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

User:   aes38@compute-34
Date:   Mon Aug 21 10:27:02 2023
Arch:   x86_64
Pid:    627917
CWD:    /users/home/aes38/Rydberg/new/water/Real/thirdext
Python: 3.9.6
gpaw:   /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/gpaw
_gpaw:  /users/home/aes38/new-gmf-gpaw/build/lib.linux-x86_64-3.9/
        _gpaw.cpython-39-x86_64-linux-gnu.so (cebd99ec5b)
ase:    /hpcapps/source/ase_dev/ase (version 3.23.0b1-d4c62f2276)
numpy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/numpy (version 1.22.4)
scipy:  /hpcapps/libsci-gcc/software/Python/3.9.6-GCCcore-11.2.0/lib/python3.9/site-packages/scipy (version 1.8.1)
libxc:  5.1.6
units:  Angstrom and eV
cores: 16
OpenMP: False
OMP_NUM_THREADS: 1

Reading from ../ground.gpw
Read dipole, energy, free_energy, magmom, magmoms
Reading input parameters:
  basis: aug-cc-pVDZ_PBE.sz
  eigensolver: {blocksize: 1,
                converge_unocc: True,
                excited_state: False,
                functional: {'name': 'ks'},
                grad_tol_inner_loop: 0.0005,
                grad_tol_pz_localization: 0.0005,
                linesearch_algo: {'name': 'max-step', 'max_step': 0.2},
                localization_tol: None,
                localizationseed: None,
                localizationtype: None,
                max_step_inner_loop: 0.2,
                maxiter_inner_loop: 100,
                maxiter_pz_localization: 50,
                maxiter_unocc: 333,
                momevery: 10,
                name: etdm-fdpw,
                need_init_orbs: False,
                need_localization: False,
                printinnerloop: False,
                restart_canonical: True,
                restartevery_iloop_notconverged: 3,
                searchdir_algo: {'name': 'l-bfgs', 'memory': 3},
                use_prec: True}
  h: 0.15
  maxiter: 1000
  mixer: {backend: no-mixing}
  mode: {interpolation: 3,
         name: fd,
         nn: 3}
  nbands: -10
  occupations: {name: fixed-uniform}
  spinpol: True
  symmetry: off
  xc: PBE

Initialize ...

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

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

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

1 k-point (Gamma)
1 k-point in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Wave functions: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: # Uniform distribution of occupation numbers 

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

Densities:
  Coarse grid: 132*144*136 grid
  Fine grid: 264*288*272 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 264*288*272 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    FFT axes: []
    FST axes: [0, 2, 1]
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 324.18 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

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

... initialized

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

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

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

Initialize ...

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

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

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 324.18 MiB
  Calculator: 111.46 MiB
    Density: 41.99 MiB
      Arrays: 41.81 MiB
      Localized functions: 0.18 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 31.08 MiB
      Arrays: 31.07 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 38.39 MiB
      Arrays psit_nG: 32.56 MiB
      Eigensolver: 5.81 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 MiB

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

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

... initialized

Initializing position-dependent things.

Density initialized from wave functions
              .------------------------------------------------.  
             /|                                                |  
            / |                                                |  
           /  |                                                |  
          /   |                                                |  
         /    |                                                |  
        /     |                                                |  
       /      |                                                |  
      /       |                                                |  
     /        |                                                |  
    /         |                                                |  
   /          |                                                |  
  /           |                                                |  
 *            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                 O                              |  
 |            |                 H                              |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            |                                                |  
 |            .------------------------------------------------.  
 |           /                                                /   
 |          /                                                /    
 |         /                                                /     
 |        /                                                /      
 |       /                                                /       
 |      /                                                /        
 |     /                                                /         
 |    /                                                /          
 |   /                                                /           
 |  /                                                /            
 | /                                                /             
 |/                                                /              
 *------------------------------------------------*               

Positions:
   0 O     10.000000   10.757136   10.586132    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   11.514273   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000   10.000000   10.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no    20.000000    0.000000    0.000000   132     0.1515
  2. axis:    no     0.000000   21.514273    0.000000   144     0.1494
  3. axis:    no     0.000000    0.000000   20.586132   136     0.1514

  Lengths:  20.000000  21.514273  20.586132
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1508

     iter     time        total  log10-change:  magmom
                         energy  eigst   dens
iter:   1 10:27:48    -3.532158  +0.68  -5.41c   +0.0000
iter:   2 10:28:04    -4.023752  -0.11  -3.98    +0.0000
iter:   3 10:28:17    -4.112358  -0.57  -4.47c   +0.0000
iter:   4 10:28:30    -4.238641  -0.09  -4.48c   +0.0000
iter:   5 10:28:44    -4.355037  +0.44  -4.55c   +0.0000
iter:   6 10:28:58    -4.340165  +1.49  -4.35c   +0.0000
iter:   7 10:29:15    -4.490807  +1.78  -4.62c   +0.0000
iter:   8 10:29:29    -4.370960  +2.13  -4.20c   +0.0000
iter:   9 10:29:43    -4.742178  +0.64  -4.69c   +0.0000
iter:  10 10:29:55    -4.756809  +0.14  -4.03c   +0.0000
iter:  11 10:30:08    -4.755675  +0.69  -4.74c   +0.0000
iter:  12 10:30:23    -4.766874  +0.30  -5.24c   +0.0000
iter:  13 10:30:37    -4.757282  +0.89  -4.44c   +0.0000
iter:  14 10:30:50    -4.778841  -0.24  -4.53c   +0.0000
iter:  15 10:30:58    -4.779262  -0.05  -4.53c   +0.0000
iter:  16 10:31:11    -4.779852c +0.03  -4.23c   +0.0000
iter:  17 10:31:24    -4.702763  +1.47  -4.06c   +0.0000
iter:  18 10:31:53    -4.783363  -0.78  -4.55c   +0.0000
iter:  19 10:32:50    -4.783946  -1.65  -4.57c   +0.0000
iter:  20 10:33:52    -4.784196c -1.39  -4.40c   +0.0000
iter:  21 10:34:55    -4.783881c -0.76  -4.42c   +0.0000
iter:  22 10:35:39    -4.784330c -1.86  -4.57c   +0.0000
iter:  23 10:36:37    -4.784372c -2.14  -3.15    +0.0000
iter:  24 10:37:09    -4.784382c -2.04  -3.51    +0.0000
iter:  25 10:38:12    -4.784182c -1.08  -4.75c   +0.0000
iter:  26 10:38:43    -4.784402c -2.10  -3.58    +0.0000
iter:  27 10:39:28    -4.784427c -3.16  -4.47c   +0.0000
iter:  28 10:40:26    -4.784432c -3.44  -4.31c   +0.0000
iter:  29 10:41:24    -4.784428c -2.69  -4.30c   +0.0000
iter:  30 10:41:44    -4.784430c -2.84  -4.18c   +0.0000
iter:  31 10:42:04    -4.784434c -3.78  -4.66c   +0.0000
iter:  32 10:42:24    -4.784435c -4.38  -4.61c   +0.0000
iter:  33 10:42:45    -4.784435c -4.08  -4.75c   +0.0000
iter:  34 10:43:17    -4.784429c -2.63  -2.87    +0.0000
iter:  35 10:43:37    -4.784435c -3.99  -4.86c   +0.0000
iter:  36 10:43:56    -4.784436c -4.31  -4.83c   +0.0000
iter:  37 10:44:16    -4.784435c -3.65  -4.59c   +0.0000
iter:  38 10:45:12    -4.784436c -3.62  -3.87    +0.0000
iter:  39 10:45:33    -4.784434c -3.01  -4.32c   +0.0000
iter:  40 10:45:54    -4.784436c -4.51  -4.83c   +0.0000
iter:  41 10:46:16    -4.784436c -4.60  -4.99c   +0.0000
iter:  42 10:47:11    -4.784436c -3.57  -4.30c   +0.0000
iter:  43 10:47:31    -4.784435c -3.25  -4.41c   +0.0000
iter:  44 10:47:51    -4.784437c -4.46  -4.60c   +0.0000
iter:  45 10:48:47    -4.784437c -4.72  -4.29c   -0.0000
iter:  46 10:50:08    -4.782457c -0.28  -4.59c   -0.0000
iter:  47 10:51:30    -4.784437c -3.90  -4.45c   -0.0000
iter:  48 10:51:52    -4.784435c -3.04  -4.93c   -0.0000
iter:  49 10:52:12    -4.784437c -3.71  -5.07c   -0.0000
iter:  50 10:52:50    -4.784437c -4.44  -4.63c   -0.0000
iter:  51 10:53:30    -4.784436c -3.24  -3.83    -0.0000
iter:  52 10:54:27    -4.784435c -3.01  -3.53    -0.0000
iter:  53 10:55:36    -4.784437c -3.40  -4.30c   -0.0000
iter:  54 10:56:33    -4.784438c -4.00  -4.00    -0.0000
iter:  55 10:57:41    -4.784438c -4.86  -4.70c   -0.0000
iter:  56 10:58:01    -4.784436c -3.03  -4.59c   -0.0000
iter:  57 10:58:21    -4.784438c -4.45  -4.81c   -0.0000
iter:  58 10:58:42    -4.784438c -5.62  -5.28c   -0.0000
iter:  59 10:59:03    -4.784438c -5.28  -5.36c   -0.0000
iter:  60 11:00:01    -4.784438c -5.13  -4.36c   -0.0000
iter:  61 11:00:22    -4.784438c -4.66  -5.04c   -0.0000
iter:  62 11:00:44    -4.784438c -5.64  -5.61c   -0.0000
iter:  63 11:01:05    -4.784438c -5.32  -5.44c   -0.0000
iter:  64 11:01:56    -4.784438c -4.84  -3.48    -0.0000
iter:  65 11:02:27    -4.784438c -5.15  -4.31c   -0.0000
iter:  66 11:02:47    -4.784438c -6.04  -5.67c   -0.0000
iter:  67 11:03:08    -4.784438c -5.40  -5.13c   -0.0000
iter:  68 11:03:29    -4.784438c -4.68  -5.21c   -0.0000
iter:  69 11:03:50    -4.784438c -4.05  -5.01c   -0.0000
iter:  70 11:04:11    -4.784438c -5.63  -5.47c   -0.0000
iter:  71 11:04:31    -4.784438c -5.11  -5.44c   -0.0000
iter:  72 11:04:50    -4.784438c -4.52  -5.26c   -0.0000
iter:  73 11:05:42    -4.784438c -4.32  -3.20    -0.0000
iter:  74 11:06:03    -4.784438c -4.51  -5.23c   -0.0000
iter:  75 11:06:59    -4.784438c -3.80  -3.44    -0.0000
iter:  76 11:07:21    -4.784438c -4.63  -5.05c   -0.0000
iter:  77 11:07:40    -4.784438c -5.15  -5.16c   -0.0000
iter:  78 11:08:01    -4.784438c -5.40  -5.49c   -0.0000
iter:  79 11:08:21    -4.784438c -5.21  -5.14c   -0.0000
iter:  80 11:09:19    -4.784438c -4.02  -3.31    -0.0000
iter:  81 11:10:18    -4.784438c -4.64  -3.67    -0.0000
iter:  82 11:11:17    -4.784438c -3.95  -3.27    -0.0000
iter:  83 11:12:15    -4.784437c -3.32  -3.85    -0.0000
iter:  84 11:12:32    -4.784438c -5.32  -5.09c   -0.0000
iter:  85 11:12:46    -4.784438c -5.33  -5.18c   -0.0000
iter:  86 11:13:27    -4.784438c -4.86  -3.05    -0.0000
iter:  87 11:14:08    -4.784438c -4.75  -3.37    -0.0000
iter:  88 11:14:22    -4.784437c -3.27  -4.64c   -0.0000
iter:  89 11:15:03    -4.784438c -4.16  -3.36    -0.0000
iter:  90 11:15:44    -4.784436c -3.16  -3.74    -0.0000
iter:  91 11:15:58    -4.784438c -4.39  -5.29c   -0.0000
iter:  92 11:16:11    -4.784438c -6.08  -5.09c   -0.0000
iter:  93 11:16:54    -4.784438c -4.68  -3.46    -0.0000
iter:  94 11:17:35    -4.784438c -4.62  -3.91    -0.0000
iter:  95 11:17:49    -4.784437c -3.29  -4.79c   -0.0000
iter:  96 11:18:03    -4.784438c -4.89  -5.31c   -0.0000
iter:  97 11:18:17    -4.784438c -6.60  -5.27c   -0.0000
iter:  98 11:18:59    -4.784438c -4.46  -3.85    -0.0000
iter:  99 11:19:45    -4.784438c -5.30  -4.52c   -0.0000
iter: 100 11:19:59    -4.784437c -3.41  -4.77c   -0.0000
iter: 101 11:20:42    -4.784438c -4.26  -3.69    -0.0000
iter: 102 11:20:55    -4.784438c -3.98  -4.89c   -0.0000
iter: 103 11:21:38    -4.784438c -3.78  -3.55    -0.0000
iter: 104 11:22:19    -4.784438c -4.61  -3.69    -0.0000
iter: 105 11:22:34    -4.784438c -4.03  -4.77c   -0.0000
iter: 106 11:22:49    -4.784438c -5.11  -4.93c   -0.0000
iter: 107 11:23:32    -4.784438c -5.12  -2.79    -0.0000
iter: 108 11:24:13    -4.784438c -5.09  -3.63    -0.0000
iter: 109 11:24:59    -4.784437c -3.43  -4.32c   -0.0000
iter: 110 11:25:46    -4.784433c -2.76  -4.82c   -0.0000
iter: 111 11:26:00    -4.784438c -3.62  -4.55c   -0.0000
iter: 112 11:26:14    -4.784438c -5.41  -5.49c   -0.0000
iter: 113 11:26:28    -4.784438c -5.58  -5.38c   -0.0000
iter: 114 11:27:10    -4.784438c -4.06  -3.74    -0.0000
iter: 115 11:27:55    -4.784438c -5.59  -4.90c   -0.0000
iter: 116 11:28:37    -4.784438c -4.35  -4.09c   -0.0000
iter: 117 11:28:52    -4.784437c -3.35  -5.15c   -0.0000
iter: 118 11:29:07    -4.784438c -5.41  -5.12c   -0.0000
iter: 119 11:29:49    -4.784438c -6.32  -3.75    -0.0000
iter: 120 11:30:04    -4.784438c -5.85  -5.89c   -0.0000
iter: 121 11:30:18    -4.784438c -4.97  -5.16c   -0.0000
iter: 122 11:30:33    -4.784438c -4.30  -5.22c   -0.0000
iter: 123 11:30:48    -4.784438c -5.35  -5.24c   -0.0000
iter: 124 11:31:02    -4.784438c -5.77  -5.28c   -0.0000
iter: 125 11:31:17    -4.784438c -5.39  -5.09c   -0.0000
iter: 126 11:31:58    -4.784438c -4.60  -4.43c   -0.0000
iter: 127 11:32:40    -4.784438c -4.77  -3.79    -0.0000
iter: 128 11:33:21    -4.784438c -3.72  -2.79    -0.0000
iter: 129 11:33:35    -4.784438c -3.93  -4.92c   -0.0000
iter: 130 11:34:16    -4.784438c -4.57  -4.09c   -0.0000
iter: 131 11:34:30    -4.784438c -4.67  -5.09c   -0.0000
iter: 132 11:35:13    -4.784438c -4.35  -4.73c   -0.0000
iter: 133 11:35:54    -4.784438c -5.78  -3.80    -0.0000
iter: 134 11:36:08    -4.784438c -5.34  -5.18c   -0.0000
iter: 135 11:36:23    -4.784438c -5.48  -5.27c   -0.0000
iter: 136 11:36:38    -4.784438c -5.26  -5.14c   -0.0000
iter: 137 11:36:51    -4.784438c -6.10  -5.30c   -0.0000
iter: 138 11:37:06    -4.784438c -5.23  -4.94c   -0.0000
iter: 139 11:37:48    -4.784438c -4.03  -4.65c   -0.0000
iter: 140 11:38:29    -4.784438c -4.24  -3.42    -0.0000
iter: 141 11:38:45    -4.784435c -2.91  -4.49c   -0.0000
iter: 142 11:39:32    -4.784437c -3.73  -4.66c   -0.0000
iter: 143 11:39:46    -4.784438c -3.80  -4.53c   -0.0000
iter: 144 11:40:32    -4.784431c -2.96  -4.54c   -0.0000
iter: 145 11:41:17    -4.784436c -3.14  -4.67c   -0.0000
iter: 146 11:41:59    -4.784392c -1.76  -4.28c   -0.0000
iter: 147 11:42:40    -4.784438c -5.71  -3.31    -0.0000
iter: 148 11:42:55    -4.784438c -6.78  -5.64c   -0.0000
iter: 149 11:43:09    -4.784438c -4.88  -5.14c   -0.0000
iter: 150 11:43:23    -4.784438c -4.67  -5.51c   -0.0000
iter: 151 11:43:37    -4.784438c -5.32  -5.96c   -0.0000
iter: 152 11:43:50    -4.784438c -5.70  -5.70c   -0.0000
iter: 153 11:44:05    -4.784438c -5.23  -5.67c   -0.0000
iter: 154 11:44:18    -4.784438c -4.92  -5.38c   -0.0000
iter: 155 11:44:59    -4.784438c -3.64  -3.69    -0.0000
iter: 156 11:45:13    -4.784438c -5.68  -5.59c   -0.0000
iter: 157 11:45:28    -4.784438c -6.70  -5.69c   -0.0000
iter: 158 11:45:42    -4.784438c -5.45  -5.55c   -0.0000
iter: 159 11:46:30    -4.784438c -4.33  -4.75c   -0.0000
iter: 160 11:46:58    -4.784438c -4.18  -4.36c   -0.0000
iter: 161 11:47:13    -4.784438c -4.94  -5.51c   -0.0000
iter: 162 11:47:54    -4.784438c -4.45  -3.81    -0.0000
iter: 163 11:48:09    -4.784438c -5.29  -5.49c   -0.0000
iter: 164 11:48:59    -4.784438c -4.35  -3.57    -0.0000
iter: 165 11:49:13    -4.784438c -6.18  -5.19c   -0.0000
iter: 166 11:50:00    -4.784438c -4.15  -4.86c   -0.0000
iter: 167 11:50:23    -4.784438c -5.36  -4.05c   -0.0000
iter: 168 11:50:39    -4.784438c -5.66  -5.43c   -0.0000
iter: 169 11:50:53    -4.784438c -5.14  -4.89c   -0.0000
iter: 170 11:51:36    -4.784438c -3.73  -3.52    -0.0000
iter: 171 11:52:18    -4.784438c -4.25  -3.87    -0.0000
iter: 172 11:52:32    -4.784438c -3.75  -4.97c   -0.0000
iter: 173 11:52:47    -4.784438c -4.66  -5.25c   -0.0000
iter: 174 11:53:29    -4.784438c -4.87  -3.22    -0.0000
iter: 175 11:54:10    -4.784438c -4.96  -3.54    -0.0000
iter: 176 11:54:25    -4.784438c -3.97  -5.15c   -0.0000
iter: 177 11:54:39    -4.784438c -5.15  -5.55c   -0.0000
iter: 178 11:54:54    -4.784438c -6.16  -5.57c   -0.0000
iter: 179 11:55:09    -4.784438c -5.15  -5.39c   -0.0000
iter: 180 11:55:24    -4.784438c -4.32  -5.09c   -0.0000
iter: 181 11:55:38    -4.784438c -4.62  -4.98c   -0.0000
iter: 182 11:56:20    -4.784438c -6.06  -4.28c   -0.0000
iter: 183 11:56:34    -4.784438c -3.73  -5.06c   -0.0000
iter: 184 11:57:20    -4.784437c -3.81  -4.76c   -0.0000
iter: 185 11:58:01    -4.784438c -4.65  -4.14c   -0.0000
iter: 186 11:58:15    -4.784438c -3.70  -4.95c   -0.0000
iter: 187 11:58:29    -4.784438c -5.50  -5.40c   -0.0000
iter: 188 11:58:44    -4.784438c -6.97  -5.86c   -0.0000
iter: 189 11:58:58    -4.784438c -5.43  -5.27c   -0.0000
iter: 190 11:59:41    -4.784438c -4.80  -3.68    -0.0000
iter: 191 11:59:55    -4.784438c -5.44  -5.33c   -0.0000
iter: 192 12:00:36    -4.784437c -3.59  -4.76c   -0.0000
iter: 193 12:01:19    -4.784438c -3.74  -4.50c   -0.0000
iter: 194 12:01:34    -4.784438c -4.46  -5.11c   -0.0000
iter: 195 12:01:50    -4.784438c -5.72  -5.86c   -0.0000
iter: 196 12:02:04    -4.784438c -6.50  -5.66c   -0.0000
iter: 197 12:02:18    -4.784438c -6.10  -5.64c   -0.0000
iter: 198 12:02:33    -4.784438c -5.01  -5.14c   -0.0000
iter: 199 12:02:47    -4.784438c -4.95  -4.95c   -0.0000
iter: 200 12:03:01    -4.784438c -6.16  -4.94c   -0.0000
iter: 201 12:03:43    -4.784437c -4.48  -3.91    -0.0000
iter: 202 12:04:33    -4.784437c -3.25  -4.01c   -0.0000
iter: 203 12:05:19    -4.784406c -1.92  -4.76c   -0.0000
iter: 204 12:05:33    -4.784438c -4.76  -4.48c   -0.0000
iter: 205 12:06:15    -4.784438c -3.75  -3.88    -0.0000
iter: 206 12:07:00    -4.784438c -4.06  -4.65c   -0.0000
iter: 207 12:07:14    -4.784437c -3.24  -4.72c   -0.0000
iter: 208 12:07:28    -4.784438c -3.92  -4.88c   -0.0000
iter: 209 12:08:14    -4.784437c -4.20  -4.77c   -0.0000
iter: 210 12:08:59    -4.784438c -4.64  -4.89c   -0.0000
iter: 211 12:09:13    -4.784429c -2.45  -4.50c   -0.0000
iter: 212 12:09:56    -4.784438c -3.63  -4.11c   -0.0000
iter: 213 12:10:42    -4.784436c -3.04  -4.78c   -0.0000
iter: 214 12:10:57    -4.784438c -5.69  -4.86c   -0.0000
iter: 215 12:11:39    -4.784438c -4.45  -4.43c   -0.0000
iter: 216 12:12:20    -4.784438c -7.02  -4.17c   -0.0000
iter: 217 12:12:34    -4.784438c -4.49  -5.01c   -0.0000
iter: 218 12:12:48    -4.784438c -5.54  -4.74c   -0.0000
iter: 219 12:13:29    -4.784438c -5.81  -4.12c   -0.0000
iter: 220 12:14:15    -4.784438c -5.05  -4.92c   -0.0000
iter: 221 12:15:06    -4.784437c -3.64  -4.48c   -0.0000
iter: 222 12:15:20    -4.784437c -3.43  -4.63c   -0.0000
iter: 223 12:16:10    -4.784438c -4.69  -4.18c   -0.0000
iter: 224 12:16:24    -4.784438c -4.93  -4.88c   -0.0000
iter: 225 12:17:10    -4.784438c -4.22  -4.79c   -0.0000
iter: 226 12:17:24    -4.784438c -3.85  -4.80c   -0.0000
iter: 227 12:18:10    -4.784438c -4.32  -4.79c   -0.0000
iter: 228 12:18:52    -4.784438c -4.91  -4.21c   -0.0000
iter: 229 12:19:34    -4.784438c -3.97  -3.70    -0.0000
iter: 230 12:19:48    -4.784438c -4.76  -5.55c   -0.0000
iter: 231 12:20:01    -4.784438c -6.32  -5.57c   -0.0000
iter: 232 12:20:16    -4.784438c -5.27  -5.41c   -0.0000
iter: 233 12:20:30    -4.784438c -4.76  -5.17c   -0.0000
iter: 234 12:20:45    -4.784438c -4.74  -5.01c   -0.0000
iter: 235 12:21:44    -4.784437c -3.63  -4.43c   -0.0000
iter: 236 12:21:58    -4.784438c -4.13  -4.65c   -0.0000
iter: 237 12:23:15    -4.784405c -3.17  -4.95c   -0.0000
iter: 238 12:24:10    -4.784419c -2.16  -4.86c   -0.0000
iter: 239 12:25:01    -4.783472c -0.44  -4.21c   -0.0000
iter: 240 12:25:47    -4.784438c -6.33  -4.36c   -0.0000
iter: 241 12:26:01    -4.784438c -7.42c -5.72c   -0.0000

Occupied states converged after 1069 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  12:26:07  -16.398949     7.1e+00
iter:   2  12:26:13  -16.741934     2.8e+01
iter:   3  12:26:21  -16.760001     6.3e+02
iter:   4  12:26:28  -16.833950     8.6e+02
iter:   5  12:26:36  -17.033700     5.0e+02
iter:   6  12:26:43  -17.213164     1.9e+01
iter:   7  12:26:50  -17.082311     3.7e+02
iter:   8  12:26:58  -16.817295     1.1e+03
iter:   9  12:27:06  -17.127572     1.6e+02
iter:  10  12:27:13  -17.053155     3.5e+02
iter:  11  12:27:20  -16.044483     3.4e+03
iter:  12  12:27:28  -16.608640     1.7e+03
iter:  13  12:27:36  -16.101307     3.3e+03
iter:  14  12:27:43  -17.061441     5.3e+02
iter:  15  12:27:50  -17.095196     4.7e+02
iter:  16  12:27:58  -16.001719     3.6e+03
iter:  17  12:28:05  -17.171631     1.7e+02
iter:  18  12:28:13  -17.168075     2.0e+02
iter:  19  12:28:20  -17.180530     1.9e+02
iter:  20  12:28:28  -11.566777     1.6e+04
iter:  21  12:28:36  -17.034794     6.2e+02
iter:  22  12:28:43  -17.246986     1.1e+01
iter:  23  12:28:51  -17.250578     1.2e+00
iter:  24  12:28:59  -16.594918     1.8e+03
iter:  25  12:29:06  -16.880657     1.0e+03
iter:  26  12:29:13  -17.236869     2.6e+01
iter:  27  12:29:21  -17.237262     3.7e+01
iter:  28  12:29:29  -17.158998     2.8e+02
iter:  29  12:29:36  -16.868142     1.1e+03
iter:  30  12:29:43  -17.088683     4.3e+02
iter:  31  12:29:51  -17.224797     4.0e+01
iter:  32  12:29:58  -17.187010     1.6e+02
iter:  33  12:30:05  -17.131358     2.8e+02
iter:  34  12:30:12  -17.186698     1.4e+02
iter:  35  12:30:20  -17.228158     1.4e+01
iter:  36  12:30:28  -17.225160     1.7e+01
iter:  37  12:30:35  -17.205416     7.1e+01
iter:  38  12:30:42  -17.197324     7.8e+01
iter:  39  12:30:50  -17.220918     7.2e+00
iter:  40  12:30:58  -17.217156     1.7e+01
iter:  41  12:31:05  -17.193571     8.4e+01
iter:  42  12:31:13  -17.221188     1.6e+00
iter:  43  12:31:20  -17.220138     4.6e+00
iter:  44  12:31:28  -17.181825     1.2e+02
iter:  45  12:31:36  -17.219448     7.3e+00
iter:  46  12:31:44  -17.221759     2.1e+00
iter:  47  12:31:52  -17.221603     2.9e+00
iter:  48  12:32:00  -17.205414     5.1e+01
iter:  49  12:32:07  -17.220578     4.9e+00
iter:  50  12:32:14  -17.221741     1.0e+00
iter:  51  12:32:22  -17.221015     3.1e+00
iter:  52  12:32:30  -17.217635     1.3e+01
iter:  53  12:32:37  -17.215944     1.6e+01
iter:  54  12:32:44  -17.221521     2.6e-01
iter:  55  12:32:52  -17.221530     5.2e-01
iter:  56  12:32:59  -17.221058     1.9e+00
iter:  57  12:33:07  -17.218863     8.2e+00
iter:  58  12:33:14  -17.221454     1.6e-01
iter:  59  12:33:21  -17.221471     9.4e-02
iter:  60  12:33:28  -17.221325     4.5e-01
iter:  61  12:33:35  -17.218996     7.4e+00
iter:  62  12:33:43  -17.221356     3.1e-01
iter:  63  12:33:50  -17.221466     1.1e-02
iter:  64  12:33:57  -17.221350     3.4e-01
iter:  65  12:34:05  -17.221282     4.9e-01
iter:  66  12:34:12  -17.218635     8.3e+00
iter:  67  12:34:19  -17.221329     9.4e-02
iter:  68  12:34:27  -17.221351     9.6e-03
iter:  69  12:34:35  -17.221212     2.6e-01
iter:  70  12:34:42  -17.221103     4.4e-01
iter:  71  12:34:50  -17.220955     6.4e-01
iter:  72  12:34:57  -17.221171     1.0e-02
iter:  73  12:35:05  -17.221109     1.9e-01
iter:  74  12:35:12  -17.221054     2.9e-01
iter:  75  12:35:19  -17.220278     2.5e+00
iter:  76  12:35:27  -17.220852     3.6e-01
iter:  77  12:35:34  -17.220751     1.5e-01
iter:  78  12:35:42  -17.216292     7.2e+00
iter:  79  12:35:49  -17.197078     4.2e+01
iter:  80  12:35:56  -17.186093     6.3e+01
iter:  81  12:36:04  -17.158608     1.2e+02
iter:  82  12:36:11  -17.109940     2.5e+02
iter:  83  12:36:18  -17.178639     4.9e+01
iter:  84  12:36:26  -17.168526     7.5e+01
iter:  85  12:36:34  -17.137656     1.4e+02
iter:  86  12:36:41  -16.628837     1.7e+03
iter:  87  12:36:48  -17.129345     2.1e+02
iter:  88  12:36:56  -17.173218     8.1e+01
iter:  89  12:37:03  -17.143118     1.8e+02
iter:  90  12:37:09  -17.134802     1.9e+02
iter:  91  12:37:17  -15.486887     5.1e+03
iter:  92  12:37:24  -17.109720     2.5e+02
iter:  93  12:37:31  -17.194604     3.9e+00
iter:  94  12:37:38  -17.187013     3.4e+01
iter:  95  12:37:45  -17.182310     3.9e+01
iter:  96  12:37:52  -16.514973     2.1e+03
iter:  97  12:37:59  -17.136011     1.7e+02
iter:  98  12:38:06  -17.189961     9.3e+00
iter:  99  12:38:14  -17.181322     3.2e+01
iter: 100  12:38:21  -17.182666     2.0e+01
iter: 101  12:38:28  -17.065797     3.5e+02
iter: 102  12:38:36  -17.178745     7.0e+00
iter: 103  12:38:43  -17.175875     1.5e+01
iter: 104  12:38:51  -17.163237     4.9e+01
iter: 105  12:38:58  -16.573282     1.8e+03
iter: 106  12:39:06  -17.159924     5.4e+01
iter: 107  12:39:13  -17.178813     9.9e-01
iter: 108  12:39:21  -17.171494     2.4e+01
iter: 109  12:39:28  -17.170829     2.1e+01
iter: 110  12:39:35  -16.999681     5.2e+02
iter: 111  12:39:43  -17.172295     1.1e+01
iter: 112  12:39:50  -17.176161     4.0e-01
iter: 113  12:39:57  -17.174711     3.3e+00
iter: 114  12:40:05  -17.171213     1.3e+01
iter: 115  12:40:12  -17.172134     9.3e+00
iter: 116  12:40:20  -17.175281     3.5e-01
iter: 117  12:40:27  -17.175104     1.0e+00
iter: 118  12:40:34  -17.174621     2.0e+00
iter: 119  12:40:42  -17.161729     3.9e+01
iter: 120  12:40:50  -17.174170     1.8e+00
iter: 121  12:40:57  -17.174664     1.7e-01
iter: 122  12:41:05  -17.174107     1.3e+00
iter: 123  12:41:12  -17.170459     1.2e+01
iter: 124  12:41:20  -17.174203     7.2e-01
iter: 125  12:41:27  -17.174392     1.5e-01
iter: 126  12:41:34  -17.174119     8.1e-01
iter: 127  12:41:42  -17.173038     3.7e+00
iter: 128  12:41:49  -17.173331     2.2e+00
iter: 129  12:41:56  -17.173888     4.1e-01
iter: 130  12:42:03  -17.173784     7.1e-01
iter: 131  12:42:11  -17.173488     1.1e+00
iter: 132  12:42:19  -17.166892     2.0e+01
iter: 133  12:42:26  -17.173557     3.0e-01
iter: 134  12:42:34  -17.173654     1.6e-02
iter: 135  12:42:42  -17.173079     1.3e+00
iter: 136  12:42:49  -17.172888     1.3e+00
iter: 137  12:42:56  -17.165490     2.3e+01
iter: 138  12:43:04  -17.172740     5.3e-01
iter: 139  12:43:11  -17.172929     9.8e-02
iter: 140  12:43:18  -17.172553     9.9e-01
iter: 141  12:43:26  -17.171842     2.7e+00
iter: 142  12:43:34  -17.171219     3.3e+00
iter: 143  12:43:41  -17.172228     1.5e-01
iter: 144  12:43:48  -17.171683     1.4e+00
iter: 145  12:43:55  -17.171274     1.3e+00
iter: 146  12:44:03  -17.157543     4.0e+01
iter: 147  12:44:11  -17.170741     7.1e-01
iter: 148  12:44:18  -17.171001     3.8e-02
iter: 149  12:44:26  -17.170573     9.3e-01
iter: 150  12:44:34  -17.170076     1.9e+00
iter: 151  12:44:41  -17.168462     5.4e+00
iter: 152  12:44:48  -17.170263     7.4e-02
iter: 153  12:44:55  -17.169949     1.1e+00
iter: 154  12:45:03  -17.169770     1.0e+00
iter: 155  12:45:10  -17.168067     4.5e+00
iter: 156  12:45:18  -17.167814     4.0e+00
iter: 157  12:45:25  -17.169365     2.2e-01
iter: 158  12:45:33  -17.169459     8.6e-02
iter: 159  12:45:40  -17.169091     7.7e-01
iter: 160  12:45:47  -17.165846     9.3e+00
iter: 161  12:45:54  -17.168357     1.2e+00
iter: 162  12:46:02  -17.168431     1.5e-01
iter: 163  12:46:09  -17.168003     5.2e-01
iter: 164  12:46:17  -17.165790     4.9e+00
iter: 165  12:46:25  -17.166762     5.2e-01
iter: 166  12:46:32  -17.166879     7.2e-02
iter: 167  12:46:40  -17.166730     2.7e-01
iter: 168  12:46:48  -17.164542     6.8e+00
iter: 169  12:46:55  -17.166620     4.5e-01
iter: 170  12:47:03  -17.166771     2.5e-02
iter: 171  12:47:10  -17.166696     2.1e-01
iter: 172  12:47:17  -17.166513     5.8e-01
iter: 173  12:47:25  -17.166085     1.3e+00
iter: 174  12:47:33  -17.166412     8.4e-02
iter: 175  12:47:40  -17.166406     1.5e-02
iter: 176  12:47:48  -17.166163     3.0e-01
iter: 177  12:47:56  -17.165991     5.6e-01
iter: 178  12:48:03  -17.166076     2.6e-01
iter: 179  12:48:11  -17.165920     4.1e-01
iter: 180  12:48:18  -17.165817     5.7e-01
iter: 181  12:48:26  -17.165979     1.2e-01
iter: 182  12:48:33  -17.165980     5.8e-02
iter: 183  12:48:40  -17.165956     7.0e-02
iter: 184  12:48:48  -17.165376     1.7e+00
iter: 185  12:48:55  -17.165934     7.7e-02
iter: 186  12:49:03  -17.165964     5.8e-03
iter: 187  12:49:10  -17.165925     9.0e-02
iter: 188  12:49:17  -17.165878     1.3e-01
iter: 189  12:49:25  -17.165389     1.3e+00
iter: 190  12:49:32  -17.165811     5.3e-03
iter: 191  12:49:40  -17.165797     2.3e-02
iter: 192  12:49:47  -17.165706     1.4e-01
iter: 193  12:49:55  -17.165543     3.7e-01
iter: 194  12:50:01  -17.165507     1.0e-01
iter: 195  12:50:09  -17.165457     2.0e-02
iter: 196  12:50:16  -17.164766     1.1e+00
iter: 197  12:50:24  -17.164823     5.5e-01
iter: 198  12:50:31  -17.164945     2.3e-01
iter: 199  12:50:38  -17.164832     1.3e-01
iter: 200  12:50:46  -17.164160     1.7e+00
iter: 201  12:50:53  -17.163899     1.3e+00
iter: 202  12:51:01  -17.163063     2.0e+00
iter: 203  12:51:09  -17.162431     1.7e+00
iter: 204  12:51:16  -17.151915     1.6e+01
iter: 205  12:51:24  -17.147013     6.6e+00
iter: 206  12:51:32  -17.128690     3.3e+01
iter: 207  12:51:39  -17.125345     1.6e+01
iter: 208  12:51:47  -16.862567     7.7e+02
iter: 209  12:51:54  -17.102793     3.7e+01
iter: 210  12:52:02  -17.123109     2.5e+01
iter: 211  12:52:09  -17.120941     1.3e+01
iter: 212  12:52:16  -17.095313     5.0e+01
iter: 213  12:52:24  -17.098334     2.4e+01
iter: 214  12:52:31  -17.096902     3.0e+01
iter: 215  12:52:38  -16.913603     5.8e+02
iter: 216  12:52:46  -17.110069     3.6e+00
iter: 217  12:52:53  -17.112131     7.1e-01
iter: 218  12:53:01  -17.108920     1.5e+01
iter: 219  12:53:08  -17.053129     1.8e+02
iter: 220  12:53:16  -17.108598     1.2e+01
iter: 221  12:53:23  -17.110816     3.4e+00
iter: 222  12:53:31  -17.105980     1.2e+01
iter: 223  12:53:39  -17.088068     6.0e+01
iter: 224  12:53:46  -17.101575     1.3e+01
iter: 225  12:53:53  -17.105847     1.7e+00
iter: 226  12:54:00  -17.105915     1.6e+00
iter: 227  12:54:07  -17.090402     4.8e+01
iter: 228  12:54:15  -17.105054     5.3e+00
iter: 229  12:54:22  -17.106431     1.2e+00
iter: 230  12:54:30  -17.106356     1.4e+00
iter: 231  12:54:37  -17.100543     2.0e+01
iter: 232  12:54:44  -17.101958     1.5e+01
iter: 233  12:54:51  -17.107135     3.8e-01
iter: 234  12:54:59  -17.107229     1.6e-01
iter: 235  12:55:07  -17.105743     4.3e+00
iter: 236  12:55:14  -17.105040     5.6e+00
iter: 237  12:55:21  -17.089387     5.1e+01
iter: 238  12:55:29  -17.106352     2.9e-01
iter: 239  12:55:37  -17.105716     2.8e+00
iter: 240  12:55:44  -17.103670     8.8e+00
iter: 241  12:55:51  -17.097008     2.8e+01
iter: 242  12:55:59  -17.106307     9.6e-01
iter: 243  12:56:06  -17.106694     7.7e-01
iter: 244  12:56:13  -17.105922     3.9e+00
iter: 245  12:56:21  -17.090240     5.0e+01
iter: 246  12:56:28  -17.106401     2.7e+00
iter: 247  12:56:35  -17.107264     4.9e-01
iter: 248  12:56:43  -17.106421     2.8e+00
iter: 249  12:56:50  -17.104948     6.3e+00
iter: 250  12:56:58  -17.098376     2.4e+01
iter: 251  12:57:06  -17.106444     3.7e-01
iter: 252  12:57:13  -17.106377     9.1e-01
iter: 253  12:57:20  -17.105697     3.0e+00
iter: 254  12:57:27  -17.096130     3.1e+01
iter: 255  12:57:35  -17.105512     2.8e+00
iter: 256  12:57:42  -17.106289     4.9e-01
iter: 257  12:57:49  -17.105165     3.5e+00
iter: 258  12:57:56  -17.104386     5.5e+00
iter: 259  12:58:04  -17.092986     3.8e+01
iter: 260  12:58:11  -17.105822     2.0e-01
iter: 261  12:58:19  -17.105843     4.6e-01
iter: 262  12:58:26  -17.104789     3.8e+00
iter: 263  12:58:34  -17.104461     3.9e+00
iter: 264  12:58:41  -17.094320     3.1e+01
iter: 265  12:58:48  -17.104842     2.9e-01
iter: 266  12:58:56  -17.104716     6.7e-01
iter: 267  12:59:03  -17.103469     3.0e+00
iter: 268  12:59:11  -17.102187     4.3e+00
iter: 269  12:59:18  -17.100561     5.5e+00
iter: 270  12:59:26  -17.102497     2.3e-01
iter: 271  12:59:33  -17.102136     1.4e+00
iter: 272  12:59:41  -17.101870     1.3e+00
iter: 273  12:59:49  -17.086580     4.2e+01
iter: 274  12:59:57  -17.100703     1.1e+00
iter: 275  13:00:05  -17.100995     1.1e-01
iter: 276  13:00:12  -17.099925     1.5e+00
iter: 277  13:00:20  -17.098808     2.5e+00
iter: 278  13:00:27  -17.094535     9.8e+00
iter: 279  13:00:34  -17.097980     8.5e-02
iter: 280  13:00:42  -17.097894     4.7e-01
iter: 281  13:00:49  -17.097180     1.2e+00
iter: 282  13:00:57  -17.095480     3.9e+00
iter: 283  13:01:04  -17.094977     2.5e+00
iter: 284  13:01:12  -17.095924     1.6e-01
iter: 285  13:01:19  -17.095747     3.6e-01
iter: 286  13:01:26  -17.094887     1.2e+00
iter: 287  13:01:33  -17.089200     1.1e+01
iter: 288  13:01:41  -17.092339     5.5e-01
iter: 289  13:01:48  -17.091739     4.4e-01
iter: 290  13:01:50  -17.090479     8.5e-01
iter: 291  13:01:51  -17.079276     2.9e+01
iter: 292  13:01:52  -17.088577     1.1e+00
iter: 293  13:01:53  -17.088875     2.0e-02
iter: 294  13:01:54  -17.087940     1.1e+00
iter: 295  13:01:55  -17.087030     1.9e+00
iter: 296  13:01:56  -17.082838     8.9e+00
iter: 297  13:01:57  -17.084627     2.0e-01
iter: 298  13:01:58  -17.084744     5.7e-02
iter: 299  13:01:59  -17.083683     2.1e+00
iter: 300  13:02:00  -17.083963     7.1e-01
iter: 301  13:02:01  -17.083915     4.4e-01
iter: 302  13:02:02  -17.082484     2.0e+00
iter: 303  13:02:03  -17.081938     1.8e+00
iter: 304  13:02:04  -17.082548     2.5e-01
iter: 305  13:02:05  -17.082382     1.6e-01
iter: 306  13:02:06  -17.081819     4.0e-01
iter: 307  13:02:07  -17.079281     5.4e+00
iter: 308  13:02:08  -17.080913     3.1e-01
iter: 309  13:02:09  -17.080903     3.8e-02
iter: 310  13:02:10  -17.080338     5.1e-01
iter: 311  13:02:11  -17.079785     7.2e-01
iter: 312  13:02:12  -17.073994     1.4e+01
iter: 313  13:02:14  -17.079128     7.5e-02
iter: 314  13:02:14  -17.079186     1.0e-02
iter: 315  13:02:16  -17.079044     1.2e-01
iter: 316  13:02:17  -17.078772     4.6e-01
iter: 317  13:02:17  -17.078666     7.8e-02
iter: 318  13:02:18  -17.078479     7.3e-02
iter: 319  13:02:20  -17.077231     2.8e+00
iter: 320  13:02:20  -17.078297     4.2e-02
iter: 321  13:02:21  -17.078324     3.0e-03
iter: 322  13:02:22  -17.078281     8.1e-02
iter: 323  13:02:23  -17.078150     2.3e-01
iter: 324  13:02:25  -17.077953     2.5e-01
iter: 325  13:02:25  -17.077985     4.2e-02
iter: 326  13:02:26  -17.077964     4.8e-02
iter: 327  13:02:28  -17.077875     7.9e-02
iter: 328  13:02:28  -17.077754     2.1e-01
iter: 329  13:02:29  -17.077816     3.2e-02
iter: 330  13:02:30  -17.077780     2.3e-02
iter: 331  13:02:31  -17.077715     4.0e-02
iter: 332  13:02:32  -17.077218     1.1e+00
iter: 333  13:02:33  -17.077537     4.5e-02

Unoccupied orbitals did not converge after 333 iterations

Converged after 241 iterations.

Dipole moment: (-0.000195, 0.000050, 0.192619) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.653074)
   1 H  ( 0.000000,  0.000000,  0.006577)
   2 H  ( 0.000000,  0.000000,  0.006577)

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

Kinetic:        +11.842852
Potential:      -10.544368
External:        +0.000000
XC:              -6.421703
Entropy (-ST):   +0.000000
Local:           +0.338781
SIC:             +0.000000
--------------------------
Free energy:     -4.784438
Extrapolated:    -4.784438

Spin contamination: 0.977239 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.76224    1.00000    -34.29489    1.00000
    1    -20.43071    1.00000    -20.93339    1.00000
    2    -16.53702    1.00000    -17.23763    1.00000
    3    -13.53538    0.00000    -17.22368    1.00000
    4     -4.11232    0.00000     -4.00415    0.00000
    5     -2.19914    0.00000     -1.91212    0.00000
    6     -1.63113    1.00000     -0.18305    0.00000
    7     -1.06944    0.00000      0.00832    0.00000
    8     -0.81255    0.00000      0.37498    0.00000
    9     -0.37694    0.00000      0.39698    0.00000
   10     -0.28964    0.00000      0.66871    0.00000
   11     -0.16827    0.00000      0.69553    0.00000
   12     -0.08438    0.00000      0.74185    0.00000
   13      0.09147    0.00000      0.77746    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.070     0.070   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 1.146     0.004   0.0% |
 Atomic:                                     0.000     0.000   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.039     0.039   0.0% |
 Hartree integrate/restrict:                 0.047     0.047   0.0% |
 Poisson:                                    0.226     0.015   0.0% |
  Communicate from 1D:                       0.042     0.042   0.0% |
  Communicate from 2D:                       0.030     0.030   0.0% |
  Communicate to 1D:                         0.033     0.033   0.0% |
  Communicate to 2D:                         0.035     0.035   0.0% |
  FFT 1D:                                    0.021     0.021   0.0% |
  FFT 2D:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 0.820     0.820   0.0% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                9329.173    15.464   0.2% |
 Apply hamiltonian:                          0.137     0.137   0.0% |
 Direct Minimisation step:                9311.330   423.309   4.5% |-|
  Get Search Direction:                   3882.116  3882.116  41.6% |----------------|
  Gradient unoccupied orbitals:            292.403    67.621   0.7% |
   Apply hamiltonian:                      189.921   189.921   2.0% ||
   Orthonormalize:                          34.860     0.123   0.0% |
    calc_s_matrix:                           5.591     5.591   0.1% |
    inverse-cholesky:                       17.439    17.439   0.2% |
    projections:                             0.044     0.044   0.0% |
    rotate_psi_s:                           11.663    11.663   0.1% |
  Inner loop:                             4684.242   102.097   1.1% |
   Energy and gradients:                  1061.237     9.092   0.1% |
    Unitary gradients:                      97.991    97.991   1.0% |
    e/g grid calculations:                 954.154     8.703   0.1% |
     Apply hamiltonian:                    945.451   945.451  10.1% |---|
   Unitary matrix:                           0.683     0.683   0.0% |
   Update Kohn-Sham energy:               3520.224     0.059   0.0% |
    Density:                               283.144     0.044   0.0% |
     Atomic density matrices:               36.577    36.577   0.4% |
     Mix:                                  217.680   217.680   2.3% ||
     Multipole moments:                     10.004    10.004   0.1% |
     Pseudo density:                        18.839    18.816   0.2% |
      Symmetrize density:                    0.022     0.022   0.0% |
    Hamiltonian:                          3237.022     2.976   0.0% |
     Atomic:                                 0.286     0.281   0.0% |
      XC Correction:                         0.004     0.004   0.0% |
     Calculate atomic Hamiltonians:          0.459     0.459   0.0% |
     Communicate:                          118.490   118.490   1.3% ||
     Hartree integrate/restrict:           111.869   111.869   1.2% |
     New Kinetic Energy:                   305.803   305.803   3.3% ||
     Poisson:                              478.802    31.269   0.3% |
      Communicate from 1D:                  81.873    81.873   0.9% |
      Communicate from 2D:                  81.522    81.522   0.9% |
      Communicate to 1D:                    61.957    61.957   0.7% |
      Communicate to 2D:                    84.566    84.566   0.9% |
      FFT 1D:                               41.806    41.806   0.4% |
      FFT 2D:                               95.809    95.809   1.0% |
     XC 3D grid:                          2209.368  2209.368  23.7% |--------|
     vbar:                                   8.969     8.969   0.1% |
  Orthonormalize:                           29.261     0.119   0.0% |
   calc_s_matrix:                            4.207     4.207   0.0% |
   inverse-cholesky:                        16.844    16.844   0.2% |
   projections:                              0.035     0.035   0.0% |
   rotate_psi_s:                             8.055     8.055   0.1% |
 Inner loop:                                 2.199     0.139   0.0% |
  Energy and gradients:                      0.170     0.010   0.0% |
   Unitary gradients:                        0.016     0.016   0.0% |
   e/g grid calculations:                    0.144     0.007   0.0% |
    Apply hamiltonian:                       0.137     0.137   0.0% |
  Unitary matrix:                            0.000     0.000   0.0% |
  Update Kohn-Sham energy:                   1.891     0.000   0.0% |
   Density:                                  0.160     0.000   0.0% |
    Atomic density matrices:                 0.012     0.012   0.0% |
    Mix:                                     0.121     0.121   0.0% |
    Multipole moments:                       0.000     0.000   0.0% |
    Pseudo density:                          0.027     0.027   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                              1.730     0.003   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:                             0.056     0.056   0.0% |
    Hartree integrate/restrict:              0.045     0.045   0.0% |
    New Kinetic Energy:                      0.039     0.039   0.0% |
    Poisson:                                 0.224     0.010   0.0% |
     Communicate from 1D:                    0.037     0.037   0.0% |
     Communicate from 2D:                    0.036     0.036   0.0% |
     Communicate to 1D:                      0.033     0.033   0.0% |
     Communicate to 2D:                      0.035     0.035   0.0% |
     FFT 1D:                                 0.022     0.022   0.0% |
     FFT 2D:                                 0.050     0.050   0.0% |
    XC 3D grid:                              1.353     1.353   0.0% |
    vbar:                                    0.011     0.011   0.0% |
 Orthonormalize:                             0.043     0.000   0.0% |
  Orthonormalize:                            0.043     0.000   0.0% |
   calc_s_matrix:                            0.009     0.009   0.0% |
   inverse-cholesky:                         0.007     0.007   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.027     0.027   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                       4.920     4.920   0.1% |
-------------------------------------------------------------------
Total:                                              9335.310 100.0%

Memory usage: 1.07 GiB
Date: Mon Aug 21 13:02:38 2023
