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

User:   aes38@compute-33
Date:   Mon Aug 21 10:27:10 2023
Arch:   x86_64
Pid:    581241
CWD:    /users/home/aes38/Rydberg/new/water/Real/fourthext
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: 327.97 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: 327.97 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 10:28:42    -3.277109  +0.66  -0.62    +0.0000
iter:   2 10:30:06    -3.780778  +0.28  -3.68    -0.0000
iter:   3 10:30:43    -4.013225  -0.53  -4.17c   -0.0000
iter:   4 10:31:21    -4.087027  -0.52  -4.44c   -0.0000
iter:   5 10:32:11    -4.237601  +0.16  -3.66    -0.0000
iter:   6 10:33:15    -4.339879  +0.81  -4.86c   +0.0000
iter:   7 10:34:19    -3.900397  +2.22  -4.67c   +0.0000
iter:   8 10:35:10    -4.378237  +1.80  -4.40c   +0.0000
iter:   9 10:36:06    -4.636289  -0.08  -4.42c   +0.0000
iter:  10 10:36:56    -4.666079  +0.27  -3.69    +0.0000
iter:  11 10:37:54    -4.555133  +1.61  -4.29c   +0.0000
iter:  12 10:38:43    -4.676848  +0.44  -4.75c   +0.0000
iter:  13 10:39:40    -4.673999  +0.72  -5.08c   +0.0000
iter:  14 10:40:31    -4.683996  +0.57  -4.76c   +0.0000
iter:  15 10:41:27    -4.646026  +1.22  -4.42c   +0.0000
iter:  16 10:42:17    -4.697666  -0.44  -4.74c   +0.0000
iter:  17 10:43:01    -4.698522  -0.57  -5.11c   +0.0000
iter:  18 10:43:51    -4.697306c -0.05  -4.36c   +0.0000
iter:  19 10:44:40    -4.695748c +0.21  -4.69c   +0.0000
iter:  20 10:45:31    -4.698188c -0.04  -4.56c   +0.0000
iter:  21 10:46:21    -4.700890  -1.47  -4.92c   +0.0000
iter:  22 10:47:00    -4.701003c -1.47  -4.15c   +0.0000
iter:  23 10:47:37    -4.700916c -1.00  -3.86    +0.0000
iter:  24 10:48:28    -4.700778c -0.76  -4.80c   +0.0000
iter:  25 10:49:17    -4.700100c -0.39  -4.77c   +0.0000
iter:  26 10:50:01    -4.701349c -2.27  -5.58c   +0.0000
iter:  27 10:50:38    -4.701377c -2.43  -4.56c   +0.0000
iter:  28 10:51:15    -4.701365c -1.72  -4.20c   +0.0000
iter:  29 10:51:52    -4.700904c -0.74  -4.07c   +0.0000
iter:  30 10:52:30    -4.701416c -2.30  -4.21c   +0.0000
iter:  31 10:52:49    -4.701433c -3.61  -4.36c   +0.0000
iter:  32 10:53:27    -4.701433c -2.84  -4.28c   +0.0000
iter:  33 10:53:47    -4.701431c -2.63  -4.07c   +0.0000
iter:  34 10:54:26    -4.701415c -2.07  -4.62c   +0.0000
iter:  35 10:54:46    -4.701439c -3.96  -4.57c   +0.0000
iter:  36 10:55:05    -4.701440c -3.71  -4.69c   +0.0000
iter:  37 10:55:42    -4.701439c -3.23  -4.88c   +0.0000
iter:  38 10:56:02    -4.701439c -3.08  -4.21c   +0.0000
iter:  39 10:56:42    -4.701413c -2.03  -4.74c   +0.0000
iter:  40 10:57:01    -4.701441c -4.14  -4.49c   +0.0000
iter:  41 10:57:21    -4.701441c -5.09  -4.94c   +0.0000
iter:  42 10:57:42    -4.701442c -4.04  -4.38c   +0.0000
iter:  43 10:58:15    -4.701435c -2.59  -3.53    +0.0000
iter:  44 10:58:34    -4.701441c -3.40  -4.71c   +0.0000
iter:  45 10:58:58    -4.701442c -5.18  -3.75    +0.0000
iter:  46 10:59:21    -4.701440c -3.21  -3.53    +0.0000
iter:  47 10:59:45    -4.701440c -3.03  -3.70    +0.0000
iter:  48 11:00:16    -4.701433c -2.44  -4.71c   +0.0000
iter:  49 11:00:48    -4.701432c -2.41  -4.70c   +0.0000
iter:  50 11:01:11    -4.701442c -3.06  -3.35    +0.0000
iter:  51 11:01:53    -4.701030c -0.85  -4.67c   +0.0000
iter:  52 11:02:29    -4.701042c -0.86  -4.68c   +0.0000
iter:  53 11:03:15    -4.697076c +0.19  -4.62c   +0.0000
iter:  54 11:04:00    -4.700980c -0.79  -4.62c   +0.0000
iter:  55 11:04:36    -4.701418  -2.43  -4.04c   +0.0000
iter:  56 11:05:17    -4.700920c -0.75  -4.38c   +0.0000
iter:  57 11:06:06    -4.701430c -3.02  -3.63    +0.0000
iter:  58 11:06:33    -4.701421c -2.53  -4.93c   +0.0000
iter:  59 11:07:10    -4.701242c -1.14  -4.36c   +0.0000
iter:  60 11:07:45    -4.701429c -2.44  -4.06c   +0.0000
iter:  61 11:08:21    -4.701163c -0.99  -3.98    +0.0000
iter:  62 11:08:57    -4.700745c -0.59  -3.65    +0.0000
iter:  63 11:09:52    -4.696459  +0.30  -4.71c   +0.0000
iter:  64 11:10:12    -4.700325  -0.36  -4.41c   +0.0000
iter:  65 11:10:30    -4.701373  -1.24  -4.42c   -0.0000
iter:  66 11:10:53    -4.701369c -0.86  -3.49    -0.0000
iter:  67 11:11:20    -4.701216c -0.61  -4.05c   -0.0000
iter:  68 11:11:47    -4.701438c -0.66  -3.51    -0.0000
iter:  69 11:12:14    -4.688426  +0.69  -3.17    -0.0000
iter:  70 11:12:41    -4.702024  -1.38  -3.78    -0.0000
iter:  71 11:12:59    -4.702155  -2.44  -4.22c   -0.0000
iter:  72 11:13:27    -4.701955c -0.95  -3.68    -0.0000
iter:  73 11:13:55    -4.701976c -0.93  -2.92    -0.0000
iter:  74 11:14:22    -4.699925c -0.05  -2.62    +0.0000
iter:  75 11:14:50    -4.702255c -1.25  -2.16    +0.0000
iter:  76 11:15:21    -4.701807c -0.48  -4.48c   +0.0000
iter:  77 11:15:53    -4.698200  +0.24  -3.07    +0.0000
iter:  78 11:16:29    -4.692634  +0.58  -4.80c   +0.0000
iter:  79 11:17:05    -4.686348  +0.65  -4.24c   +0.0000
iter:  80 11:17:40    -4.681880  +0.93  -5.12c   +0.0000
iter:  81 11:18:12    -4.707088  -0.51  -3.76    +0.0000
iter:  82 11:18:48    -4.707242  +0.18  -4.56c   +0.0000
iter:  83 11:19:29    -4.616140  +1.44  -4.59c   +0.0000
iter:  84 11:20:23    -3.642075  +2.35  -4.33c   -0.0000
iter:  85 11:21:34    -3.039233  +1.67  -2.77    -0.0000
iter:  86 11:22:31    -4.683921  +1.07  -4.03c   -0.0000
iter:  87 11:23:02    -4.699947  +0.97  -4.48c   -0.0000
iter:  88 11:23:33    -4.699143  +1.19  -4.33c   -0.0000
iter:  89 11:24:05    -4.490185  +1.94  -3.92    -0.0000
iter:  90 11:24:40    -4.743098  +0.07  -4.48c   -0.0000
iter:  91 11:25:04    -4.746970  -0.83  -3.48    -0.0000
iter:  92 11:25:31    -4.746467c +0.04  -4.27c   -0.0000
iter:  93 11:25:58    -4.744228c +0.37  -4.64c   -0.0000
iter:  94 11:26:10    -4.747646c +0.00  -4.39c   -0.0000
iter:  95 11:26:21    -4.747852c +0.18  -4.31c   -0.0000
iter:  96 11:26:33    -4.750196c +0.10  -4.65c   -0.0000
iter:  97 11:26:40    -4.708734  +1.23  -4.09c   -0.0000
iter:  98 11:26:46    -4.751904  +0.05  -4.68c   -0.0000
iter:  99 11:26:52    -4.753806  -0.02  -4.70c   -0.0000
iter: 100 11:26:58    -4.742860  +0.77  -4.39c   -0.0000
iter: 101 11:27:05    -4.741229  +0.89  -4.73c   -0.0000
iter: 102 11:27:12    -4.675065  +1.52  -4.59c   -0.0000
iter: 103 11:27:20    -4.729992  +1.10  -4.53c   -0.0000
iter: 104 11:27:27    -4.765243  +0.01  -4.71c   -0.0000
iter: 105 11:27:34    -4.759391  +0.73  -4.86c   -0.0000
iter: 106 11:27:41    -4.769797  +0.37  -4.71c   -0.0000
iter: 107 11:27:48    -4.775786  +0.01  -4.26c   -0.0000
iter: 108 11:27:56    -4.777452  -0.14  -4.36c   -0.0000
iter: 109 11:28:04    -4.746195  +1.08  -4.70c   -0.0000
iter: 110 11:28:10    -4.769221  +0.69  -4.18c   -0.0000
iter: 111 11:28:17    -4.782444  -0.81  -4.58c   -0.0000
iter: 112 11:28:22    -4.783249  -1.72  -3.71    -0.0000
iter: 113 11:28:28    -4.782148c -0.30  -4.35c   -0.0000
iter: 114 11:28:35    -4.781574c -0.21  -4.31c   -0.0000
iter: 115 11:28:41    -4.783265c -0.82  -4.70c   -0.0000
iter: 116 11:28:47    -4.782555c -0.25  -4.35c   -0.0000
iter: 117 11:28:53    -4.782910c -0.32  -5.00c   -0.0000
iter: 118 11:28:58    -4.784145c -1.47  -4.05c   -0.0000
iter: 119 11:29:03    -4.784267c -2.82  -4.31c   -0.0000
iter: 120 11:29:07    -4.784249c -1.61  -3.57    -0.0000
iter: 121 11:29:12    -4.783841c -0.72  -3.35    -0.0000
iter: 122 11:29:17    -4.784335c -1.90  -3.32    -0.0000
iter: 123 11:29:21    -4.784369c -2.28  -3.63    -0.0000
iter: 124 11:29:27    -4.784336c -1.64  -5.02c   -0.0000
iter: 125 11:29:32    -4.784180c -1.05  -3.10    -0.0000
iter: 126 11:29:37    -4.784395c -2.14  -4.63c   -0.0000
iter: 127 11:29:42    -4.784417c -3.12  -4.05c   -0.0000
iter: 128 11:29:46    -4.784414c -2.47  -3.90    -0.0000
iter: 129 11:29:51    -4.784418c -2.49  -3.90    +0.0000
iter: 130 11:29:56    -4.784275c -1.25  -3.55    +0.0000
iter: 131 11:30:00    -4.784425c -2.87  -4.39c   +0.0000
iter: 132 11:30:03    -4.784429c -4.02  -4.72c   +0.0000
iter: 133 11:30:07    -4.784430c -3.23  -4.36c   -0.0000
iter: 134 11:30:12    -4.784431c -3.32  -3.79    -0.0000
iter: 135 11:30:17    -4.784427c -2.72  -3.98    +0.0000
iter: 136 11:30:21    -4.784432c -3.46  -4.10c   +0.0000
iter: 137 11:30:26    -4.784432c -3.11  -3.92    +0.0000
iter: 138 11:30:31    -4.784434c -3.72  -3.85    +0.0000
iter: 139 11:30:35    -4.784432c -3.14  -3.57    +0.0000
iter: 140 11:30:40    -4.784410c -2.22  -3.25    +0.0000
iter: 141 11:30:46    -4.784309c -1.54  -4.75c   +0.0000
iter: 142 11:30:52    -4.784215c -1.33  -4.76c   -0.0000
iter: 143 11:30:58    -4.784137c -1.28  -4.45c   -0.0000
iter: 144 11:31:03    -4.784113c -1.10  -3.43    +0.0000
iter: 145 11:31:09    -4.784217c -1.13  -4.68c   -0.0000
iter: 146 11:31:17    -4.780467c -0.13  -4.46c   -0.0000
iter: 147 11:31:26    -4.783863c -0.96  -4.61c   -0.0000
iter: 148 11:31:33    -4.784358c -1.55  -4.58c   -0.0000
iter: 149 11:31:38    -4.784412c -2.04  -3.36    -0.0000
iter: 150 11:31:42    -4.784437c -4.31  -3.52    -0.0000
iter: 151 11:31:47    -4.784437c -4.63  -4.24c   -0.0000
iter: 152 11:31:49    -4.784437c -3.81  -4.69c   +0.0000
iter: 153 11:31:54    -4.784436c -3.33  -4.05c   +0.0000
iter: 154 11:31:59    -4.784432c -2.79  -3.67    +0.0000
iter: 155 11:32:05    -4.784436c -3.55  -4.40c   +0.0000
iter: 156 11:32:10    -4.784436c -3.52  -3.70    +0.0000
iter: 157 11:32:14    -4.784436c -3.35  -3.71    +0.0000
iter: 158 11:32:19    -4.784430c -2.64  -3.71    +0.0000
iter: 159 11:32:24    -4.784437c -4.14  -4.15c   +0.0000
iter: 160 11:32:28    -4.784434c -2.97  -3.45    +0.0000
iter: 161 11:32:33    -4.784436c -3.17  -3.89    +0.0000
iter: 162 11:32:38    -4.784433c -2.78  -3.62    +0.0000
iter: 163 11:32:42    -4.784436c -3.15  -4.32c   +0.0000
iter: 164 11:32:47    -4.784433c -2.93  -3.53    -0.0000
iter: 165 11:32:52    -4.784437c -3.63  -3.85    -0.0000
iter: 166 11:32:57    -4.784438c -4.59  -4.10c   -0.0000
iter: 167 11:32:59    -4.784438c -5.25  -5.42c   -0.0000
iter: 168 11:33:01    -4.784438c -4.09  -4.83c   -0.0000
iter: 169 11:33:03    -4.784438c -3.94  -4.74c   -0.0000
iter: 170 11:33:05    -4.784438c -4.16  -4.52c   -0.0000
iter: 171 11:33:10    -4.784438c -5.63  -4.43c   -0.0000
iter: 172 11:33:15    -4.784438c -3.92  -4.23c   -0.0000
iter: 173 11:33:19    -4.784433c -2.80  -3.71    -0.0000
iter: 174 11:33:24    -4.784423c -2.35  -3.62    +0.0000
iter: 175 11:33:29    -4.784401c -1.99  -3.34    -0.0000
iter: 176 11:33:34    -4.784409c -2.14  -3.76    -0.0000
iter: 177 11:33:38    -4.784431c -2.92  -3.41    -0.0000
iter: 178 11:33:43    -4.784322c -1.47  -3.00    -0.0000
iter: 179 11:33:50    -4.783264c -0.48  -4.61c   -0.0000
iter: 180 11:33:55    -4.783966c -0.89  -3.01    -0.0000
iter: 181 11:34:02    -4.778704  +0.21  -4.12c   -0.0000
iter: 182 11:34:09    -4.783986  -0.92  -4.46c   -0.0000
iter: 183 11:34:15    -4.784375  -1.71  -4.20c   -0.0000
iter: 184 11:34:20    -4.784412c -2.14  -4.42c   -0.0000
iter: 185 11:34:25    -4.784415c -2.13  -3.21    +0.0000
iter: 186 11:34:29    -4.784420c -2.26  -3.58    +0.0000
iter: 187 11:34:35    -4.784409c -2.07  -4.73c   -0.0000
iter: 188 11:34:40    -4.784431c -2.65  -3.32    -0.0000
iter: 189 11:34:46    -4.784363c -1.58  -4.66c   -0.0000
iter: 190 11:34:51    -4.784437c -3.50  -3.68    -0.0000
iter: 191 11:34:56    -4.784438c -4.75  -4.08c   -0.0000
iter: 192 11:34:58    -4.784438c -5.28  -4.95c   -0.0000
iter: 193 11:35:00    -4.784438c -5.10  -5.24c   -0.0000
iter: 194 11:35:02    -4.784438c -5.04  -5.39c   -0.0000
iter: 195 11:35:04    -4.784438c -4.99  -5.20c   -0.0000
iter: 196 11:35:09    -4.784438c -4.43  -4.62c   -0.0000
iter: 197 11:35:11    -4.784438c -4.46  -4.93c   -0.0000
iter: 198 11:35:16    -4.784438c -4.62  -4.73c   -0.0000
iter: 199 11:35:21    -4.784438c -4.46  -4.72c   -0.0000
iter: 200 11:35:23    -4.784438c -4.01  -4.90c   -0.0000
iter: 201 11:35:25    -4.784438c -5.21  -5.27c   -0.0000
iter: 202 11:35:27    -4.784438c -6.54  -5.36c   -0.0000
iter: 203 11:35:29    -4.784438c -6.01  -5.42c   -0.0000
iter: 204 11:35:31    -4.784438c -5.34  -5.15c   -0.0000
iter: 205 11:35:35    -4.784438c -5.07  -5.16c   -0.0000
iter: 206 11:35:37    -4.784438c -6.32  -5.41c   -0.0000
iter: 207 11:35:39    -4.784438c -6.17  -5.13c   -0.0000
iter: 208 11:35:42    -4.784438c -5.40  -5.39c   -0.0000
iter: 209 11:35:44    -4.784438c -6.05  -5.46c   -0.0000
iter: 210 11:35:46    -4.784438c -6.14  -5.95c   -0.0000
iter: 211 11:35:49    -4.784438c -5.18  -4.91c   -0.0000
iter: 212 11:35:52    -4.784438c -5.19  -5.11c   -0.0000
iter: 213 11:35:54    -4.784438c -5.53  -5.96c   -0.0000
iter: 214 11:35:57    -4.784438c -6.15  -5.08c   -0.0000
iter: 215 11:36:01    -4.784438c -5.45  -5.34c   -0.0000
iter: 216 11:36:03    -4.784438c -4.37  -5.63c   -0.0000
iter: 217 11:36:05    -4.784438c -6.26  -5.50c   -0.0000
iter: 218 11:36:07    -4.784438c -7.23  -6.04c   -0.0000
iter: 219 11:36:09    -4.784438c -5.39  -5.22c   -0.0000
iter: 220 11:36:13    -4.784438c -5.02  -4.90c   -0.0000
iter: 221 11:36:15    -4.784438c -5.76  -5.22c   -0.0000
iter: 222 11:36:20    -4.784438c -5.00  -4.43c   -0.0000
iter: 223 11:36:24    -4.784438c -4.80  -4.37c   -0.0000
iter: 224 11:36:27    -4.784438c -3.97  -5.71c   -0.0000
iter: 225 11:36:29    -4.784438c -6.39  -5.56c   -0.0000
iter: 226 11:36:31    -4.784438c -6.88  -5.85c   -0.0000
iter: 227 11:36:33    -4.784438c -5.35  -5.07c   -0.0000
iter: 228 11:36:37    -4.784438c -4.85  -5.09c   +0.0000
iter: 229 11:36:39    -4.784438c -4.91  -5.55c   +0.0000
iter: 230 11:36:41    -4.784438c -5.18  -5.21c   +0.0000
iter: 231 11:36:46    -4.784438c -5.77  -4.75c   +0.0000
iter: 232 11:36:48    -4.784438c -4.77  -5.06c   +0.0000
iter: 233 11:36:50    -4.784438c -4.82  -5.26c   +0.0000
iter: 234 11:36:52    -4.784438c -6.05  -5.97c   +0.0000
iter: 235 11:36:56    -4.784438c -5.76  -5.07c   +0.0000
iter: 236 11:36:58    -4.784438c -6.55  -5.93c   +0.0000
iter: 237 11:37:00    -4.784438c -5.18  -5.52c   +0.0000
iter: 238 11:37:05    -4.784438c -4.22  -4.07c   +0.0000
iter: 239 11:37:09    -4.784438c -4.79  -4.03c   +0.0000
iter: 240 11:37:14    -4.784438c -4.51  -4.55c   +0.0000
iter: 241 11:37:19    -4.784420c -2.22  -3.47    +0.0000
iter: 242 11:37:23    -4.784438c -6.11  -3.45    +0.0000
iter: 243 11:37:26    -4.784438c -5.47  -5.61c   +0.0000
iter: 244 11:37:28    -4.784438c -4.27  -5.45c   +0.0000
iter: 245 11:37:32    -4.784438c -4.14  -3.60    +0.0000
iter: 246 11:37:38    -4.784433c -2.75  -5.09c   +0.0000
iter: 247 11:37:43    -4.784434c -2.96  -4.13c   +0.0000
iter: 248 11:37:48    -4.784423c -2.45  -3.08    +0.0000
iter: 249 11:37:52    -4.784438c -4.17  -3.28    +0.0000
iter: 250 11:37:57    -4.784438c -6.57  -4.15c   +0.0000
iter: 251 11:37:59    -4.784438c -5.41  -5.80c   +0.0000
iter: 252 11:38:02    -4.784438c -5.76  -6.06c   +0.0000
iter: 253 11:38:04    -4.784438c -6.01  -5.65c   +0.0000
iter: 254 11:38:06    -4.784438c -5.65  -5.87c   +0.0000
iter: 255 11:38:08    -4.784438c -5.94  -5.51c   +0.0000
iter: 256 11:38:10    -4.784438c -4.96  -5.27c   +0.0000
iter: 257 11:38:12    -4.784438c -6.67  -5.72c   +0.0000
iter: 258 11:38:15    -4.784438c -6.61  -6.28c   +0.0000
iter: 259 11:38:17    -4.784438c -5.88  -5.44c   +0.0000
iter: 260 11:38:20    -4.784438c -4.91  -4.80c   +0.0000
iter: 261 11:38:24    -4.784438c -5.24  -4.78c   +0.0000
iter: 262 11:38:28    -4.784438c -5.03  -4.49c   +0.0000
iter: 263 11:38:33    -4.784438c -5.95  -4.60c   +0.0000
iter: 264 11:38:35    -4.784438c -5.16  -5.25c   +0.0000
iter: 265 11:38:40    -4.784438c -5.25  -4.47c   +0.0000
iter: 266 11:38:42    -4.784438c -6.39  -5.26c   +0.0000
iter: 267 11:38:44    -4.784438c -5.45  -5.30c   +0.0000
iter: 268 11:38:48    -4.784438c -5.31  -4.77c   +0.0000
iter: 269 11:38:50    -4.784438c -5.58  -5.36c   +0.0000
iter: 270 11:38:52    -4.784438c -5.51  -5.13c   +0.0000
iter: 271 11:38:56    -4.784438c -5.56  -5.12c   +0.0000
iter: 272 11:38:58    -4.784438c -5.38  -5.34c   +0.0000
iter: 273 11:39:00    -4.784438c -5.43  -5.22c   +0.0000
iter: 274 11:39:02    -4.784438c -7.54c -5.99c   +0.0000

Occupied states converged after 517 e/g evaluations
Converge unoccupied states:
                                   wfs    
           time        Energy:     error(ev^2):
iter:   1  11:39:03   -6.929506     8.7e+00
iter:   2  11:39:03   -7.356927     2.1e+01
iter:   3  11:39:04   -7.641894     4.1e+01
iter:   4  11:39:05   -7.770223     6.8e+01
iter:   5  11:39:05   -7.736799     1.1e+02
iter:   6  11:39:06   -7.779345     7.9e+01
iter:   7  11:39:07   -7.748899     3.3e+01
iter:   8  11:39:07   -7.811606     4.1e+01
iter:   9  11:39:08   -7.918800     3.6e+01
iter:  10  11:39:08   -7.905357     4.3e+01
iter:  11  11:39:09   -7.812414     4.7e+01
iter:  12  11:39:10   -7.823362     2.7e+01
iter:  13  11:39:10   -7.973542     7.8e+00
iter:  14  11:39:11   -7.917378     1.2e+01
iter:  15  11:39:12   -7.782359     2.1e+01
iter:  16  11:39:12   -7.668620     3.7e+01
iter:  17  11:39:13   -7.460421     5.9e+01
iter:  18  11:39:14   -7.442172     6.7e+01
iter:  19  11:39:14   -7.619458     3.6e+01
iter:  20  11:39:15   -7.752749     2.1e+01
iter:  21  11:39:16   -7.650430     3.6e+01
iter:  22  11:39:16   -7.601316     4.3e+01
iter:  23  11:39:17   -7.417976     6.8e+01
iter:  24  11:39:18   -7.501981     6.1e+01
iter:  25  11:39:18   -7.741653     3.3e+01
iter:  26  11:39:19   -7.740065     5.9e+01
iter:  27  11:39:20   -7.747789     3.7e+01
iter:  28  11:39:20   -7.678563     2.3e+01
iter:  29  11:39:21   -7.726692     3.6e+01
iter:  30  11:39:22   -7.825440     4.3e+01
iter:  31  11:39:22   -7.889432     3.4e+01
iter:  32  11:39:23   -7.902339     2.4e+01
iter:  33  11:39:24   -7.948447     1.1e+01
iter:  34  11:39:24   -7.951456     8.9e+00
iter:  35  11:39:25   -7.931915     2.0e+01
iter:  36  11:39:26   -7.927039     2.2e+01
iter:  37  11:39:26   -7.976760     7.1e+00
iter:  38  11:39:27   -7.994599     2.7e+00
iter:  39  11:39:28   -8.011839     4.7e+00
iter:  40  11:39:28   -7.982063     9.1e+00
iter:  41  11:39:29   -7.992968     5.4e+00
iter:  42  11:39:30   -7.989834     4.4e+00
iter:  43  11:39:30   -8.005925     3.7e+00
iter:  44  11:39:31   -8.011587     6.9e+00
iter:  45  11:39:32   -8.017486     1.6e+00
iter:  46  11:39:32   -8.021008     4.6e+00
iter:  47  11:39:33   -8.020675     2.4e+00
iter:  48  11:39:34   -8.018713     4.1e-01
iter:  49  11:39:34   -8.013895     1.9e+00
iter:  50  11:39:35   -8.012880     2.9e+00
iter:  51  11:39:35   -8.018088     1.2e+00
iter:  52  11:39:36   -8.020262     4.0e-01
iter:  53  11:39:37   -8.016066     3.9e+00
iter:  54  11:39:37   -8.018550     9.8e-01
iter:  55  11:39:38   -8.021383     1.5e+00
iter:  56  11:39:39   -8.019805     1.5e+00
iter:  57  11:39:39   -8.013410     4.4e+00
iter:  58  11:39:40   -8.012818     1.4e+00
iter:  59  11:39:41   -8.014202     7.3e-01
iter:  60  11:39:41   -8.013168     7.1e-01
iter:  61  11:39:42   -7.998508     8.5e+00
iter:  62  11:39:43   -7.975099     5.3e+01
iter:  63  11:39:43   -8.000541     1.9e+00
iter:  64  11:39:44   -8.003054     1.3e-01
iter:  65  11:39:45   -8.003354     3.6e-02
iter:  66  11:39:45   -8.000322     2.6e-01
iter:  67  11:39:46   -7.990922     3.6e+00
iter:  68  11:39:47   -7.995695     3.0e-01
iter:  69  11:39:47   -7.996019     7.0e-02
iter:  70  11:39:48   -7.995033     3.1e-02
iter:  71  11:39:49   -7.993934     1.2e-01
iter:  72  11:39:49   -7.991169     1.8e-01
iter:  73  11:39:50   -7.991177     4.3e-02
iter:  74  11:39:51   -7.991348     2.5e-02
iter:  75  11:39:51   -7.991052     3.4e-02
iter:  76  11:39:52   -7.989850     6.4e-01
iter:  77  11:39:53   -7.990039     7.3e-02
iter:  78  11:39:53   -7.989906     1.3e-02
iter:  79  11:39:54   -7.989318     3.4e-02
iter:  80  11:39:55   -7.988665     1.5e-01
iter:  81  11:39:55   -7.987241     3.0e-01
iter:  82  11:39:56   -7.987684     3.4e-02
iter:  83  11:39:57   -7.987824     1.4e-02
iter:  84  11:39:57   -7.987578     5.1e-02
iter:  85  11:39:58   -7.986978     1.6e-01
iter:  86  11:39:58   -7.985053     2.6e-01
iter:  87  11:39:59   -7.984576     5.3e-02
iter:  88  11:40:00   -7.983317     1.5e-01
iter:  89  11:40:00   -7.978605     4.7e-01
iter:  90  11:40:01   -7.970655     8.2e-01
iter:  91  11:40:02   -7.961536     1.1e+00
iter:  92  11:40:02   -7.953759     3.9e-01
iter:  93  11:40:03   -7.950485     5.2e-01
iter:  94  11:40:04   -7.952958     2.5e+00
iter:  95  11:40:04   -7.913636     8.8e+01
iter:  96  11:40:05   -7.947484     7.7e+00
iter:  97  11:40:06   -7.954978     7.1e-01
iter:  98  11:40:06   -7.955185     2.0e-01
iter:  99  11:40:07   -7.952744     2.4e+00
iter: 100  11:40:08   -7.942776     1.9e+01
iter: 101  11:40:08   -7.950055     5.8e-01
iter: 102  11:40:09   -7.952099     2.3e-01
iter: 103  11:40:10   -7.952054     3.5e-02
iter: 104  11:40:10   -7.949890     6.5e-01
iter: 105  11:40:11   -7.943094     1.4e+01
iter: 106  11:40:12   -7.948342     1.1e+00
iter: 107  11:40:12   -7.948958     9.2e-03
iter: 108  11:40:13   -7.948369     5.0e-01
iter: 109  11:40:14   -7.947412     4.9e-01
iter: 110  11:40:14   -7.944501     4.3e+00
iter: 111  11:40:15   -7.945917     3.4e-01
iter: 112  11:40:16   -7.946120     4.6e-02
iter: 113  11:40:16   -7.945534     2.1e-01
iter: 114  11:40:17   -7.945004     1.2e-01
iter: 115  11:40:18   -7.941594     6.9e+00
iter: 116  11:40:18   -7.944262     3.1e-01
iter: 117  11:40:19   -7.944507     3.8e-02
iter: 118  11:40:20   -7.944490     1.1e-01
iter: 119  11:40:20   -7.944263     1.2e-01
iter: 120  11:40:21   -7.943061     2.4e+00
iter: 121  11:40:22   -7.943664     2.1e-01
iter: 122  11:40:22   -7.943800     5.1e-02
iter: 123  11:40:23   -7.943644     5.5e-02
iter: 124  11:40:23   -7.943169     4.7e-01
iter: 125  11:40:24   -7.943273     4.9e-02
iter: 126  11:40:25   -7.943285     5.5e-03
iter: 127  11:40:25   -7.943176     1.5e-02
iter: 128  11:40:26   -7.943018     8.3e-02
iter: 129  11:40:27   -7.942710     2.2e-01
iter: 130  11:40:27   -7.942953     6.7e-03
iter: 131  11:40:28   -7.943028     3.5e-03
iter: 132  11:40:29   -7.943221     1.5e-02
iter: 133  11:40:29   -7.943329     6.3e-02
iter: 134  11:40:30   -7.943373     1.3e-02
iter: 135  11:40:31   -7.943405     1.9e-03
iter: 136  11:40:31   -7.943423     3.6e-03
iter: 137  11:40:32   -7.943386     5.7e-02
iter: 138  11:40:33   -7.943384     5.4e-03
iter: 139  11:40:33   -7.943352     3.3e-03
iter: 140  11:40:34   -7.943303     6.1e-03
iter: 141  11:40:35   -7.943228     2.3e-02
iter: 142  11:40:35   -7.943191     7.6e-03
iter: 143  11:40:36   -7.943203     2.1e-03
iter: 144  11:40:37   -7.943222     1.7e-03
iter: 145  11:40:37   -7.943280     9.6e-03
iter: 146  11:40:38   -7.943325     6.5e-03
iter: 147  11:40:39   -7.943356     2.8e-03
iter: 148  11:40:39   -7.943379     2.9e-03
iter: 149  11:40:40   -7.943401     3.4e-02
iter: 150  11:40:41   -7.943396     3.3e-02
iter: 151  11:40:41   -7.943389     1.1e-03
iter: 152  11:40:42   -7.943365     1.0e-03
iter: 153  11:40:43   -7.943291     6.2e-03
iter: 154  11:40:43   -7.943182     9.1e-03
iter: 155  11:40:44   -7.943088     6.8e-03
iter: 156  11:40:45   -7.942921     4.8e-03
iter: 157  11:40:45   -7.942782     7.0e-02
iter: 158  11:40:46   -7.942829     9.7e-03
iter: 159  11:40:47   -7.942932     6.3e-03
iter: 160  11:40:47   -7.943035     1.6e-02
iter: 161  11:40:48   -7.943196     7.7e-02
iter: 162  11:40:48   -7.943103     6.4e-02
iter: 163  11:40:49   -7.942785     3.1e-02
iter: 164  11:40:50   -7.941716     9.3e-02
iter: 165  11:40:50   -7.940210     3.6e-01
iter: 166  11:40:51   -7.938527     4.1e-01
iter: 167  11:40:52   -7.937203     3.5e-01
iter: 168  11:40:52   -7.936171     2.7e-01
iter: 169  11:40:53   -7.933575     5.5e+00
iter: 170  11:40:54   -7.934067     1.4e-01
iter: 171  11:40:54   -7.935179     1.9e+00
iter: 172  11:40:55   -7.935498     3.4e-01
iter: 173  11:40:56   -7.931472     2.0e+00
iter: 174  11:40:56   -7.929677     1.6e+00
iter: 175  11:40:57   -7.928884     3.5e-01
iter: 176  11:40:58   -7.930585     2.3e-01
iter: 177  11:40:58   -7.932946     3.1e-01
iter: 178  11:40:59   -7.931321     1.2e+00
iter: 179  11:41:00   -7.929460     2.9e-01
iter: 180  11:41:00   -7.927661     2.8e-01
iter: 181  11:41:01   -7.927493     2.7e-01
iter: 182  11:41:02   -7.927891     1.5e-01
iter: 183  11:41:02   -7.927448     9.9e-02
iter: 184  11:41:03   -7.926646     1.3e-01
iter: 185  11:41:04   -7.926843     2.8e-02
iter: 186  11:41:04   -7.927487     5.5e-02
iter: 187  11:41:05   -7.928372     1.7e-01
iter: 188  11:41:06   -7.928722     2.7e-02
iter: 189  11:41:06   -7.928977     2.2e-02
iter: 190  11:41:07   -7.929071     3.1e-02
iter: 191  11:41:08   -7.928873     6.4e-01
iter: 192  11:41:08   -7.929075     7.5e-02
iter: 193  11:41:09   -7.929216     5.0e-02
iter: 194  11:41:10   -7.929092     8.8e-02
iter: 195  11:41:10   -7.928718     5.5e-02
iter: 196  11:41:11   -7.926676     3.0e+00
iter: 197  11:41:11   -7.927930     1.5e-01
iter: 198  11:41:12   -7.928239     3.9e-02
iter: 199  11:41:13   -7.928507     2.7e-02
iter: 200  11:41:13   -7.928834     2.6e-02
iter: 201  11:41:14   -7.928970     3.2e-01
iter: 202  11:41:15   -7.929123     1.6e-02
iter: 203  11:41:15   -7.929186     5.7e-03
iter: 204  11:41:16   -7.929190     7.1e-02
iter: 205  11:41:17   -7.929242     3.7e-02
iter: 206  11:41:17   -7.928290     4.9e-01
iter: 207  11:41:18   -7.928127     2.6e-01
iter: 208  11:41:19   -7.928491     1.3e-01
iter: 209  11:41:19   -7.928669     9.7e-03
iter: 210  11:41:20   -7.928440     9.2e-02
iter: 211  11:41:21   -7.927915     3.4e-01
iter: 212  11:41:21   -7.927538     3.6e-01
iter: 213  11:41:22   -7.927783     8.2e-02
iter: 214  11:41:23   -7.927658     1.4e-01
iter: 215  11:41:23   -7.927796     1.8e-01
iter: 216  11:41:24   -7.928071     9.3e-02
iter: 217  11:41:25   -7.928377     6.2e-03
iter: 218  11:41:25   -7.928358     3.4e-02
iter: 219  11:41:26   -7.928314     4.9e-02
iter: 220  11:41:27   -7.928177     5.4e-02
iter: 221  11:41:27   -7.928112     5.5e-03
iter: 222  11:41:28   -7.928020     3.7e-02
iter: 223  11:41:29   -7.927355     2.6e-01
iter: 224  11:41:29   -7.926924     9.6e-01
iter: 225  11:41:30   -7.927411     5.6e-02
iter: 226  11:41:31   -7.927488     1.3e-02
iter: 227  11:41:31   -7.927371     7.6e-02
iter: 228  11:41:32   -7.927413     3.1e-02
iter: 229  11:41:33   -7.927392     4.9e-03
iter: 230  11:41:33   -7.927403     5.1e-03
iter: 231  11:41:34   -7.927378     4.2e-02
iter: 232  11:41:34   -7.927399     3.6e-02
iter: 233  11:41:35   -7.927350     9.8e-02
iter: 234  11:41:36   -7.927408     6.3e-03
iter: 235  11:41:36   -7.927410     6.7e-03
iter: 236  11:41:37   -7.927356     2.0e-02
iter: 237  11:41:38   -7.927279     3.7e-02
iter: 238  11:41:38   -7.927176     9.1e-03
iter: 239  11:41:39   -7.927172     6.7e-03
iter: 240  11:41:40   -7.927130     4.6e-03
iter: 241  11:41:40   -7.927057     9.3e-04
iter: 242  11:41:41   -7.926983     1.7e-02
iter: 243  11:41:42   -7.926939     3.1e-03
iter: 244  11:41:42   -7.926977     2.0e-03
iter: 245  11:41:43   -7.927032     1.2e-03
iter: 246  11:41:44   -7.927063     9.9e-04
iter: 247  11:41:44   -7.927084     9.7e-04
iter: 248  11:41:45   -7.927103     3.9e-03
iter: 249  11:41:46   -7.927101     7.5e-04
iter: 250  11:41:46   -7.927095     3.9e-04

Unoccupied orbitals converged after 250 iterations

Converged after 274 iterations.

Dipole moment: (0.000421, 0.000119, 0.192775) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, -0.000000)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000, -0.653060)
   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:        +11.842259
Potential:      -10.543772
External:        +0.000000
XC:              -6.421706
Entropy (-ST):   +0.000000
Local:           +0.338781
SIC:             +0.000000
--------------------------
Free energy:     -4.784438
Extrapolated:    -4.784438

Spin contamination: 0.977226 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.75571    1.00000    -34.29483    1.00000
    1    -20.43066    1.00000    -20.93334    1.00000
    2    -16.52828    1.00000    -17.23756    1.00000
    3    -13.28793    0.00000    -17.22362    1.00000
    4     -4.11234    0.00000     -4.00411    0.00000
    5     -2.19912    0.00000     -1.91208    0.00000
    6     -1.64628    0.00000     -0.18290    0.00000
    7     -1.17892    1.00000      0.00842    0.00000
    8     -0.83128    0.00000      0.37520    0.00000
    9     -0.37692    0.00000      0.39730    0.00000
   10     -0.28962    0.00000      0.66877    0.00000
   11     -0.16864    0.00000      0.69566    0.00000
   12     -0.08474    0.00000      0.74188    0.00000
   13      0.04402    0.00000      0.77773    0.00000

Fermi level: inf

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

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.311     0.311   0.0% |
 Symmetrize density:                         0.000     0.000   0.0% |
Hamiltonian:                                 3.658     0.002   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:                                0.124     0.124   0.0% |
 Hartree integrate/restrict:                 0.169     0.169   0.0% |
 Poisson:                                    0.664     0.036   0.0% |
  Communicate from 1D:                       0.099     0.099   0.0% |
  Communicate from 2D:                       0.093     0.093   0.0% |
  Communicate to 1D:                         0.127     0.127   0.0% |
  Communicate to 2D:                         0.107     0.107   0.0% |
  FFT 1D:                                    0.064     0.064   0.0% |
  FFT 2D:                                    0.138     0.138   0.0% |
 XC 3D grid:                                 2.689     2.689   0.1% |
 vbar:                                       0.009     0.009   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                4474.172     8.223   0.2% |
 Apply hamiltonian:                          0.084     0.084   0.0% |
 Direct Minimisation step:                4448.488   146.492   3.3% ||
  Get Search Direction:                   1141.310  1141.310  25.4% |---------|
  Gradient unoccupied orbitals:             41.853    17.670   0.4% |
   Apply hamiltonian:                       14.793    14.793   0.3% |
   Orthonormalize:                           9.390     0.057   0.0% |
    calc_s_matrix:                           1.974     1.974   0.0% |
    inverse-cholesky:                        0.549     0.549   0.0% |
    projections:                             0.029     0.029   0.0% |
    rotate_psi_s:                            6.782     6.782   0.2% |
  Inner loop:                             3100.099    79.973   1.8% ||
   Energy and gradients:                   647.872     7.700   0.2% |
    Unitary gradients:                      62.018    62.018   1.4% ||
    e/g grid calculations:                 578.155     6.750   0.2% |
     Apply hamiltonian:                    571.405   571.405  12.7% |----|
   Unitary matrix:                           0.532     0.532   0.0% |
   Update Kohn-Sham energy:               2371.721     0.037   0.0% |
    Density:                               175.394     0.035   0.0% |
     Atomic density matrices:               20.706    20.706   0.5% |
     Mix:                                  135.604   135.604   3.0% ||
     Multipole moments:                      5.665     5.665   0.1% |
     Pseudo density:                        13.383    13.366   0.3% |
      Symmetrize density:                    0.017     0.017   0.0% |
    Hamiltonian:                          2196.290     2.167   0.0% |
     Atomic:                                 0.240     0.236   0.0% |
      XC Correction:                         0.003     0.003   0.0% |
     Calculate atomic Hamiltonians:          0.250     0.250   0.0% |
     Communicate:                           77.330    77.330   1.7% ||
     Hartree integrate/restrict:            75.585    75.585   1.7% ||
     New Kinetic Energy:                   184.817   184.817   4.1% |-|
     Poisson:                              322.579    20.577   0.5% |
      Communicate from 1D:                  54.261    54.261   1.2% |
      Communicate from 2D:                  53.396    53.396   1.2% |
      Communicate to 1D:                    43.992    43.992   1.0% |
      Communicate to 2D:                    54.868    54.868   1.2% |
      FFT 1D:                               29.217    29.217   0.7% |
      FFT 2D:                               66.268    66.268   1.5% ||
     XC 3D grid:                          1526.873  1526.873  34.0% |-------------|
     vbar:                                   6.449     6.449   0.1% |
  Orthonormalize:                           18.735     0.088   0.0% |
   calc_s_matrix:                            3.209     3.209   0.1% |
   inverse-cholesky:                         7.697     7.697   0.2% |
   projections:                              0.050     0.050   0.0% |
   rotate_psi_s:                             7.690     7.690   0.2% |
 Inner loop:                                12.640     0.428   0.0% |
  Energy and gradients:                      1.098     0.081   0.0% |
   Unitary gradients:                        0.136     0.136   0.0% |
   e/g grid calculations:                    0.880     0.072   0.0% |
    Apply hamiltonian:                       0.808     0.808   0.0% |
  Unitary matrix:                            0.003     0.003   0.0% |
  Update Kohn-Sham energy:                  11.112     0.000   0.0% |
   Density:                                  0.575     0.000   0.0% |
    Atomic density matrices:                 0.028     0.028   0.0% |
    Mix:                                     0.462     0.462   0.0% |
    Multipole moments:                       0.001     0.001   0.0% |
    Pseudo density:                          0.085     0.085   0.0% |
     Symmetrize density:                     0.000     0.000   0.0% |
   Hamiltonian:                             10.536     0.023   0.0% |
    Atomic:                                  0.002     0.002   0.0% |
     XC Correction:                          0.000     0.000   0.0% |
    Calculate atomic Hamiltonians:           0.002     0.002   0.0% |
    Communicate:                             0.319     0.319   0.0% |
    Hartree integrate/restrict:              0.396     0.396   0.0% |
    New Kinetic Energy:                      0.228     0.228   0.0% |
    Poisson:                                 1.745     0.097   0.0% |
     Communicate from 1D:                    0.282     0.282   0.0% |
     Communicate from 2D:                    0.276     0.276   0.0% |
     Communicate to 1D:                      0.249     0.249   0.0% |
     Communicate to 2D:                      0.272     0.272   0.0% |
     FFT 1D:                                 0.177     0.177   0.0% |
     FFT 2D:                                 0.393     0.393   0.0% |
    XC 3D grid:                              7.763     7.763   0.2% |
    vbar:                                    0.057     0.057   0.0% |
 Orthonormalize:                             0.175     0.000   0.0% |
  Orthonormalize:                            0.175     0.000   0.0% |
   calc_s_matrix:                            0.023     0.023   0.0% |
   inverse-cholesky:                         0.120     0.120   0.0% |
   projections:                              0.000     0.000   0.0% |
   rotate_psi_s:                             0.032     0.032   0.0% |
 Subspace diag:                              4.561     0.001   0.0% |
  calc_h_matrix:                             4.211     0.090   0.0% |
   Apply hamiltonian:                        4.121     4.121   0.1% |
  diagonalize:                               0.252     0.252   0.0% |
  rotate_psi:                                0.097     0.097   0.0% |
Set symmetry:                                0.000     0.000   0.0% |
Other:                                      12.490    12.490   0.3% |
-------------------------------------------------------------------
Total:                                              4490.632 100.0%

Memory usage: 1.28 GiB
Date: Mon Aug 21 11:42:01 2023
