:55    -7.252844c -4.57  -5.87c   +0.0000           1
iter:  54 15:15:56    -7.252839c -4.24  -5.49c   +0.0000           1
iter:  55 15:15:58    -7.252839c -4.62  -6.16c   -0.0000           1
iter:  56 15:16:01    -7.252840c -4.89  -4.97c   -0.0000           2
iter:  57 15:16:02    -7.252840c -4.95  -6.02c   -0.0000           1
iter:  58 15:16:05    -7.252838c -4.26  -5.03c   -0.0000           2
iter:  59 15:16:07    -7.252838c -4.45  -6.03c   -0.0000           1
iter:  60 15:16:08    -7.252836c -4.43  -5.62c   -0.0000           1
iter:  61 15:16:10    -7.252836c -4.32  -5.84c   -0.0000           1
iter:  62 15:16:13    -7.252835c -4.14  -4.71c   -0.0000           2
iter:  63 15:16:15    -7.252834c -4.40  -6.06c   -0.0000           1
iter:  64 15:16:16    -7.252835c -4.79  -6.07c   -0.0000           1
iter:  65 15:16:18    -7.252835c -4.79  -5.95c   -0.0000           1
iter:  66 15:16:19    -7.252835c -4.58  -5.85c   -0.0000           1
iter:  67 15:16:21    -7.252835c -4.78  -6.28c   -0.0000           1
iter:  68 15:16:25    -7.252834c -4.59  -5.73c   -0.0000           1
iter:  69 15:16:26    -7.252834c -4.61  -5.91c   -0.0000           1
iter:  70 15:16:28    -7.252834c -4.62  -5.76c   -0.0000           1
iter:  71 15:16:29    -7.252834c -4.31  -5.63c   -0.0000           1
iter:  72 15:16:32    -7.252834c -4.41  -4.71c   -0.0000           2
iter:  73 15:16:34    -7.252835c -4.75  -5.84c   -0.0000           1
iter:  74 15:16:36    -7.252835c -4.66  -5.67c   -0.0000           1
iter:  75 15:16:38    -7.252833c -3.86  -4.84c   +0.0000           2
iter:  76 15:16:40    -7.252834c -4.52  -5.69c   -0.0000           1
iter:  77 15:16:42    -7.252835c -4.78  -5.90c   +0.0000           1
iter:  78 15:16:43    -7.252835c -5.06  -5.81c   +0.0000           1
iter:  79 15:16:45    -7.252834c -4.72  -5.78c   +0.0000           1
iter:  80 15:16:47    -7.252834c -4.25  -5.34c   +0.0000           1
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iter: 313 15:30:34    -7.251028c -4.93  -5.83c   -0.0000           1
iter: 314 15:30:37    -7.251028c -4.86  -4.37c   -0.0000           2
iter: 315 15:30:39    -7.251028c -5.26  -5.85c   -0.0000           1
iter: 316 15:30:40    -7.251027c -5.02  -5.43c   -0.0000           1
iter: 317 15:30:43    -7.251028c -4.43  -4.32c   -0.0000           2
iter: 318 15:30:45    -7.251027c -4.21  -5.29c   -0.0000           1
iter: 319 15:30:46    -7.251028c -4.43  -5.60c   -0.0000           1
iter: 320 15:30:48    -7.251028c -4.63  -6.14c   -0.0000           1
iter: 321 15:30:51    -7.251028c -4.43  -4.47c   -0.0000           2
iter: 322 15:30:53    -7.251026c -3.97  -5.46c   -0.0000           1
iter: 323 15:31:00    -7.251026c -4.39  -4.05c   -0.0000           6
iter: 324 15:31:02    -7.251028c -4.11  -5.31c   -0.0000           1
iter: 325 15:31:04    -7.251028c -4.47  -5.65c   -0.0000           1
iter: 326 15:31:07    -7.251028c -4.77  -4.70c   -0.0000           2
iter: 327 15:31:08    -7.251028c -4.97  -5.74c   -0.0000           1
iter: 328 15:31:10    -7.251028c -4.71  -5.92c   -0.0000           1
iter: 329 15:31:11    -7.251028c -5.67  -6.62c   -0.0000           1
iter: 330 15:31:13    -7.251028c -5.90  -6.47c   -0.0000           1
iter: 331 15:31:15    -7.251028c -5.57  -6.34c   -0.0000           1
iter: 332 15:31:16    -7.251028c -5.12  -5.87c   -0.0000           1
iter: 333 15:31:18    -7.251028c -5.07  -5.73c   -0.0000           1
iter: 334 15:31:21    -7.251027c -4.47  -4.96c   -0.0000           2
iter: 335 15:31:22    -7.251027c -4.34  -5.71c   -0.0000           1
iter: 336 15:31:24    -7.251027c -4.93  -6.09c   -0.0000           1
iter: 337 15:31:27    -7.251027c -4.88  -4.78c   -0.0000           2
iter: 338 15:31:29    -7.251027c -5.13  -5.79c   -0.0000           1
iter: 339 15:31:31    -7.251028c -4.56  -5.79c   -0.0000           1
iter: 340 15:31:32    -7.251028c -5.36  -6.22c   -0.0000           1
iter: 341 15:31:34    -7.251028c -5.19  -6.03c   -0.0000           1
iter: 342 15:31:36    -7.251028c -4.74  -5.82c   -0.0000           1
iter: 343 15:31:40    -7.251028c -3.90  -4.68c   -0.0000           3
iter: 344 15:31:43    -7.251028c -4.86  -4.70c   -0.0000           2
iter: 345 15:31:45    -7.251027c -4.12  -4.52c   -0.0000           2
iter: 346 15:31:47    -7.251028c -3.77  -5.46c   -0.0000           1
iter: 347 15:31:55    -7.251029c -4.03  -4.47c   -0.0000           6
iter: 348 15:31:57    -7.251028c -4.33  -5.86c   -0.0000           1
iter: 349 15:31:58    -7.251028c -5.19  -6.15c   -0.0000           1
iter: 350 15:32:00    -7.251028c -5.54  -6.13c   -0.0000           1
iter: 351 15:32:03    -7.251027c -4.11  -4.67c   -0.0000           2
iter: 352 15:32:04    -7.251028c -5.17  -5.49c   -0.0000           1
iter: 353 15:32:12    -7.251024c -2.33  -2.80    -0.0000           6
iter: 354 15:32:20    -7.251028c -4.91  -3.62    -0.0000           6
iter: 355 15:32:22    -7.251028c -5.40  -5.61c   -0.0000           1
iter: 356 15:32:31    -7.250815c -1.28  -4.33c   -0.0000           7
iter: 357 15:32:40    -7.251026c -4.02  -4.33c   -0.0000           7
iter: 358 15:32:43    -7.251029c -3.14  -4.59c   -0.0000           2
iter: 359 15:32:45    -7.251028c -5.34  -5.92c   -0.0000           1
iter: 360 15:32:46    -7.251028c -5.34  -5.81c   -0.0000           1
iter: 361 15:32:48    -7.251027c -4.46  -5.20c   -0.0000           1
iter: 362 15:32:56    -7.251025c -3.39  -3.20    -0.0000           6
iter: 363 15:33:00    -7.251027c -4.82  -4.59c   -0.0000           3
iter: 364 15:33:02    -7.251027c -4.46  -5.68c   -0.0000           1
iter: 365 15:33:10    -7.251025c -3.68  -4.53c   -0.0000           6
iter: 366 15:33:13    -7.251027c -4.56  -4.59c   -0.0000           2
iter: 367 15:33:17    -7.251028c -3.83  -4.56c   -0.0000           3
iter: 368 15:33:25    -7.251027c -4.63  -4.63c   -0.0000           6
iter: 369 15:33:26    -7.251027c -3.63  -5.37c   -0.0000           1
iter: 370 15:33:28    -7.251027c -4.74  -6.19c   -0.0000           1
iter: 371 15:33:32    -7.251027c -4.46  -4.60c   -0.0000           3
iter: 372 15:33:35    -7.251027c -5.01  -4.59c   -0.0000           2
iter: 373 15:33:38    -7.251028c -4.36  -4.33c   -0.0000           2
iter: 374 15:33:40    -7.251028c -4.08  -5.81c   -0.0000           1
iter: 375 15:33:42    -7.251027c -5.31  -5.73c   -0.0000           1
iter: 376 15:33:50    -7.251027c -5.32  -5.06c   -0.0000           6
iter: 377 15:33:51    -7.251027c -5.25  -6.15c   -0.0000           1
iter: 378 15:33:53    -7.251028c -5.23  -5.72c   -0.0000           1
iter: 379 15:33:56    -7.251028c -4.86  -4.75c   -0.0000           2
iter: 380 15:33:59    -7.251028c -4.49  -4.66c   -0.0000           2
iter: 381 15:34:00    -7.251028c -3.47  -5.40c   -0.0000           1
iter: 382 15:34:07    -7.251028c -4.36  -3.80    -0.0000           5
iter: 383 15:34:10    -7.251027c -4.00  -4.75c   -0.0000           2
iter: 384 15:34:12    -7.251028c -4.79  -5.91c   -0.0000           1
iter: 385 15:34:15    -7.251028c -4.41  -4.66c   -0.0000           2
iter: 386 15:34:16    -7.251028c -5.31  -5.75c   -0.0000           1
iter: 387 15:34:22    -7.251028c -5.03  -4.91c   -0.0000           4
iter: 388 15:34:26    -7.251028c -3.30  -4.73c   -0.0000           3
iter: 389 15:34:30    -7.251027c -3.82  -4.37c   -0.0000           3
iter: 390 15:34:38    -7.251027c -4.83  -4.71c   -0.0000           6
iter: 391 15:34:39    -7.251028c -4.52  -5.56c   -0.0000           1
iter: 392 15:34:44    -7.251029c -3.99  -4.70c   -0.0000           3
iter: 393 15:34:50    -7.251028c -4.55  -3.97    -0.0000           5
iter: 394 15:34:52    -7.251028c -4.68  -5.74c   -0.0000           1
iter: 395 15:34:55    -7.251028c -4.53  -4.69c   -0.0000           2
iter: 396 15:35:04    -7.251023c -2.83  -3.72    -0.0000           7
iter: 397 15:35:17    -7.250964c -1.74  -4.60c   -0.0000          10
iter: 398 15:35:30    -7.251027c -3.88  -3.98    -0.0000          10
iter: 399 15:35:39    -7.251029c -3.14  -3.93    -0.0000           7
iter: 400 15:35:42    -7.251028c -4.29  -4.58c   -0.0000           2
iter: 401 15:35:51    -7.251024c -2.30  -3.89    -0.0000           7
iter: 402 15:36:00    -7.251028c -3.83  -3.98    -0.0000           7
iter: 403 15:36:10    -7.251029c -4.84  -4.42c   -0.0000           7
iter: 404 15:36:14    -7.251029c -4.44  -4.46c   -0.0000           3
iter: 405 15:36:23    -7.251028c -3.62  -4.55c   -0.0000           7
iter: 406 15:36:25    -7.251028c -4.14  -5.60c   -0.0000           1
iter: 407 15:36:26    -7.251028c -5.11  -5.87c   -0.0000           1
iter: 408 15:36:28    -7.251028c -6.02c -6.24c   -0.0000           1

Occupied states converged after 989 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  15:36:28  -16.023647     5.1e+00
iter:   2  15:36:29  -16.035813     2.5e+01
iter:   3  15:36:29  -16.044272     2.2e+01
iter:   4  15:36:29  -16.056726     2.7e+00
iter:   5  15:36:30  -16.061327     4.1e+00
iter:   6  15:36:30  -16.060463     2.2e+01
iter:   7  15:36:30  -15.973588     4.0e+02
iter:   8  15:36:31  -16.067570     6.6e+00
iter:   9  15:36:31  -16.070317     1.2e+00
iter:  10  15:36:32  -16.068594     1.5e+01
iter:  11  15:36:32  -16.068933     1.4e+01
iter:  12  15:36:32  -16.013898     1.8e+02
iter:  13  15:36:33  -16.070700     1.9e+00
iter:  14  15:36:33  -16.071952     7.4e-01
iter:  15  15:36:33  -16.070863     4.8e+00
iter:  16  15:36:34  -16.070211     1.0e+01
iter:  17  15:36:34  -16.046626     1.0e+02
iter:  18  15:36:34  -16.072082     3.6e+00
iter:  19  15:36:35  -16.071089     1.2e+01
iter:  20  15:36:35  -16.068411     2.7e+01
iter:  21  15:36:36  -16.056713     7.3e+01
iter:  22  15:36:36  -16.076092     3.5e+00
iter:  23  15:36:36  -16.078249     3.3e+00
iter:  24  15:36:37  -16.075324     2.1e+01
iter:  25  15:36:37  -16.061331     6.3e+01
iter:  26  15:36:37  -16.046382     9.7e+01
iter:  27  15:36:38  -16.027369     1.4e+02
iter:  28  15:36:38  -16.009600     1.8e+02
iter:  29  15:36:39  -16.572203     3.8e+02
iter:  30  15:36:39  -17.273437     3.0e+02
iter:  31  15:36:39  -18.039009     1.7e+02
iter:  32  15:36:40  -18.885814     1.2e+02
iter:  33  15:36:40  -19.339395     1.9e+03
iter:  34  15:36:40  -20.170143     6.5e+02
iter:  35  15:36:41  -20.497852     3.6e+02
iter:  36  15:36:41  -20.741259     1.9e+02
iter:  37  15:36:41  -20.395113     2.8e+03
iter:  38  15:36:42  -20.760247     1.5e+03
iter:  39  15:36:42  -21.048309     3.9e+02
iter:  40  15:36:43  -21.200363     6.4e+01
iter:  41  15:36:43  -21.308607     2.1e+02
iter:  42  15:36:43  -20.947923     2.2e+03
iter:  43  15:36:44  -20.721806     3.4e+03
iter:  44  15:36:44  -19.977183     6.7e+03
iter:  45  15:36:44  -21.358259     1.3e+03
iter:  46  15:36:45  -21.555277     7.5e+02
iter:  47  15:36:45  -21.865105     4.4e+02
iter:  48  15:36:46  -20.970297     4.8e+03
iter:  49  15:36:46  -22.169782     5.4e+01
iter:  50  15:36:46  -22.187351     3.3e+01
iter:  51  15:36:47  -22.222014     2.4e+01
iter:  52  15:36:47  -22.199725     4.3e+02
iter:  53  15:36:47  -20.753949     6.5e+03
iter:  54  15:36:48  -22.366989     7.6e+01
iter:  55  15:36:48  -22.393124     1.3e+01
iter:  56  15:36:48  -22.399619     1.5e+02
iter:  57  15:36:49  -22.480581     5.4e+01
iter:  58  15:36:49  -22.061397     2.4e+03
iter:  59  15:36:50  -22.622509     6.5e+01
iter:  60  15:36:50  -22.639621     1.1e+02
iter:  61  15:36:50  -22.633412     4.5e+02
iter:  62  15:36:51  -22.570433     9.8e+02
iter:  63  15:36:51  -22.545930     1.2e+03
iter:  64  15:36:51  -22.490246     1.5e+03
iter:  65  15:36:52  -22.397466     1.8e+03
iter:  66  15:36:52  -22.306437     1.9e+03
iter:  67  15:36:52  -22.399633     1.2e+03
iter:  68  15:36:53  -21.515228     4.5e+03
iter:  69  15:36:53  -22.256752     1.0e+03
iter:  70  15:36:54  -22.323552     5.7e+02
iter:  71  15:36:54  -21.438949     5.0e+03
iter:  72  15:36:54  -22.110209     2.2e+03
iter:  73  15:36:55  -22.694543     1.9e+02
iter:  74  15:36:55  -22.801839     1.5e+02
iter:  75  15:36:55  -22.623522     1.4e+03
iter:  76  15:36:56  -22.995751     1.7e+02
iter:  77  15:36:56  -23.025168     2.5e+02
iter:  78  15:36:57  -22.838946     1.3e+03
iter:  79  15:36:57  -23.235669     5.6e+01
iter:  80  15:36:57  -23.417944     1.7e+02
iter:  81  15:36:58  -23.465843     1.2e+03
iter:  82  15:36:58  -23.773782     1.1e+03
iter:  83  15:36:58  -23.821616     1.9e+03
iter:  84  15:36:59  -24.469398     2.1e+02
iter:  85  15:36:59  -23.576070     4.6e+03
iter:  86  15:37:00  -24.826444     2.9e+02
iter:  87  15:37:00  -24.892849     8.3e+02
iter:  88  15:37:00  -24.614233     2.2e+03
iter:  89  15:37:01  -24.883889     9.4e+02
iter:  90  15:37:01  -25.043565     3.1e+02
iter:  91  15:37:01  -25.093680     1.7e+02
iter:  92  15:37:02  -25.190210     8.5e+01
iter:  93  15:37:02  -24.646441     2.7e+03
iter:  94  15:37:02  -25.256150     2.1e+02
iter:  95  15:37:03  -25.347846     3.2e+01
iter:  96  15:37:03  -25.423112     9.2e+01
iter:  97  15:37:04  -25.587536     7.6e+01
iter:  98  15:37:04  -25.960127     5.6e+02
iter:  99  15:37:04  -26.606056     1.3e+01
iter: 100  15:37:05  -26.705669     1.5e+01
iter: 101  15:37:05  -27.328082     5.3e+02
iter: 102  15:37:05  -28.104594     7.6e+02
iter: 103  15:37:06  -28.957284     1.2e+02
iter: 104  15:37:06  -29.452485     9.0e+01
iter: 105  15:37:07  -29.721154     7.4e+01
iter: 106  15:37:07  -29.341702     1.8e+03
iter: 107  15:37:07  -29.564870     4.1e+02
iter: 108  15:37:08  -28.558000     3.8e+03
iter: 109  15:37:08  -29.234843     5.3e+02
iter: 110  15:37:08  -29.114927     1.0e+03
iter: 111  15:37:09  -29.580647     5.1e+01
iter: 112  15:37:09  -27.887241     7.9e+03
iter: 113  15:37:10  -28.810659     4.3e+03
iter: 114  15:37:10  -29.770577     4.1e+02
iter: 115  15:37:10  -29.890326     2.5e+01
iter: 116  15:37:11  -29.841775     4.6e+02
iter: 117  15:37:11  -29.779508     8.1e+02
iter: 118  15:37:11  -29.151163     3.4e+03
iter: 119  15:37:12  -29.501117     1.9e+03
iter: 120  15:37:12  -28.304140     6.9e+03
iter: 121  15:37:12  -29.955169     4.9e+02
iter: 122  15:37:13  -30.169776     6.2e+01
iter: 123  15:37:13  -29.817868     1.4e+03
iter: 124  15:37:14  -30.016477     7.2e+02
iter: 125  15:37:14  -30.149395     2.4e+02
iter: 126  15:37:14  -30.093482     5.7e+02
iter: 127  15:37:15  -29.961218     1.2e+03
iter: 128  15:37:15  -29.687353     2.1e+03
iter: 129  15:37:15  -30.171509     2.2e+02
iter: 130  15:37:16  -30.230759     1.2e+01
iter: 131  15:37:16  -30.136356     2.5e+02
iter: 132  15:37:17  -29.988379     5.4e+02
iter: 133  15:37:17  -29.967457     3.7e+02
iter: 134  15:37:17  -29.680701     1.3e+03
iter: 135  15:37:18  -29.955200     9.7e+01
iter: 136  15:37:18  -29.935771     1.8e+02
iter: 137  15:37:18  -29.348546     2.5e+03
iter: 138  15:37:19  -29.950633     1.4e+02
iter: 139  15:37:19  -29.945266     3.2e+02
iter: 140  15:37:19  -29.602961     2.1e+03
iter: 141  15:37:20  -29.402770     3.3e+03
iter: 142  15:37:20  -29.751892     2.2e+03
iter: 143  15:37:21  -29.639765     2.9e+03
iter: 144  15:37:21  -30.188903     8.1e+02
iter: 145  15:37:21  -30.345069     3.3e+02
iter: 146  15:37:22  -26.973152     1.4e+04
iter: 147  15:37:22  -30.432837     2.2e+02
iter: 148  15:37:22  -30.491017     2.0e+01
iter: 149  15:37:23  -30.490533     4.8e+01
iter: 150  15:37:23  -30.397255     4.3e+02
iter: 151  15:37:24  -30.380668     4.5e+02
iter: 152  15:37:24  -30.196718     1.2e+03
iter: 153  15:37:24  -30.438286     2.1e+02
iter: 154  15:37:25  -30.478750     6.1e+01
iter: 155  15:37:25  -30.460360     1.4e+02
iter: 156  15:37:25  -30.486609     5.1e+01
iter: 157  15:37:26  -30.445048     2.8e+02
iter: 158  15:37:26  -30.521673     1.7e+01
iter: 159  15:37:26  -30.269413     1.2e+03
iter: 160  15:37:27  -30.532970     9.6e+01
iter: 161  15:37:27  -30.476337     3.6e+02
iter: 162  15:37:28  -30.422009     6.4e+02
iter: 163  15:37:28  -30.139175     1.8e+03
iter: 164  15:37:28  -30.381575     7.9e+02
iter: 165  15:37:29  -29.689783     3.8e+03
iter: 166  15:37:29  -30.293487     1.5e+03
iter: 167  15:37:29  -30.721554     4.7e+01
iter: 168  15:37:30  -30.693900     1.4e+02
iter: 169  15:37:30  -28.424676     9.5e+03
iter: 170  15:37:30  -30.693792     2.8e+02
iter: 171  15:37:31  -30.763388     1.5e+01
iter: 172  15:37:31  -30.769710     9.5e+01
iter: 173  15:37:32  -30.823502     4.8e+01
iter: 174  15:37:32  -30.839827     3.2e+02
iter: 175  15:37:32  -30.248792     3.4e+03
iter: 176  15:37:33  -31.033205     9.4e+01
iter: 177  15:37:33  -31.060410     6.3e+00
iter: 178  15:37:33  -31.121405     7.7e+01
iter: 179  15:37:34  -30.996861     1.2e+03
iter: 180  15:37:34  -31.299459     4.0e+02
iter: 181  15:37:34  -31.512090     6.2e+01
iter: 182  15:37:35  -31.542423     2.4e+02
iter: 183  15:37:35  -31.669031     4.8e+02
iter: 184  15:37:36  -31.772628     6.7e+02
iter: 185  15:37:36  -31.980455     2.0e+02
iter: 186  15:37:36  -32.008655     2.3e+02
iter: 187  15:37:37  -32.048811     3.3e+00
iter: 188  15:37:37  -32.050825     2.4e+00
iter: 189  15:37:38  -32.063302     2.8e+01
iter: 190  15:37:38  -32.082030     2.8e+01
iter: 191  15:37:38  -32.087816     7.9e-01
iter: 192  15:37:39  -32.089938     4.5e-01
iter: 193  15:37:39  -32.095561     3.6e+00
iter: 194  15:37:39  -32.096822     1.9e+01
iter: 195  15:37:40  -32.103796     1.0e+00
iter: 196  15:37:40  -32.106373     8.2e-01
iter: 197  15:37:40  -32.107823     4.9e+00
iter: 198  15:37:41  -32.109749     1.5e+01
iter: 199  15:37:41  -32.113016     6.1e-01
iter: 200  15:37:42  -32.114015     2.5e-01
iter: 201  15:37:42  -32.116125     2.1e+00
iter: 202  15:37:42  -32.119500     9.2e-01
iter: 203  15:37:43  -32.119132     2.1e+01
iter: 204  15:37:43  -32.123347     1.2e-01
iter: 205  15:37:43  -32.123355     1.6e-01
iter: 206  15:37:44  -32.124225     9.4e-01
iter: 207  15:37:44  -32.125210     1.7e+00
iter: 208  15:37:44  -32.125995     8.7e-02
iter: 209  15:37:45  -32.126441     4.9e-02
iter: 210  15:37:45  -32.127344     3.2e-01
iter: 211  15:37:46  -32.128740     6.6e-01
iter: 212  15:37:46  -32.131110     1.8e+00
iter: 213  15:37:46  -32.132424     1.4e-01
iter: 214  15:37:47  -32.133092     5.6e-01
iter: 215  15:37:47  -32.134565     1.6e-01
iter: 216  15:37:47  -32.136431     5.6e-01
iter: 217  15:37:48  -32.136769     1.0e-01
iter: 218  15:37:48  -32.137208     1.0e-01
iter: 219  15:37:49  -32.138063     1.9e-01
iter: 220  15:37:49  -32.135044     2.0e+01
iter: 221  15:37:49  -32.139957     6.4e-01
iter: 222  15:37:50  -32.140259     2.3e-01
iter: 223  15:37:50  -32.140391     1.2e+00
iter: 224  15:37:50  -32.140875     6.0e-01
iter: 225  15:37:51  -32.140837     9.1e-01
iter: 226  15:37:51  -32.141122     1.2e-01
iter: 227  15:37:51  -32.141176     1.7e-01
iter: 228  15:37:52  -32.141242     2.2e-01
iter: 229  15:37:52  -32.140373     4.4e+00
iter: 230  15:37:53  -32.141332     2.1e-01
iter: 231  15:37:53  -32.141378     2.9e-02
iter: 232  15:37:53  -32.141166     2.0e-01
iter: 233  15:37:54  -32.140854     2.0e-01
iter: 234  15:37:54  -32.137907     8.4e+00
iter: 235  15:37:54  -32.139360     7.4e-02
iter: 236  15:37:55  -32.139425     4.7e-02
iter: 237  15:37:55  -32.138978     1.2e-01
iter: 238  15:37:55  -32.138156     6.3e-01
iter: 239  15:37:56  -32.137922     2.0e-01
iter: 240  15:37:56  -32.136239     1.8e-01
iter: 241  15:37:57  -32.133920     3.0e-01
iter: 242  15:37:57  -32.125639     7.9e+00
iter: 243  15:37:57  -32.111768     1.0e+00
iter: 244  15:37:58  -32.081298     3.5e+00
iter: 245  15:37:58  -32.083597     7.2e+01
iter: 246  15:37:58  -32.068830     1.6e+02
iter: 247  15:37:59  -32.111324     2.1e+01
iter: 248  15:37:59  -32.101928     9.7e+00
iter: 249  15:37:59  -32.046138     1.1e+02
iter: 250  15:38:00  -31.948255     3.2e+02
iter: 251  15:38:00  -31.822101     6.3e+02
iter: 252  15:38:01  -31.760780     6.0e+02
iter: 253  15:38:01  -31.303267     2.6e+03
iter: 254  15:38:01  -31.757834     4.2e+02
iter: 255  15:38:02  -31.817277     3.9e+00
iter: 256  15:38:02  -31.755184     1.2e+02
iter: 257  15:38:02  -31.521854     6.2e+02
iter: 258  15:38:03  -31.366591     5.0e+02
iter: 259  15:38:03  -31.029541     1.2e+03
iter: 260  15:38:04  -31.066618     1.8e+01
iter: 261  15:38:04  -31.051613     9.7e+01
iter: 262  15:38:04  -30.678711     5.8e+02
iter: 263  15:38:05  -30.936913     2.7e+01
iter: 264  15:38:05  -30.938643     1.9e+02
iter: 265  15:38:05  -30.853264     2.6e+02
iter: 266  15:38:06  -30.100526     3.7e+03
iter: 267  15:38:06  -30.802524     8.0e+01
iter: 268  15:38:07  -30.822786     6.2e+00
iter: 269  15:38:07  -30.817479     3.6e+00
iter: 270  15:38:07  -30.812516     3.4e+01
iter: 271  15:38:08  -30.421096     1.7e+03
iter: 272  15:38:08  -30.810690     2.8e+01
iter: 273  15:38:08  -30.818337     4.5e+00
iter: 274  15:38:09  -30.814367     5.3e+01
iter: 275  15:38:09  -30.821895     3.8e+01
iter: 276  15:38:10  -30.694806     6.1e+02
iter: 277  15:38:10  -30.839489     5.4e+00
iter: 278  15:38:10  -30.840600     1.6e+00
iter: 279  15:38:11  -30.840502     2.6e+00
iter: 280  15:38:11  -30.838793     1.7e+01
iter: 281  15:38:11  -30.839730     6.3e+00
iter: 282  15:38:12  -30.839843     5.3e+00
iter: 283  15:38:12  -30.840396     5.3e+00
iter: 284  15:38:13  -30.826223     9.2e+01
iter: 285  15:38:13  -30.847240     3.8e+00
iter: 286  15:38:13  -30.848916     3.8e+00
iter: 287  15:38:14  -30.853825     3.3e+00
iter: 288  15:38:14  -30.841396     1.0e+02
iter: 289  15:38:14  -30.864859     8.7e+00
iter: 290  15:38:15  -30.864342     1.0e+01
iter: 291  15:38:15  -30.860478     2.6e+01
iter: 292  15:38:15  -30.757425     3.9e+02
iter: 293  15:38:16  -30.851642     7.4e+00
iter: 294  15:38:16  -30.855609     2.5e+00
iter: 295  15:38:16  -30.857736     2.3e+00
iter: 296  15:38:17  -30.856201     3.8e+00
iter: 297  15:38:17  -30.842739     2.9e+01
iter: 298  15:38:18  -30.847817     2.2e+00
iter: 299  15:38:18  -30.844736     5.2e+00
iter: 300  15:38:18  -30.835974     5.4e+00
iter: 301  15:38:19  -30.815512     2.7e+01
iter: 302  15:38:19  -30.819300     1.5e+00
iter: 303  15:38:20  -30.819147     8.0e-01
iter: 304  15:38:20  -30.815375     1.7e+00
iter: 305  15:38:20  -30.807970     1.3e+01
iter: 306  15:38:21  -30.804727     1.0e+00
iter: 307  15:38:21  -30.800041     4.4e-01
iter: 308  15:38:21  -30.788310     3.3e+00
iter: 309  15:38:22  -30.773423     3.6e+00
iter: 310  15:38:22  -30.772741     8.3e-01
iter: 311  15:38:22  -30.770837     2.4e-01
iter: 312  15:38:23  -30.768433     8.4e-01
iter: 313  15:38:23  -30.763978     2.7e+00
iter: 314  15:38:24  -30.764381     1.2e-01
iter: 315  15:38:24  -30.764329     1.5e-01
iter: 316  15:38:24  -30.763463     2.0e-01
iter: 317  15:38:25  -30.761321     1.7e+00
iter: 318  15:38:25  -30.761297     9.9e-02
iter: 319  15:38:25  -30.760469     1.4e-01
iter: 320  15:38:26  -30.758903     3.7e-01
iter: 321  15:38:26  -30.755539     1.3e+00
iter: 322  15:38:26  -30.751869     1.4e+00
iter: 323  15:38:27  -30.752758     7.6e-02
iter: 324  15:38:27  -30.752777     9.9e-02
iter: 325  15:38:28  -30.751959     1.8e-01
iter: 326  15:38:28  -30.750650     8.7e-01
iter: 327  15:38:28  -30.750449     4.4e-02
iter: 328  15:38:29  -30.750273     2.4e-02
iter: 329  15:38:29  -30.749927     6.5e-02
iter: 330  15:38:29  -30.749514     6.7e-01
iter: 331  15:38:30  -30.749632     4.7e-02
iter: 332  15:38:30  -30.749735     3.0e-02
iter: 333  15:38:30  -30.749881     7.1e-02

Unoccupied orbitals did not converge after 333 iterations

Converged after 408 iterations.

Dipole moment: (0.000038, -0.000089, 0.185268) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.654257)
   1 H  ( 0.000000,  0.000000,  0.007523)
   2 H  ( 0.000000,  0.000000,  0.007523)

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

Kinetic:        +12.924573
Potential:      -11.413310
External:        +0.000000
XC:              -9.100789
Entropy (-ST):   +0.000000
Local:           +0.338497
SIC:             +0.000000
--------------------------
Free energy:     -7.251028
Extrapolated:    -7.251028

Spin contamination: 0.981216 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.37982    1.00000    -35.00402    1.00000
    1    -20.71251    1.00000    -21.15831    1.00000
    2    -16.78938    1.00000    -20.83427    0.00000
    3    -13.01697    0.00000    -20.72697    0.00000
    4     -3.81778    0.00000    -17.52881    1.00000
    5     -1.85283    0.00000    -17.44574    1.00000
    6     -1.58574    1.00000    -17.33902    0.00000
    7     -0.90445    0.00000    -17.30961    0.00000
    8     -0.67624    0.00000    -11.08686    0.00000
    9     -0.26232    0.00000    -10.85911    0.00000
   10     -0.13186    0.00000     -9.67062    0.00000
   11     -0.05225    0.00000     -9.48918    0.00000
   12     -0.04428    0.00000     -8.06468    0.00000
   13      0.14874    0.00000     -7.91606    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.022     0.022   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.225     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:                                0.201     0.201   0.0% |
 Hartree integrate/restrict:                 0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.110     0.003   0.0% |
  Communicate from 1D:                       0.021     0.021   0.0% |
  Communicate from 2D:                       0.016     0.016   0.0% |
  Communicate to 1D:                         0.020     0.020   0.0% |
  Communicate to 2D:                         0.030     0.030   0.0% |
  FFT 1D:                                    0.007     0.007   0.0% |
  FFT 2D:                                    0.013     0.013   0.0% |
 XC 3D grid:                                 0.894     0.894   0.1% |
 vbar:                                       0.002     0.002   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                1532.114     2.109   0.1% |
 Apply hamiltonian:                          0.128     0.128   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:                            0.002     0.002   0.0% |
   Symmetrize density:                       0.000     0.000   0.0% |
 Direct Minimisation step:                1528.766    27.773   1.8% ||
  Get Search Direction:                    160.231   160.231  10.2% |---|
  Gradient unoccupied orbitals:             60.427    10.776   0.7% |
   Apply hamiltonian:                       44.443    44.443   2.8% ||
   Orthonormalize:                           5.208     0.110   0.0% |
    calc_s_matrix:                           0.920     0.920   0.1% |
    inverse-cholesky:                        0.641     0.641   0.0% |
    projections:                             0.075     0.075   0.0% |
    rotate_psi_s:                            3.462     3.462   0.2% |
  Inner loop:                             1273.772    26.371   1.7% ||
   Energy and gradients:                   144.998     3.258   0.2% |
    Unitary gradients:                       6.638     6.638   0.4% |
    e/g grid calculations:                 135.103     2.771   0.2% |
     Apply hamiltonian:                    132.332   132.332   8.4% |--|
   Unitary matrix:                           0.523     0.523   0.0% |
   Update Kohn-Sham energy:               1101.879     0.045   0.0% |
    Density:                                21.690     0.024   0.0% |
     Atomic density matrices:                2.425     2.425   0.2% |
     Mix:                                   15.756    15.756   1.0% |
     Multipole moments:                      0.192     0.192   0.0% |
     Pseudo density:                         3.294     3.272   0.2% |
      Symmetrize density:                    0.022     0.022   0.0% |
    Hamiltonian:                          1080.144     1.227   0.1% |
     Atomic:                                 0.233     0.229   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.325     0.325   0.0% |
     Communicate:                           93.403    93.403   5.9% |-|
     Hartree integrate/restrict:            15.497    15.497   1.0% |
     New Kinetic Energy:                     8.173     8.173   0.5% |
     Poisson:                               87.519     3.792   0.2% |
      Communicate from 1D:                  18.965    18.965   1.2% |
      Communicate from 2D:                  15.903    15.903   1.0% |
      Communicate to 1D:                    14.852    14.852   0.9% |
      Communicate to 2D:                    18.225    18.225   1.2% |
      FFT 1D:                                5.443     5.443   0.3% |
      FFT 2D:                               10.338    10.338   0.7% |
     XC 3D grid:                           871.970   871.970  55.5% |---------------------|
     vbar:                                   1.798     1.798   0.1% |
  Orthonormalize:                            6.563     0.157   0.0% |
   calc_s_matrix:                            1.173     1.173   0.1% |
   inverse-cholesky:                         0.892     0.892   0.1% |
   projections:                              0.111     0.111   0.0% |
   rotate_psi_s:                             4.229     4.229   0.3% |
 Hamiltonian:                                1.070     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:                               0.093     0.093   0.0% |
  Hartree integrate/restrict:                0.016     0.016   0.0% |
  New Kinetic Energy:                        0.008     0.008   0.0% |
  Poisson:                                   0.087     0.004   0.0% |
   Communicate from 1D:                      0.019     0.019   0.0% |
   Communicate from 2D:                      0.015     0.015   0.0% |
   Communicate to 1D:                        0.015     0.015   0.0% |
   Communicate to 2D:                        0.018     0.018   0.0% |
   FFT 1D:                                   0.005     0.005   0.0% |
   FFT 2D:                                   0.010     0.010   0.0% |
  XC 3D grid:                                0.863     0.863   0.1% |
  vbar:                                      0.002     0.002   0.0% |
 Orthonormalize:                             0.020     0.000   0.0% |
  Orthonormalize:                            0.020     0.000   0.0% |
   calc_s_matrix:                            0.003     0.003   0.0% |
   inverse-cholesky:                         0.006     0.006   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:                                      38.528    38.528   2.5% ||
-------------------------------------------------------------------
Total:                                              1571.889 100.0%

Memory usage: 502.88 MiB
Date: Mon Oct  2 15:38:33 2023
