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

User:   aes38@compute-55
Date:   Wed Aug 16 15:50:30 2023
Arch:   x86_64
Pid:    472951
CWD:    /users/home/aes38/Rydberg/new/water/complex/fd/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: 8
OpenMP: False
OMP_NUM_THREADS: 1

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

Initialize ...

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

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

Reference energy: -2065.832626  # eV

Spin-polarized calculation.
Magnetic moment: 0.000000

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

Symmetries present (total): 1

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

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

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

Occupation numbers: # Uniform distribution of occupation numbers 

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 440.14 MiB
  Calculator: 302.98 MiB
    Density: 84.62 MiB
      Arrays: 84.25 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 62.63 MiB
      Arrays: 62.60 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 155.73 MiB
      Arrays psit_nG: 132.11 MiB
      Eigensolver: 23.59 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 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: 1358.06 MiB
  Calculator: 302.98 MiB
    Density: 84.62 MiB
      Arrays: 84.25 MiB
      Localized functions: 0.36 MiB
      Mixer: 0.00 MiB
    Hamiltonian: 62.63 MiB
      Arrays: 62.60 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 155.73 MiB
      Arrays psit_nG: 132.11 MiB
      Eigensolver: 23.59 MiB
      Projections: 0.00 MiB
      Projectors: 0.03 MiB

Total number of cores used: 8
Domain decomposition: 2 x 2 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 15:59:53    -3.554867  +0.68  -4.68c   -2.0000
iter:   2 16:04:09    -4.054822  -0.10  -3.41    -2.0000
iter:   3 16:08:14    -4.153035  -0.52  -4.25c   -2.0000
iter:   4 16:13:34    -4.304110  +0.00  -4.40c   -2.0000
iter:   5 16:17:57    -4.439557  +0.41  -4.58c   -2.0000
iter:   6 16:22:57    -4.544595  +0.97  -3.84    -2.0000
iter:   7 16:27:58    -4.689939  +1.34  -4.59c   -2.0000
iter:   8 16:33:48    -4.303441  +2.30  -3.89    -2.0000
iter:   9 16:38:47    -4.868724  +0.16  -5.03c   -2.0000
iter:  10 16:43:24    -4.870023  +0.67  -3.92    -2.0000
iter:  11 16:48:17    -4.890252  -0.41  -4.72c   -2.0000
iter:  12 16:53:08    -4.896719  -0.58  -4.34c   -2.0000
iter:  13 16:57:41    -4.897341  +0.13  -4.26c   -2.0000
iter:  14 17:02:15    -4.840208  +1.37  -4.60c   -2.0000
iter:  15 17:07:27    -4.904762  -1.43  -4.91c   -2.0000
iter:  16 17:10:30    -4.905105  -1.44  -5.09c   -2.0000
iter:  17 17:14:46    -4.905353c -1.17  -3.96    -2.0000
iter:  18 17:18:46    -4.903542c -0.10  -4.46c   -2.0000
iter:  19 17:23:18    -4.905437c -0.80  -4.95c   -2.0000
iter:  20 17:27:11    -4.905923c -1.95  -5.14c   -2.0000
iter:  21 17:31:13    -4.905977c -1.89  -4.44c   -2.0000
iter:  22 17:35:13    -4.905705c -0.90  -4.52c   -2.0000
iter:  23 17:38:56    -4.906028c -1.93  -4.73c   -2.0000
iter:  24 17:42:25    -4.906072c -2.22  -4.20c   -2.0000
iter:  25 17:46:42    -4.906079c -1.74  -4.82c   -2.0000
iter:  26 17:50:12    -4.905992c -1.21  -5.20c   -2.0000
iter:  27 17:55:18    -4.900052  +0.30  -4.66c   -2.0000
iter:  28 18:00:55    -4.905660  -1.10  -4.93c   -2.0000
iter:  29 18:06:01    -4.902142  -0.12  -4.86c   -2.0000
iter:  30 18:34:22    -4.570275  +1.74  -1.80    -2.0000
iter:  31 18:42:43    -4.891872  -0.60  -3.64    -2.0000
iter:  32 18:50:23    -4.282870  +2.17  -4.87c   -2.0000
iter:  33 18:56:54    -4.668025  +1.70  -3.59    -2.0000
iter:  34 19:05:53    -4.839236  +1.18  -4.50c   -2.0000
iter:  35 19:31:35    -4.834951  +1.50  -1.96    -2.0000
iter:  36 19:34:31    -4.903362  +1.12  -2.44    -2.0000
iter:  37 19:37:28    -4.913213  +0.93  -2.53    -2.0000
iter:  38 19:40:25    -4.908857  +0.85  -2.61    -2.0000
iter:  39 19:43:23    -4.899165  +0.78  -2.75    -2.0000
iter:  40 19:46:20    -4.928012  +0.87  -2.83    -2.0000
iter:  41 19:49:18    -4.920978  +0.84  -2.71    -2.0000
iter:  42 19:52:17    -4.934208  +0.75  -2.60    -2.0000
iter:  43 19:55:15    -4.913619  +0.68  -2.50    -2.0000
iter:  44 19:58:11    -4.888138  +1.55  -2.46    -2.0000
iter:  45 20:15:09    -4.598536  +2.33  -0.87    -2.0000
iter:  46 20:18:08    -2.551393  +3.07  -0.93    -2.0000
iter:  47 20:22:02    -6.079203  +1.98  -4.05c   -2.0000
iter:  48 20:24:51    37.499028  +4.13  -2.73    -2.0000
iter:  49 20:27:48    -5.002378  +1.08  -4.56c   -2.0000
iter:  50 20:29:38    -5.035761  +1.47  -4.55c   -2.0000
iter:  51 20:31:44    -5.054300  +1.76  -4.27c   -2.0000
iter:  52 20:34:34    -5.049695  +1.05  -1.83    -2.0000
iter:  53 20:37:50     6.504431  +3.63  -4.91c   -2.0000
iter:  54 20:39:40    12.898992  +3.82  -4.26c   -2.0000
iter:  55 20:42:02     4.064467  +3.53  -5.14c   -2.0000
iter:  56 20:44:50    -3.910395  +1.08  -2.18    -2.0000
iter:  57 20:49:02    -4.643582  +0.47  -4.47c   -2.0000
iter:  58 20:51:33    -4.658143  +1.70  -3.30    -2.0000
iter:  59 20:53:22    -4.789866  +1.12  -3.91    -2.0000
iter:  60 20:55:44    -4.807575  +1.13  -4.03c   -2.0000
iter:  61 20:58:04    -4.805789  +1.20  -4.18c   -2.0000
iter:  62 21:01:34    -4.824134  -0.44  -1.78    -2.0000
iter:  63 21:05:00    -4.852121  +0.98  -3.20    -2.0000
iter:  64 21:06:49    -4.878989  +0.39  -3.97    -2.0000
iter:  65 21:08:39    -4.873568  +0.53  -3.61    -2.0000
iter:  66 21:10:42    -4.891811  +0.13  -4.13c   -2.0000
iter:  67 21:12:48    -4.896640  -0.25  -4.62c   -2.0000
iter:  68 21:14:54    -4.898383  -0.21  -3.71    -2.0000
iter:  69 21:17:42    -4.847339  -0.64  -3.27    -2.0000
iter:  70 21:20:25    -4.884647  +0.82  -3.83    -2.0000
iter:  71 21:22:13    -4.902621  -0.59  -4.21c   -2.0000
iter:  72 21:23:37    -4.903367  -0.84  -2.78    -2.0000
iter:  73 21:25:15    -4.898506  +0.34  -4.57c   -2.0000
iter:  74 21:26:39    -4.900621  +0.15  -2.95    -2.0000
iter:  75 21:28:30    -4.896617  +0.50  -3.95    -2.0000
iter:  76 21:30:06    -4.905043  -1.18  -4.08c   -2.0000
iter:  77 21:31:27    -4.905135  -1.26  -3.00    -2.0000
iter:  78 21:33:05    -4.905365c -1.13  -4.42c   -2.0000
iter:  79 21:34:42    -4.902801c +0.01  -4.21c   -2.0000
iter:  80 21:36:06    -4.905766c -1.38  -3.01    -2.0000
iter:  81 21:37:43    -4.905929c -2.26  -4.52c   -2.0000
iter:  82 21:38:51    -4.905872c -1.42  -3.31    -2.0000
iter:  83 21:40:13    -4.905560c -0.79  -4.06c   -2.0000
iter:  84 21:41:37    -4.905981c -1.80  -4.38c   -2.0000
iter:  85 21:42:47    -4.906031c -2.95  -3.85    -2.0000
iter:  86 21:44:10    -4.906026c -2.36  -3.82    -2.0000
iter:  87 21:45:34    -4.906031c -2.27  -3.07    -2.0000
iter:  88 21:46:56    -4.906004c -1.80  -2.93    -2.0000
iter:  89 21:48:20    -4.906046c -2.49  -2.92    -2.0000
iter:  90 21:49:15    -4.906048c -2.45  -4.09c   -2.0000
iter:  91 21:50:25    -4.906029c -1.90  -3.88    -2.0000
iter:  92 21:51:48    -4.905829c -1.09  -3.95    -2.0000
iter:  93 21:52:45    -4.906056c -2.36  -3.96    -2.0000
iter:  94 21:53:39    -4.906069c -3.87  -4.55c   -2.0000
iter:  95 21:54:34    -4.906068c -2.85  -4.22c   -2.0000
iter:  96 21:55:30    -4.906068c -2.62  -4.04c   -2.0000
iter:  97 21:57:05    -4.905833c -1.05  -4.02c   -2.0000
iter:  98 21:58:27    -4.905923c -1.25  -3.17    -2.0000
iter:  99 22:00:04    -4.905949c -1.34  -3.87    -2.0000
iter: 100 22:01:13    -4.906069c -2.31  -4.14c   -2.0000
iter: 101 22:02:36    -4.906084c -4.38  -3.38    -2.0000
iter: 102 22:03:19    -4.906084c -3.64  -4.82c   -2.0000
iter: 103 22:04:14    -4.906072c -2.32  -4.12c   -2.0000
iter: 104 22:05:23    -4.906069c -2.22  -4.03c   -2.0000
iter: 105 22:06:19    -4.906086c -3.58  -4.05c   -2.0000
iter: 106 22:07:30    -4.906087c -3.81  -3.82    -2.0000
iter: 107 22:08:27    -4.906085c -2.96  -4.30c   -2.0000
iter: 108 22:09:21    -4.906086c -3.02  -4.25c   -2.0000
iter: 109 22:10:31    -4.906075c -2.33  -3.53    -2.0000
iter: 110 22:11:40    -4.906088c -4.31  -3.80    -2.0000
iter: 111 22:12:22    -4.906088c -5.28  -5.74c   -2.0000
iter: 112 22:13:04    -4.906088c -4.23  -4.94c   -2.0000
iter: 113 22:13:58    -4.906088c -3.83  -4.12c   -2.0000
iter: 114 22:14:40    -4.906089c -5.08  -5.20c   -2.0000
iter: 115 22:15:50    -4.906089c -4.77  -3.91    -2.0000
iter: 116 22:16:45    -4.906089c -4.51  -4.30c   -2.0000
iter: 117 22:17:27    -4.906089c -4.89  -5.31c   -2.0000
iter: 118 22:18:39    -4.906089c -5.08  -4.01c   -2.0000
iter: 119 22:19:21    -4.906089c -5.01  -5.40c   -2.0000
iter: 120 22:20:02    -4.906089c -5.28  -5.17c   -2.0000
iter: 121 22:20:43    -4.906089c -5.38  -5.45c   -2.0000
iter: 122 22:21:25    -4.906089c -5.91  -5.67c   -2.0000
iter: 123 22:22:07    -4.906089c -5.08  -5.37c   -2.0000
iter: 124 22:22:49    -4.906089c -4.96  -5.34c   -2.0000
iter: 125 22:23:30    -4.906089c -5.76  -6.08c   -2.0000
iter: 126 22:24:14    -4.906089c -5.92  -5.60c   -2.0000
iter: 127 22:24:55    -4.906089c -5.63  -5.60c   -2.0000
iter: 128 22:25:37    -4.906089c -5.15  -5.17c   -2.0000
iter: 129 22:26:19    -4.906089c -6.00  -5.44c   -2.0000
iter: 130 22:27:01    -4.906089c -4.89  -5.09c   -2.0000
iter: 131 22:27:42    -4.906089c -4.57  -4.87c   -2.0000
iter: 132 22:28:52    -4.906088c -4.04  -3.56    -2.0000
iter: 133 22:30:03    -4.906089c -4.40  -3.90    -2.0000
iter: 134 22:30:59    -4.906086c -3.08  -4.28c   -2.0000
iter: 135 22:31:55    -4.906089c -5.08  -4.42c   -2.0000
iter: 136 22:32:36    -4.906089c -4.93  -4.87c   -2.0000
iter: 137 22:33:47    -4.906088c -3.73  -3.54    -2.0000
iter: 138 22:34:57    -4.906088c -4.11  -3.80    -2.0000
iter: 139 22:36:23    -4.906084c -2.79  -3.53    -2.0000
iter: 140 22:37:19    -4.906089c -4.59  -4.02c   -2.0000
iter: 141 22:38:29    -4.906088c -4.23  -3.92    -2.0000
iter: 142 22:39:39    -4.906089c -4.80  -4.14c   -2.0000
iter: 143 22:40:34    -4.906089c -4.69  -4.54c   -2.0000
iter: 144 22:41:16    -4.906089c -5.51  -5.80c   -2.0000
iter: 145 22:41:59    -4.906089c -5.19  -5.66c   -2.0000
iter: 146 22:42:57    -4.906089c -5.15  -4.02c   -2.0000
iter: 147 22:44:06    -4.906089c -5.24  -3.73    -2.0000
iter: 148 22:44:50    -4.906089c -4.43  -5.61c   -2.0000
iter: 149 22:45:33    -4.906089c -6.20  -6.00c   -2.0000
iter: 150 22:46:16    -4.906089c -7.19  -6.34c   -2.0000
iter: 151 22:46:58    -4.906089c -5.79  -5.55c   -2.0000
iter: 152 22:47:40    -4.906089c -5.43  -5.59c   -2.0000
iter: 153 22:48:23    -4.906089c -5.14  -5.00c   -2.0000
iter: 154 22:49:33    -4.906088c -4.48  -3.76    -2.0000
iter: 155 22:50:44    -4.906088c -3.63  -3.88    -2.0000
iter: 156 22:51:41    -4.906084c -2.74  -4.15c   -2.0000
iter: 157 22:52:50    -4.906089c -5.84  -3.82    -2.0000
iter: 158 22:53:32    -4.906089c -5.95  -5.46c   -2.0000
iter: 159 22:54:42    -4.906088c -4.31  -3.88    -2.0000
iter: 160 22:55:24    -4.906089c -5.04  -4.64c   -2.0000
iter: 161 22:56:32    -4.906078c -2.77  -3.08    -2.0000
iter: 162 22:57:41    -4.906087c -3.44  -3.16    -2.0000
iter: 163 22:59:03    -4.906075c -2.32  -3.29    -2.0000
iter: 164 23:00:25    -4.906089c -4.86  -4.11c   -2.0000
iter: 165 23:01:06    -4.906089c -6.13  -5.64c   -2.0000
iter: 166 23:01:48    -4.906089c -5.47  -5.61c   -2.0000
iter: 167 23:02:30    -4.906089c -5.26  -5.32c   -2.0000
iter: 168 23:03:39    -4.906089c -5.07  -4.07c   -2.0000
iter: 169 23:04:35    -4.906089c -4.10  -4.07c   -2.0000
iter: 170 23:05:44    -4.906089c -4.38  -3.76    -2.0000
iter: 171 23:06:26    -4.906089c -5.67  -5.90c   -2.0000
iter: 172 23:07:07    -4.906089c -4.94  -5.26c   -2.0000
iter: 173 23:08:16    -4.906088c -3.83  -3.90    -2.0000
iter: 174 23:09:11    -4.906089c -5.02  -4.04c   -2.0000
iter: 175 23:10:20    -4.906089c -4.75  -3.81    -2.0000
iter: 176 23:11:03    -4.906089c -5.87  -5.73c   -2.0000
iter: 177 23:11:45    -4.906089c -5.08  -5.36c   -2.0000
iter: 178 23:12:42    -4.906089c -4.79  -4.07c   -2.0000
iter: 179 23:13:50    -4.906089c -5.43  -3.76    -2.0000
iter: 180 23:14:31    -4.906089c -4.22  -5.63c   -2.0000
iter: 181 23:15:12    -4.906089c -6.03  -6.04c   -2.0000
iter: 182 23:15:54    -4.906089c -6.96  -6.00c   -2.0000
iter: 183 23:16:35    -4.906089c -5.14  -5.02c   -2.0000
iter: 184 23:17:44    -4.906088c -4.20  -3.94    -2.0000
iter: 185 23:18:52    -4.906089c -4.50  -4.10c   -2.0000
iter: 186 23:20:00    -4.906086c -3.04  -3.96    -2.0000
iter: 187 23:20:55    -4.906089c -5.13  -3.98    -2.0000
iter: 188 23:22:04    -4.906089c -4.91  -3.75    -2.0000
iter: 189 23:22:44    -4.906089c -4.36  -5.07c   -2.0000
iter: 190 23:23:53    -4.906088c -4.45  -4.12c   -2.0000
iter: 191 23:25:02    -4.906088c -4.18  -3.95    -2.0000
iter: 192 23:25:56    -4.906084c -2.80  -3.95    -2.0000
iter: 193 23:27:05    -4.906089c -5.63  -3.72    -2.0000
iter: 194 23:28:00    -4.906089c -5.06  -4.54c   -2.0000
iter: 195 23:28:40    -4.906089c -5.14  -5.39c   -2.0000
iter: 196 23:29:49    -4.906089c -4.73  -4.19c   -2.0000
iter: 197 23:30:29    -4.906089c -4.63  -4.98c   -2.0000
iter: 198 23:31:37    -4.906086c -3.52  -3.75    -2.0000
iter: 199 23:32:45    -4.906089c -4.50  -3.76    -2.0000
iter: 200 23:33:40    -4.906085c -2.93  -4.25c   -2.0000
iter: 201 23:34:48    -4.906089c -5.27  -3.95    -2.0000
iter: 202 23:35:29    -4.906089c -5.21  -5.22c   -2.0000
iter: 203 23:36:39    -4.906088c -4.71  -4.44c   -2.0000
iter: 204 23:37:49    -4.906089c -4.87  -3.77    -2.0000
iter: 205 23:38:44    -4.906087c -3.34  -4.28c   -2.0000
iter: 206 23:39:41    -4.906089c -4.91  -4.39c   -2.0000
iter: 207 23:41:06    -4.906085c -2.87  -3.42    -2.0000
iter: 208 23:42:02    -4.906089c -4.16  -4.13c   -2.0000
iter: 209 23:42:58    -4.906088c -4.16  -4.05c   -2.0000
iter: 210 23:44:08    -4.906089c -4.47  -3.89    -2.0000
iter: 211 23:45:45    -4.905968c -1.42  -4.33c   -2.0000
iter: 212 23:47:22    -4.906089c -5.37  -4.32c   -2.0000
iter: 213 23:48:03    -4.906089c -6.19  -6.11c   -2.0000
iter: 214 23:48:46    -4.906089c -5.57  -5.65c   -2.0000
iter: 215 23:49:27    -4.906089c -5.41  -5.63c   -2.0000
iter: 216 23:50:23    -4.906089c -4.24  -4.37c   -2.0000
iter: 217 23:51:04    -4.906089c -5.59  -5.39c   -2.0000
iter: 218 23:52:15    -4.906089c -4.66  -3.94    -2.0000
iter: 219 23:52:57    -4.906089c -6.30  -5.25c   -2.0000
iter: 220 23:53:54    -4.906089c -4.44  -4.16c   -2.0000
iter: 221 23:54:35    -4.906089c -4.84  -5.08c   -2.0000
iter: 222 23:55:46    -4.906088c -4.00  -3.73    -2.0000
iter: 223 23:56:43    -4.906089c -4.26  -4.04c   -2.0000
iter: 224 23:57:53    -4.906088c -3.52  -3.84    -2.0000
iter: 225 23:58:49    -4.906089c -5.51  -4.03c   -2.0000
iter: 226 23:59:58    -4.906089c -4.47  -3.86    -2.0000
iter: 227 00:00:40    -4.906089c -5.58  -5.15c   -2.0000
iter: 228 00:01:36    -4.906088c -4.21  -4.23c   -2.0000
iter: 229 00:02:32    -4.906089c -4.38  -4.01c   -2.0000
iter: 230 00:03:43    -4.906088c -3.87  -3.90    -2.0000
iter: 231 00:04:38    -4.906089c -4.43  -4.61c   -2.0000
iter: 232 00:05:35    -4.906089c -4.74  -4.35c   -2.0000
iter: 233 00:06:45    -4.906089c -5.03  -4.15c   -2.0000
iter: 234 00:07:41    -4.906088c -4.16  -4.40c   -2.0000
iter: 235 00:08:38    -4.906089c -4.27  -4.10c   -2.0000
iter: 236 00:09:49    -4.906088c -3.90  -3.96    -2.0000
iter: 237 00:10:58    -4.906089c -4.79  -4.05c   -2.0000
iter: 238 00:12:22    -4.906088c -3.61  -3.70    -2.0000
iter: 239 00:13:46    -4.906089c -4.23  -4.02c   -2.0000
iter: 240 00:14:42    -4.906088c -3.63  -4.13c   -2.0000
iter: 241 00:15:23    -4.906089c -5.03  -5.78c   -2.0000
iter: 242 00:16:33    -4.906089c -5.18  -3.81    -2.0000
iter: 243 00:17:16    -4.906089c -5.23  -5.43c   -2.0000
iter: 244 00:18:12    -4.906089c -4.99  -4.96c   -2.0000
iter: 245 00:18:52    -4.906089c -4.52  -5.58c   -2.0000
iter: 246 00:19:34    -4.906089c -7.49c -6.02c   -2.0000

Occupied states converged after 431 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  00:19:52  -14.964077     9.8e+00
iter:   2  00:20:12  -15.047530     4.9e+01
iter:   3  00:20:33  -15.110178     1.5e+01
iter:   4  00:20:54  -15.151767     7.5e+00
iter:   5  00:21:16  -15.206174     5.7e+00
iter:   6  00:21:38  -15.251044     3.1e+00
iter:   7  00:21:59  -15.282744     1.1e+01
iter:   8  00:22:21  -15.302909     8.9e+00
iter:   9  00:22:43  -15.277497     1.1e+02
iter:  10  00:23:04  -15.280305     9.9e+01
iter:  11  00:23:27  -15.283830     8.9e+01
iter:  12  00:23:50  -15.273595     1.0e+02
iter:  13  00:24:11  -15.296261     1.5e+01
iter:  14  00:24:34  -15.285272     2.0e+01
iter:  15  00:24:57  -15.296678     6.8e+00
iter:  16  00:25:18  -15.299820     1.4e+01
iter:  17  00:25:41  -15.307059     3.6e+01
iter:  18  00:26:04  -15.312618     6.2e+01
iter:  19  00:26:26  -15.330119     1.4e+01
iter:  20  00:26:47  -15.336539     3.4e+00
iter:  21  00:27:09  -15.337664     1.1e+00
iter:  22  00:27:30  -15.336448     2.1e+00
iter:  23  00:27:52  -15.336387     1.2e+00
iter:  24  00:28:15  -15.335920     8.4e-01
iter:  25  00:28:37  -15.333860     1.3e+00
iter:  26  00:28:59  -15.323443     2.7e+01
iter:  27  00:29:20  -15.329775     3.8e+00
iter:  28  00:29:41  -15.332454     3.2e-01
iter:  29  00:30:04  -15.331007     5.0e+00
iter:  30  00:30:25  -15.302642     7.3e+01
iter:  31  00:30:47  -15.322037     1.2e+01
iter:  32  00:31:09  -15.325021     5.0e+00
iter:  33  00:31:31  -15.323714     7.1e+00
iter:  34  00:31:52  -15.324069     1.1e+01
iter:  35  00:32:13  -15.185660     3.5e+02
iter:  36  00:32:35  -15.324172     1.1e+01
iter:  37  00:32:56  -15.328920     4.2e-01
iter:  38  00:33:17  -15.328693     1.2e+00
iter:  39  00:33:38  -15.328189     7.0e-01
iter:  40  00:34:00  -15.309035     4.5e+01
iter:  41  00:34:21  -15.325296     2.4e+00
iter:  42  00:34:43  -15.325637     2.3e+00
iter:  43  00:35:04  -15.325641     2.9e+00
iter:  44  00:35:27  -15.322486     1.1e+01
iter:  45  00:35:48  -15.326081     1.8e+00
iter:  46  00:36:10  -15.326599     1.5e-01
iter:  47  00:36:32  -15.326128     6.5e-01
iter:  48  00:36:54  -15.323928     5.5e+00
iter:  49  00:37:15  -15.325841     8.4e-02
iter:  50  00:37:37  -15.326019     3.5e-02
iter:  51  00:37:59  -15.326219     8.3e-02
iter:  52  00:38:20  -15.326246     4.3e-02
iter:  53  00:38:41  -15.326079     8.0e-02
iter:  54  00:39:02  -15.324529     3.1e+00
iter:  55  00:39:24  -15.325641     4.3e-02
iter:  56  00:39:44  -15.325720     3.6e-03
iter:  57  00:40:06  -15.325721     2.6e-01
iter:  58  00:40:28  -15.323794     5.4e+00
iter:  59  00:40:50  -15.325836     1.8e-01
iter:  60  00:41:12  -15.325918     2.1e-02
iter:  61  00:41:33  -15.325974     8.7e-02
iter:  62  00:41:55  -15.325991     1.4e-01
iter:  63  00:42:15  -15.325873     5.9e-01
iter:  64  00:42:36  -15.326065     1.4e-02
iter:  65  00:42:57  -15.326060     2.8e-03
iter:  66  00:43:19  -15.325992     2.7e-02
iter:  67  00:43:41  -15.325907     1.3e-01
iter:  68  00:44:01  -15.325862     3.4e-02
iter:  69  00:44:21  -15.325873     1.4e-02
iter:  70  00:44:42  -15.325898     9.2e-03
iter:  71  00:45:03  -15.325862     1.3e-01
iter:  72  00:45:25  -15.325912     1.7e-02
iter:  73  00:45:46  -15.325901     3.6e-02
iter:  74  00:46:08  -15.325501     9.0e-01
iter:  75  00:46:30  -15.325661     2.0e-01
iter:  76  00:46:52  -15.325323     6.8e-01
iter:  77  00:47:14  -15.323271     2.9e+00
iter:  78  00:47:36  -15.319842     7.4e+00
iter:  79  00:47:57  -15.318007     8.5e+00
iter:  80  00:48:19  -15.317361     1.0e+01
iter:  81  00:48:41  -15.317617     1.6e+01
iter:  82  00:49:03  -15.323237     3.3e+00
iter:  83  00:49:24  -15.324767     1.2e+00
iter:  84  00:49:46  -15.324771     2.1e+00
iter:  85  00:50:07  -15.320651     1.0e+01
iter:  86  00:50:28  -15.322418     5.1e+00
iter:  87  00:50:50  -15.323960     2.0e+00
iter:  88  00:51:11  -15.324792     9.1e-01
iter:  89  00:51:32  -15.324199     3.9e+00
iter:  90  00:51:54  -15.275229     1.3e+02
iter:  91  00:52:15  -15.323578     5.0e+00
iter:  92  00:52:36  -15.325496     8.4e-01
iter:  93  00:52:58  -15.322990     7.4e+00
iter:  94  00:53:21  -15.308458     4.3e+01
iter:  95  00:53:42  -15.322402     5.8e+00
iter:  96  00:54:04  -15.324394     1.4e+00
iter:  97  00:54:25  -15.324201     2.7e+00
iter:  98  00:54:46  -15.325367     4.8e-01
iter:  99  00:55:09  -15.288693     9.1e+01
iter: 100  00:55:30  -15.324498     2.7e+00
iter: 101  00:55:51  -15.325464     3.0e-01
iter: 102  00:56:12  -15.324592     2.2e+00
iter: 103  00:56:33  -15.322652     6.7e+00
iter: 104  00:56:55  -15.324605     1.1e+00
iter: 105  00:57:17  -15.324919     1.2e-01
iter: 106  00:57:39  -15.324791     2.1e-01
iter: 107  00:58:00  -15.312427     3.1e+01
iter: 108  00:58:21  -15.323862     2.5e+00
iter: 109  00:58:43  -15.324905     4.8e-03
iter: 110  00:59:04  -15.324581     7.6e-01
iter: 111  00:59:25  -15.324361     1.1e+00
iter: 112  00:59:47  -15.322999     4.2e+00
iter: 113  01:00:08  -15.324578     7.2e-02
iter: 114  01:00:29  -15.324378     4.7e-01
iter: 115  01:00:50  -15.323940     1.2e+00
iter: 116  01:01:10  -15.321938     5.8e+00
iter: 117  01:01:32  -15.322890     3.1e+00
iter: 118  01:01:53  -15.324009     4.1e-01
iter: 119  01:02:14  -15.324183     7.1e-02
iter: 120  01:02:35  -15.324036     3.6e-01
iter: 121  01:02:56  -15.323752     7.9e-01
iter: 122  01:03:15  -15.323884     1.6e-01
iter: 123  01:03:37  -15.323909     2.4e-02
iter: 124  01:04:00  -15.323726     6.7e-02
iter: 125  01:04:21  -15.323338     8.6e-01
iter: 126  01:04:43  -15.323421     5.1e-01
iter: 127  01:05:04  -15.323417     2.1e-01
iter: 128  01:05:26  -15.323058     9.4e-01
iter: 129  01:05:47  -15.323190     3.1e-01
iter: 130  01:06:07  -15.322993     4.1e-01
iter: 131  01:06:28  -15.322875     9.6e-02
iter: 132  01:06:50  -15.322275     8.9e-01
iter: 133  01:07:11  -15.321369     2.0e+00
iter: 134  01:07:33  -15.321947     3.3e-01
iter: 135  01:07:55  -15.321507     1.2e+00
iter: 136  01:08:16  -15.321823     3.2e-01
iter: 137  01:08:38  -15.321584     9.2e-01
iter: 138  01:08:58  -15.320530     3.4e+00
iter: 139  01:09:20  -15.321443     8.8e-01
iter: 140  01:09:42  -15.321344     5.9e-01
iter: 141  01:10:04  -15.320944     1.2e+00
iter: 142  01:10:25  -15.321402     1.8e-01
iter: 143  01:10:46  -15.321508     2.2e-02
iter: 144  01:11:08  -15.321428     2.5e-01
iter: 145  01:11:29  -15.314735     2.0e+01
iter: 146  01:11:50  -15.320989     1.3e+00
iter: 147  01:12:12  -15.321314     2.4e-01
iter: 148  01:12:33  -15.320951     9.8e-01
iter: 149  01:12:55  -15.321047     4.4e-01
iter: 150  01:13:16  -15.317777     8.5e+00
iter: 151  01:13:37  -15.320956     3.1e-01
iter: 152  01:13:59  -15.321085     2.8e-02
iter: 153  01:14:21  -15.320943     4.3e-01
iter: 154  01:14:42  -15.320864     6.4e-01
iter: 155  01:15:03  -15.312860     2.5e+01
iter: 156  01:15:24  -15.321009     2.6e-01
iter: 157  01:15:45  -15.321098     2.8e-02
iter: 158  01:16:06  -15.320805     9.4e-01
iter: 159  01:16:28  -15.320993     4.0e-01
iter: 160  01:16:49  -15.320033     3.3e+00
iter: 161  01:17:10  -15.321163     3.1e-02
iter: 162  01:17:31  -15.321138     2.2e-01
iter: 163  01:17:53  -15.321034     7.4e-01
iter: 164  01:18:14  -15.320838     1.7e+00
iter: 165  01:18:36  -15.314930     2.0e+01
iter: 166  01:18:57  -15.321458     1.8e-01
iter: 167  01:19:18  -15.321517     2.4e-02
iter: 168  01:19:39  -15.321492     1.5e-01
iter: 169  01:20:00  -15.321519     1.3e-01
iter: 170  01:20:22  -15.319459     6.0e+00
iter: 171  01:20:43  -15.321616     9.7e-02
iter: 172  01:21:04  -15.321673     6.8e-03
iter: 173  01:21:25  -15.321717     6.0e-02
iter: 174  01:21:46  -15.321609     3.8e-01
iter: 175  01:22:08  -15.321738     2.4e-02
iter: 176  01:22:29  -15.321726     8.4e-03
iter: 177  01:22:51  -15.321483     5.0e-01
iter: 178  01:23:12  -15.321557     2.6e-01
iter: 179  01:23:33  -15.321642     8.8e-02
iter: 180  01:23:54  -15.321684     7.3e-02
iter: 181  01:24:15  -15.321536     5.5e-01
iter: 182  01:24:37  -15.321675     1.4e-01
iter: 183  01:24:58  -15.321696     3.6e-02
iter: 184  01:25:19  -15.321684     4.1e-02
iter: 185  01:25:40  -15.320614     2.7e+00
iter: 186  01:26:02  -15.321652     5.9e-02
iter: 187  01:26:24  -15.321676     8.2e-03
iter: 188  01:26:45  -15.321673     4.7e-02
iter: 189  01:27:06  -15.321653     1.3e-01
iter: 190  01:27:26  -15.321586     3.1e-01
iter: 191  01:27:48  -15.321697     3.8e-03
iter: 192  01:28:09  -15.321677     4.1e-02
iter: 193  01:28:31  -15.321654     6.7e-02
iter: 194  01:28:52  -15.320742     2.5e+00
iter: 195  01:29:13  -15.321642     6.4e-02
iter: 196  01:29:35  -15.321670     9.4e-04
iter: 197  01:29:56  -15.321627     1.4e-01
iter: 198  01:30:17  -15.321614     1.8e-01
iter: 199  01:30:38  -15.320939     2.2e+00
iter: 200  01:31:00  -15.321661     4.0e-02
iter: 201  01:31:21  -15.321669     5.1e-03
iter: 202  01:31:43  -15.321642     4.3e-02
iter: 203  01:32:03  -15.321623     7.4e-02
iter: 204  01:32:24  -15.321611     8.1e-02
iter: 205  01:32:45  -15.321646     6.2e-03
iter: 206  01:33:06  -15.321654     5.9e-04
iter: 207  01:33:27  -15.321666     6.1e-03
iter: 208  01:33:49  -15.321647     7.6e-02
iter: 209  01:34:10  -15.321675     7.2e-03
iter: 210  01:34:31  -15.321672     3.3e-03
iter: 211  01:34:53  -15.321657     2.0e-03
iter: 212  01:35:15  -15.321588     1.6e-01
iter: 213  01:35:36  -15.321639     3.4e-02
iter: 214  01:35:57  -15.321654     2.4e-03
iter: 215  01:36:19  -15.321653     1.4e-02
iter: 216  01:36:40  -15.321655     2.7e-02
iter: 217  01:37:02  -15.321646     4.6e-02
iter: 218  01:37:24  -15.321662     3.3e-03
iter: 219  01:37:46  -15.321657     7.0e-03
iter: 220  01:38:07  -15.321653     3.0e-03
iter: 221  01:38:29  -15.321397     6.3e-01
iter: 222  01:38:49  -15.321639     2.0e-02
iter: 223  01:39:11  -15.321648     2.3e-04

Unoccupied orbitals converged after 223 iterations

Converged after 246 iterations.

Dipole moment: (-0.000001, 0.000020, 0.150480) |e|*Ang

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

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

Kinetic:        +11.975241
Potential:      -10.613755
External:        +0.000000
XC:              -6.607510
Entropy (-ST):   +0.000000
Local:           +0.339935
SIC:             +0.000000
--------------------------
Free energy:     -4.906089
Extrapolated:    -4.906089

Spin contamination: 0.028436 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.50778    1.00000    -34.13842    1.00000
    1    -20.21249    1.00000    -20.76464    1.00000
    2    -16.31995    1.00000    -17.14308    1.00000
    3    -13.19379    0.00000    -17.06347    1.00000
    4     -3.55507    0.00000     -3.55910    0.00000
    5     -1.62214    0.00000     -2.17839    0.00000
    6     -0.02649    0.00000     -1.66671    1.00000
    7      0.40927    0.00000     -1.05802    0.00000
    8      0.41212    0.00000     -0.87618    0.00000
    9      0.61459    0.00000     -0.32737    0.00000
   10      0.70068    0.00000     -0.23479    0.00000
   11      0.71202    0.00000     -0.11895    0.00000
   12      0.80569    0.00000     -0.05533    0.00000
   13      0.82440    0.00000      0.08302    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.393     0.393   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 4.912     0.008   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.000     0.000   0.0% |
 Communicate:                                0.149     0.149   0.0% |
 Hartree integrate/restrict:                 0.228     0.228   0.0% |
 Poisson:                                    0.954     0.037   0.0% |
  Communicate from 1D:                       0.149     0.149   0.0% |
  Communicate from 2D:                       0.178     0.178   0.0% |
  Communicate to 1D:                         0.110     0.110   0.0% |
  Communicate to 2D:                         0.221     0.221   0.0% |
  FFT 1D:                                    0.058     0.058   0.0% |
  FFT 2D:                                    0.201     0.201   0.0% |
 XC 3D grid:                                 3.544     3.544   0.0% |
 vbar:                                       0.028     0.028   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                               35423.916    44.630   0.1% |
 Apply hamiltonian:                          2.636     2.636   0.0% |
 Direct Minimisation step:               35184.365  1034.228   2.9% ||
  Get Search Direction:                   9410.879  9410.879  26.5% |----------|
  Gradient unoccupied orbitals:            828.071   260.018   0.7% |
   Apply hamiltonian:                      456.650   456.650   1.3% ||
   Orthonormalize:                         111.403     0.161   0.0% |
    calc_s_matrix:                          25.983    25.983   0.1% |
    inverse-cholesky:                       29.245    29.245   0.1% |
    projections:                             0.489     0.489   0.0% |
    rotate_psi_s:                           55.526    55.526   0.2% |
  Inner loop:                            23784.486  1020.943   2.9% ||
   Energy and gradients:                  5550.377   188.090   0.5% |
    Unitary gradients:                     408.294   408.294   1.2% |
    e/g grid calculations:                4953.993   218.740   0.6% |
     Apply hamiltonian:                   4735.252  4735.252  13.4% |----|
   Unitary matrix:                           1.707     1.707   0.0% |
   Update Kohn-Sham energy:              17211.459     2.957   0.0% |
    Density:                              1145.215     0.104   0.0% |
     Atomic density matrices:              135.962   135.962   0.4% |
     Mix:                                  815.775   815.775   2.3% ||
     Multipole moments:                     42.234    42.234   0.1% |
     Pseudo density:                       151.141   151.005   0.4% |
      Symmetrize density:                    0.136     0.136   0.0% |
    Hamiltonian:                         16063.287    11.416   0.0% |
     Atomic:                                 1.626     1.619   0.0% |
      XC Correction:                         0.007     0.007   0.0% |
     Calculate atomic Hamiltonians:          2.050     2.050   0.0% |
     Communicate:                          386.927   386.927   1.1% |
     Hartree integrate/restrict:           500.767   500.767   1.4% ||
     New Kinetic Energy:                  1394.085  1394.085   3.9% |-|
     Poisson:                             2378.957   110.127   0.3% |
      Communicate from 1D:                 363.970   363.970   1.0% |
      Communicate from 2D:                 360.589   360.589   1.0% |
      Communicate to 1D:                   349.797   349.797   1.0% |
      Communicate to 2D:                   387.591   387.591   1.1% |
      FFT 1D:                              233.558   233.558   0.7% |
      FFT 2D:                              573.325   573.325   1.6% ||
     XC 3D grid:                         11338.264 11338.264  32.0% |------------|
     vbar:                                  49.194    49.194   0.1% |
  Orthonormalize:                          126.701     0.252   0.0% |
   calc_s_matrix:                           29.901    29.901   0.1% |
   inverse-cholesky:                        32.506    32.506   0.1% |
   projections:                              0.575     0.575   0.0% |
   rotate_psi_s:                            63.468    63.468   0.2% |
 Inner loop:                               129.312     5.006   0.0% |
  Energy and gradients:                     30.692     0.995   0.0% |
   Unitary gradients:                        2.185     2.185   0.0% |
   e/g grid calculations:                   27.511     1.178   0.0% |
    Apply hamiltonian:                      26.334    26.334   0.1% |
  Unitary matrix:                            0.004     0.004   0.0% |
  Update Kohn-Sham energy:                  93.610     0.006   0.0% |
   Density:                                  6.445     0.000   0.0% |
    Atomic density matrices:                 0.862     0.862   0.0% |
    Mix:                                     4.517     4.517   0.0% |
    Multipole moments:                       0.262     0.262   0.0% |
    Pseudo density:                          0.804     0.804   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             87.159     0.047   0.0% |
    Atomic:                                  0.035     0.035   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.004     0.004   0.0% |
    Communicate:                             2.081     2.081   0.0% |
    Hartree integrate/restrict:              2.798     2.798   0.0% |
    New Kinetic Energy:                      7.473     7.473   0.0% |
    Poisson:                                13.370     0.696   0.0% |
     Communicate from 1D:                    2.032     2.032   0.0% |
     Communicate from 2D:                    2.136     2.136   0.0% |
     Communicate to 1D:                      1.964     1.964   0.0% |
     Communicate to 2D:                      2.007     2.007   0.0% |
     FFT 1D:                                 1.221     1.221   0.0% |
     FFT 2D:                                 3.314     3.314   0.0% |
    XC 3D grid:                             61.105    61.105   0.2% |
    vbar:                                    0.246     0.246   0.0% |
 Orthonormalize:                             0.366     0.000   0.0% |
  Orthonormalize:                            0.366     0.000   0.0% |
   calc_s_matrix:                            0.090     0.090   0.0% |
   inverse-cholesky:                         0.123     0.123   0.0% |
   projections:                              0.001     0.001   0.0% |
   rotate_psi_s:                             0.152     0.152   0.0% |
 Subspace diag:                             62.607     0.023   0.0% |
  calc_h_matrix:                            56.265     3.770   0.0% |
   Apply hamiltonian:                       52.495    52.495   0.1% |
  diagonalize:                               1.979     1.979   0.0% |
  rotate_psi:                                4.340     4.340   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      32.541    32.541   0.1% |
-------------------------------------------------------------------
Total:                                             35461.763 100.0%

Memory usage: 5.53 GiB
Date: Thu Aug 17 01:41:31 2023
