
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  21.1.0
 |___|_|             

User:   jack@jacksdebian
Date:   Fri Jan 29 17:56:12 2021
Arch:   x86_64
Pid:    20809
Python: 3.7.3
gpaw:   /home/jack/.local/lib/python3.7/site-packages/gpaw
_gpaw:  /home/jack/.local/lib/python3.7/site-packages/
        _gpaw.cpython-37m-x86_64-linux-gnu.so
ase:    /home/jack/.local/lib/python3.7/site-packages/ase (version 3.21.1)
numpy:  /home/jack/.local/lib/python3.7/site-packages/numpy (version 1.19.0)
scipy:  /home/jack/.local/lib/python3.7/site-packages/scipy (version 1.5.1)
libxc:  5.1.0
units:  Angstrom and eV
cores: 1
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [1 1 1]
  mode: {ecut: 400.0,
         gammacentered: False,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8.0
  valence: 6
  core: 2
  charge: 0.0
  file: /home/jack/.local/lib/python3.7/site-packages/gpaw-setups/gpaw-setups-0.9.20000/O.RPBE.gz
  compensation charges: gauss, rc=0.21, lmax=2
  cutoffs: 1.17(filt), 0.83(core),
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

H-setup:
  name: Hydrogen
  id: ea3f9156a1dc40d47a60fdce8f8bd75d
  Z: 1.0
  valence: 1
  core: 0
  charge: 0.0
  file: /home/jack/.local/lib/python3.7/site-packages/gpaw-setups/gpaw-setups-0.9.20000/H.RPBE.gz
  compensation charges: gauss, rc=0.15, lmax=2
  cutoffs: 0.85(filt), 0.53(core),
  valence states:
                energy  radius
    1s(1.00)    -6.572   0.476
    *s          20.639   0.476
    *p           0.000   0.476

  Using partial waves for H as LCAO basis

Reference energy: -2068.317066

Spin-paired calculation

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 4

  ( 1  0  0)  ( 1  0  0)  (-1  0  0)  (-1  0  0)
  ( 0  1  0)  ( 0 -1  0)  ( 0  1  0)  ( 0 -1  0)
  ( 0  0  1)  ( 0  0  1)  ( 0  0  1)  ( 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: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients: 145165 (reduced to 72583)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

  Fermi-Dirac: width=0.1000 eV

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 96*96*96 grid
  Fine grid: 192*192*192 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 192*192*192 grid
  Using the RPBE Exchange-Correlation functional
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 407.27 MiB
  Calculator: 601.75 MiB
    Density: 435.86 MiB
      Arrays: 175.50 MiB
      Localized functions: 192.86 MiB
      Mixer: 67.50 MiB
    Hamiltonian: 119.45 MiB
      Arrays: 114.75 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 4.70 MiB
    Wavefunctions: 46.44 MiB
      Arrays psit_nG: 6.65 MiB
      Eigensolver: 12.19 MiB
      Projections: 0.00 MiB
      Projectors: 9.41 MiB
      PW-descriptor: 18.19 MiB

Total number of cores used: 1

Number of atoms: 3
Number of atomic orbitals: 6
Number of bands in calculation: 6
Number of valence electrons: 8
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  6 bands from LCAO basis set

             .------------------------------------------------.  
            /|                                                |  
           / |                                                |  
          /  |                                                |  
         /   |                                                |  
        /    |                                                |  
       /     |                                                |  
      /      |                                                |  
     /       |                                                |  
    /        |                                                |  
   /         |                                                |  
  /          |                                                |  
 *           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                 OH                             |  
 |           |                 H                              |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           .------------------------------------------------.  
 |          /                                                /   
 |         /                                                /    
 |        /                                                /     
 |       /                                                /      
 |      /                                                /       
 |     /                                                /        
 |    /                                                /         
 |   /                                                /          
 |  /                                                /           
 | /                                                /            
 |/                                                /             
 *------------------------------------------------*              

Positions:
   0 O     10.000000   10.000000   10.298155    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.763239    9.701845    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.236761    9.701845    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  17:57:19                 -13.652305           
iter:   2  17:57:47  -1.26  -0.72   -13.345738           
iter:   3  17:58:20  -0.72  -0.75   -12.298599           
iter:   4  17:58:48  -1.74  -1.05   -12.292994           
iter:   5  17:59:17  -1.56  -1.09   -12.290899           
iter:   6  17:59:47  -1.42  -1.43   -12.217461           
iter:   7  18:00:17  -2.39  -2.05   -12.219576           
iter:   8  18:00:48  -2.76  -1.96   -12.222196           
iter:   9  18:01:16  -3.44  -1.89   -12.218111           
iter:  10  18:01:45  -4.15  -2.06   -12.217720           
iter:  11  18:02:14  -3.97  -2.10   -12.216701           
iter:  12  18:02:41  -3.50  -2.23   -12.215501           
iter:  13  18:03:13  -4.15  -2.57   -12.215401           
iter:  14  18:03:44  -4.03  -2.70   -12.215228           
iter:  15  18:04:14  -5.19  -3.18   -12.215230           
iter:  16  18:04:43  -5.95  -3.19   -12.215230           
iter:  17  18:05:10  -6.20  -3.20   -12.215233           
iter:  18  18:05:42  -6.93  -3.27   -12.215234           
iter:  19  18:06:10  -7.21  -3.34   -12.215235           
iter:  20  18:06:38  -6.11  -3.38   -12.215239           
iter:  21  18:07:09  -6.02  -3.92   -12.215240           
iter:  22  18:07:36  -6.47  -3.83   -12.215239           
iter:  23  18:08:07  -7.05  -4.12   -12.215239           
iter:  24  18:08:33  -7.68  -4.16   -12.215239           

Converged after 24 iterations.

Dipole moment: (0.000000, 0.000000, -0.363289) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +5.550603
Potential:       -6.036226
External:        +0.000000
XC:             -11.632567
Entropy (-ST):   -0.000000
Local:           -0.097049
--------------------------
Free energy:    -12.215239
Extrapolated:   -12.215239

 Band  Eigenvalues  Occupancy
    0    -25.62385    2.00000
    1    -13.05927    2.00000
    2     -9.36164    2.00000
    3     -7.17378    2.00000
    4     -1.05140    0.00000
    5      0.18019    0.00000

Fermi level: -4.55969

Gap: 6.122 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000    0.81927
  1 H     0.00000    0.52524   -0.46903
  2 H     0.00000   -0.52524   -0.46903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.380081    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.815763    9.654943    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.184237    9.654943    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  18:09:11  -0.49          -12.036869           
iter:   2  18:09:36  -2.12  -1.23   -11.992400           
iter:   3  18:10:01  -0.46  -1.25   -12.113857           
iter:   4  18:10:27  -1.86  -1.17   -11.928294           
iter:   5  18:10:52  -1.83  -1.31   -12.095277           
iter:   6  18:11:18  -1.05  -1.14   -11.812345           
iter:   7  18:11:43  -2.53  -2.21   -11.813309           
iter:   8  18:12:08  -3.43  -2.29   -11.813293           
iter:   9  18:12:33  -3.96  -2.38   -11.813260           
iter:  10  18:12:57  -4.81  -2.74   -11.813302           
iter:  11  18:13:24  -4.23  -2.73   -11.813173           
iter:  12  18:13:50  -4.41  -2.76   -11.813332           
iter:  13  18:14:15  -4.03  -2.65   -11.813165           
iter:  14  18:14:41  -5.56  -3.63   -11.813165           
iter:  15  18:15:04  -6.39  -3.77   -11.813165           
iter:  16  18:15:30  -6.92  -3.81   -11.813165           
iter:  17  18:15:55  -6.33  -3.78   -11.813164           
iter:  18  18:16:19  -7.01  -3.95   -11.813164           
iter:  19  18:16:45  -7.12  -3.95   -11.813164           
iter:  20  18:17:09  -6.45  -4.01   -11.813165           
iter:  21  18:17:35  -7.41  -3.96   -11.813165           
iter:  22  18:18:01  -6.81  -3.92   -11.813164           
iter:  23  18:18:25  -7.37  -4.36   -11.813164           
iter:  24  18:18:50  -7.16  -4.42   -11.813164           
iter:  25  18:19:16  -7.43  -4.23   -11.813164           

Converged after 25 iterations.

Dipole moment: (0.000000, 0.000000, -0.390010) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         -3.066229
Potential:       +0.248066
External:        +0.000000
XC:              -8.910478
Entropy (-ST):   -0.000000
Local:           -0.084523
--------------------------
Free energy:    -11.813164
Extrapolated:   -11.813164

 Band  Eigenvalues  Occupancy
    0    -24.55552    2.00000
    1    -11.73497    2.00000
    2     -9.57204    2.00000
    3     -6.98381    2.00000
    4     -1.49435    0.00000
    5      0.00996    0.00000

Fermi level: -4.06718

Gap: 5.489 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -4.68058
  1 H     0.00000   -2.46464    2.38303
  2 H     0.00000    2.46464    2.38303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.308587    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.769928    9.695873    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.230072    9.695873    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  18:19:52  -0.81          -12.347449           
iter:   2  18:20:18  -2.43  -1.37   -12.323928           
iter:   3  18:20:44  -0.94  -1.39   -12.311850           
iter:   4  18:21:11  -2.39  -1.45   -12.262225           
iter:   5  18:21:35  -2.29  -1.56   -12.305793           
iter:   6  18:22:01  -1.03  -1.42   -12.301779           
iter:   7  18:22:26  -1.72  -1.47   -12.224630           
iter:   8  18:22:51  -3.35  -2.44   -12.225596           
iter:   9  18:23:17  -3.99  -2.41   -12.225803           
iter:  10  18:23:41  -3.68  -2.58   -12.225497           
iter:  11  18:24:07  -4.52  -3.38   -12.225509           
iter:  12  18:24:34  -5.56  -3.44   -12.225511           
iter:  13  18:24:56  -5.99  -3.52   -12.225513           
iter:  14  18:25:18  -5.70  -3.56   -12.225512           
iter:  15  18:25:40  -6.96  -3.83   -12.225512           
iter:  16  18:26:03  -6.31  -3.91   -12.225512           
iter:  17  18:26:25  -6.18  -3.95   -12.225512           
iter:  18  18:26:47  -6.02  -3.84   -12.225512           
iter:  19  18:27:10  -7.20  -4.12   -12.225512           
iter:  20  18:27:31  -7.39  -4.43   -12.225512           
iter:  21  18:27:54  -8.72  -5.12   -12.225512           

Converged after 21 iterations.

Dipole moment: (0.000000, 0.000000, -0.367144) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.222955
Potential:       -5.102637
External:        +0.000000
XC:             -11.252182
Entropy (-ST):   -0.000000
Local:           -0.093648
--------------------------
Free energy:    -12.225512
Extrapolated:   -12.225512

 Band  Eigenvalues  Occupancy
    0    -25.47495    2.00000
    1    -12.87277    2.00000
    2     -9.39170    2.00000
    3     -7.14711    2.00000
    4     -1.09803    0.00000
    5      0.17048    0.00000

Fermi level: -4.06718

Gap: 6.049 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.02422
  1 H     0.00000   -0.01245   -0.01136
  2 H     0.00000    0.01245   -0.01136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.307183    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.769330    9.694187    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.230670    9.694187    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  18:28:27  -4.32          -12.225609           
iter:   2  18:28:50  -5.89  -3.26   -12.225607           
iter:   3  18:29:12  -4.96  -3.26   -12.225601           
iter:   4  18:29:35  -5.90  -3.55   -12.225603           
iter:   5  18:29:58  -7.01  -3.47   -12.225600           
iter:   6  18:30:19  -5.71  -3.52   -12.225596           
iter:   7  18:30:41  -7.24  -4.32   -12.225596           
iter:   8  18:31:04  -7.31  -4.37   -12.225596           
iter:   9  18:31:25  -7.58  -4.52   -12.225596           

Converged after 9 iterations.

Dipole moment: (0.000000, 0.000000, -0.367346) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.250971
Potential:       -5.123173
External:        +0.000000
XC:             -11.259561
Entropy (-ST):   -0.000000
Local:           -0.093833
--------------------------
Free energy:    -12.225596
Extrapolated:   -12.225596

 Band  Eigenvalues  Occupancy
    0    -25.47935    2.00000
    1    -12.87206    2.00000
    2     -9.39590    2.00000
    3     -7.14816    2.00000
    4     -1.09746    0.00000
    5      0.17077    0.00000

Fermi level: -4.06718

Gap: 6.051 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.02255
  1 H    -0.00000    0.00333   -0.01596
  2 H     0.00000   -0.00333   -0.01596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.301566    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.766942    9.687444    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.233058    9.687444    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  18:31:59  -3.12          -12.226115           
iter:   2  18:32:19  -4.69  -2.66   -12.226092           
iter:   3  18:32:42  -3.75  -2.66   -12.225994           
iter:   4  18:33:03  -4.76  -2.94   -12.226015           
iter:   5  18:33:25  -5.93  -2.87   -12.225985           
iter:   6  18:33:48  -4.48  -2.91   -12.225906           
iter:   7  18:34:09  -6.02  -3.71   -12.225905           
iter:   8  18:34:31  -6.02  -3.77   -12.225905           
iter:   9  18:34:52  -6.26  -3.85   -12.225905           
iter:  10  18:35:14  -7.90  -4.43   -12.225905           

Converged after 10 iterations.

Dipole moment: (0.000000, 0.000000, -0.368200) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.368750
Potential:       -5.210558
External:        +0.000000
XC:             -11.289785
Entropy (-ST):   -0.000000
Local:           -0.094311
--------------------------
Free energy:    -12.225905
Extrapolated:   -12.225905

 Band  Eigenvalues  Occupancy
    0    -25.49647    2.00000
    1    -12.86877    2.00000
    2     -9.41240    2.00000
    3     -7.15189    2.00000
    4     -1.09499    0.00000
    5      0.17203    0.00000

Fermi level: -4.06718

Gap: 6.057 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.03098
  1 H     0.00000    0.06604   -0.03393
  2 H     0.00000   -0.06604   -0.03393

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.279098    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.757390    9.660472    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.242610    9.660472    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  18:35:46  -1.91          -12.229077           
iter:   2  18:36:07  -3.48  -2.05   -12.228663           
iter:   3  18:36:29  -2.52  -2.05   -12.227066           
iter:   4  18:36:51  -3.57  -2.32   -12.227358           
iter:   5  18:37:13  -4.64  -2.26   -12.226794           
iter:   6  18:37:33  -3.27  -2.31   -12.225539           
iter:   7  18:37:55  -4.81  -3.10   -12.225526           
iter:   8  18:38:18  -4.83  -3.17   -12.225532           
iter:   9  18:38:39  -4.93  -3.27   -12.225523           
iter:  10  18:39:01  -6.55  -3.65   -12.225521           
iter:  11  18:39:22  -6.11  -3.75   -12.225520           
iter:  12  18:39:44  -6.88  -4.28   -12.225520           
iter:  13  18:40:06  -8.13  -4.60   -12.225520           

Converged after 13 iterations.

Dipole moment: (0.000000, 0.000000, -0.371607) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.845252
Potential:       -5.563627
External:        +0.000000
XC:             -11.411298
Entropy (-ST):   -0.000000
Local:           -0.095847
--------------------------
Free energy:    -12.225520
Extrapolated:   -12.225520

 Band  Eigenvalues  Occupancy
    0    -25.56579    2.00000
    1    -12.85432    2.00000
    2     -9.47846    2.00000
    3     -7.16660    2.00000
    4     -1.08626    0.00000
    5      0.17696    0.00000

Fermi level: -4.06718

Gap: 6.080 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000    0.11755
  1 H     0.00000    0.32107   -0.10995
  2 H     0.00000   -0.32107   -0.10995

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.292154    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.762941    9.676146    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.237059    9.676146    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  18:40:37  -2.37          -12.227398           
iter:   2  18:40:59  -3.95  -2.29   -12.227271           
iter:   3  18:41:21  -3.01  -2.30   -12.226734           
iter:   4  18:41:43  -3.99  -2.57   -12.226876           
iter:   5  18:42:04  -5.26  -2.49   -12.226768           
iter:   6  18:42:26  -3.72  -2.51   -12.226255           
iter:   7  18:42:47  -4.86  -3.39   -12.226261           
iter:   8  18:43:07  -5.36  -3.34   -12.226255           
iter:   9  18:43:28  -6.14  -3.53   -12.226256           
iter:  10  18:43:48  -6.23  -3.81   -12.226255           
iter:  11  18:44:08  -6.52  -4.08   -12.226255           
iter:  12  18:44:28  -6.44  -3.99   -12.226255           
iter:  13  18:44:48  -7.42  -4.40   -12.226255           

Converged after 13 iterations.

Dipole moment: (0.000000, 0.000000, -0.369583) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.574327
Potential:       -5.364654
External:        +0.000000
XC:             -11.341434
Entropy (-ST):   -0.000000
Local:           -0.094493
--------------------------
Free energy:    -12.226255
Extrapolated:   -12.226255

 Band  Eigenvalues  Occupancy
    0    -25.52498    2.00000
    1    -12.86271    2.00000
    2     -9.43976    2.00000
    3     -7.15771    2.00000
    4     -1.09093    0.00000
    5      0.17423    0.00000

Fermi level: -4.06718

Gap: 6.067 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.00981
  1 H    -0.00000    0.17206   -0.06469
  2 H    -0.00000   -0.17206   -0.06469

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.139859    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.720376    9.511188    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.279624    9.511188    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  18:45:18  -0.33          -12.329505           
iter:   2  18:45:38  -1.90  -1.25   -12.306891           
iter:   3  18:45:58  -0.85  -1.25   -12.248127           
iter:   4  18:46:18  -2.41  -1.45   -12.220463           
iter:   5  18:46:38  -3.26  -1.49   -12.215927           
iter:   6  18:46:59  -2.17  -1.50   -12.275858           
iter:   7  18:47:19  -1.41  -1.36   -12.165039           
iter:   8  18:47:39  -2.74  -2.13   -12.165769           
iter:   9  18:47:59  -2.90  -2.16   -12.164844           
iter:  10  18:48:19  -4.03  -2.39   -12.164332           
iter:  11  18:48:39  -3.18  -2.48   -12.165327           
iter:  12  18:48:59  -3.08  -2.37   -12.164790           
iter:  13  18:49:20  -3.47  -2.53   -12.164289           
iter:  14  18:49:40  -5.15  -3.15   -12.164269           
iter:  15  18:50:00  -6.16  -3.29   -12.164269           
iter:  16  18:50:20  -5.65  -3.36   -12.164278           
iter:  17  18:50:40  -6.96  -3.39   -12.164275           
iter:  18  18:51:01  -4.89  -3.38   -12.164338           
iter:  19  18:51:21  -4.84  -2.98   -12.164271           
iter:  20  18:51:41  -5.40  -3.51   -12.164272           
iter:  21  18:52:01  -4.85  -3.53   -12.164305           
iter:  22  18:52:21  -5.09  -3.12   -12.164270           
iter:  23  18:52:41  -5.59  -3.93   -12.164270           
iter:  24  18:53:01  -6.68  -4.53   -12.164270           
iter:  25  18:53:21  -7.63  -4.47   -12.164270           

Converged after 25 iterations.

Dipole moment: (0.000000, 0.000000, -0.381200) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +7.082728
Potential:       -7.165792
External:        +0.000000
XC:             -11.982069
Entropy (-ST):   -0.000000
Local:           -0.099138
--------------------------
Free energy:    -12.164270
Extrapolated:   -12.164270

 Band  Eigenvalues  Occupancy
    0    -25.88408    2.00000
    1    -12.85079    2.00000
    2     -9.70094    2.00000
    3     -7.22934    2.00000
    4     -1.03869    0.00000
    5     -0.02214    0.00000

Fermi level: -4.06718

Gap: 6.191 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000    1.34356
  1 H     0.00000    1.49829   -0.62341
  2 H     0.00000   -1.49829   -0.62341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.283882    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.760629    9.667185    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.239371    9.667185    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  18:53:51  -0.34          -12.315360           
iter:   2  18:54:11  -1.91  -1.33   -12.307260           
iter:   3  18:54:31  -1.24  -1.33   -12.243520           
iter:   4  18:54:51  -1.85  -1.72   -12.267089           
iter:   5  18:55:11  -3.09  -1.59   -12.250762           
iter:   6  18:55:31  -2.08  -1.66   -12.226718           
iter:   7  18:55:51  -2.61  -2.37   -12.227324           
iter:   8  18:56:11  -3.32  -2.33   -12.226483           
iter:   9  18:56:31  -4.28  -2.59   -12.226482           
iter:  10  18:56:50  -4.54  -2.98   -12.226444           
iter:  11  18:57:10  -4.77  -3.18   -12.226475           
iter:  12  18:57:30  -4.53  -3.06   -12.226453           
iter:  13  18:57:50  -5.60  -3.52   -12.226447           
iter:  14  18:58:10  -6.36  -4.15   -12.226447           
iter:  15  18:58:30  -7.68  -4.45   -12.226447           

Converged after 15 iterations.

Dipole moment: (0.000000, 0.000000, -0.370443) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.710423
Potential:       -5.463516
External:        +0.000000
XC:             -11.377633
Entropy (-ST):   -0.000000
Local:           -0.095721
--------------------------
Free energy:    -12.226447
Extrapolated:   -12.226447

 Band  Eigenvalues  Occupancy
    0    -25.54364    2.00000
    1    -12.86300    2.00000
    2     -9.45414    2.00000
    3     -7.16128    2.00000
    4     -1.08820    0.00000
    5     -0.02710    0.00000

Fermi level: -4.06718

Gap: 6.073 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000    0.06983
  1 H     0.00000    0.24070   -0.09043
  2 H     0.00000   -0.24070   -0.09043

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.280662    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.761933    9.664321    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.238067    9.664321    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  18:59:00  -3.87          -12.227326           
iter:   2  18:59:20  -5.44  -3.24   -12.227325           
iter:   3  18:59:40  -5.35  -3.23   -12.227315           
iter:   4  19:00:00  -5.69  -3.54   -12.227317           
iter:   5  19:00:20  -5.56  -3.56   -12.227319           
iter:   6  19:00:41  -6.00  -3.62   -12.227316           
iter:   7  19:01:01  -7.38  -4.35   -12.227316           
iter:   8  19:01:21  -6.81  -4.38   -12.227316           
iter:   9  19:01:41  -8.18  -4.51   -12.227316           

Converged after 9 iterations.

Dipole moment: (0.000000, 0.000000, -0.370169) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.636075
Potential:       -5.410083
External:        +0.000000
XC:             -11.358077
Entropy (-ST):   -0.000000
Local:           -0.095231
--------------------------
Free energy:    -12.227316
Extrapolated:   -12.227316

 Band  Eigenvalues  Occupancy
    0    -25.53267    2.00000
    1    -12.86230    2.00000
    2     -9.44645    2.00000
    3     -7.15883    2.00000
    4     -1.09043    0.00000
    5     -0.02716    0.00000

Fermi level: -4.06718

Gap: 6.068 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000    0.04921
  1 H     0.00000    0.20186   -0.07496
  2 H     0.00000   -0.20186   -0.07496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.267786    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.767150    9.652866    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.232850    9.652866    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  19:02:11  -2.67          -12.229885           
iter:   2  19:02:31  -4.22  -2.63   -12.229879           
iter:   3  19:02:51  -4.09  -2.63   -12.229702           
iter:   4  19:03:11  -4.49  -2.95   -12.229734           
iter:   5  19:03:31  -4.61  -2.95   -12.229729           
iter:   6  19:03:51  -5.28  -3.15   -12.229720           
iter:   7  19:04:12  -5.97  -3.72   -12.229720           
iter:   8  19:04:32  -6.02  -3.82   -12.229720           
iter:   9  19:04:52  -6.72  -4.22   -12.229720           
iter:  10  19:05:12  -7.82  -4.06   -12.229720           

Converged after 10 iterations.

Dipole moment: (0.000000, 0.000000, -0.369138) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.336542
Potential:       -5.190810
External:        +0.000000
XC:             -11.279538
Entropy (-ST):   -0.000000
Local:           -0.095914
--------------------------
Free energy:    -12.229720
Extrapolated:   -12.229720

 Band  Eigenvalues  Occupancy
    0    -25.48875    2.00000
    1    -12.85899    2.00000
    2     -9.41587    2.00000
    3     -7.14892    2.00000
    4     -1.09896    0.00000
    5     -0.02741    0.00000

Fermi level: -4.06718

Gap: 6.050 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.06390
  1 H     0.00000    0.04581   -0.01200
  2 H     0.00000   -0.04581   -0.01200

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.232690    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.770762    9.619366    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.229238    9.619366    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  19:05:42  -1.76          -12.235072           
iter:   2  19:06:02  -3.33  -2.08   -12.234767           
iter:   3  19:06:22  -3.14  -2.07   -12.232255           
iter:   4  19:06:43  -3.34  -2.38   -12.232355           
iter:   5  19:07:03  -3.52  -2.46   -12.232403           
iter:   6  19:07:23  -3.67  -2.57   -12.232150           
iter:   7  19:07:44  -4.55  -3.22   -12.232173           
iter:   8  19:08:04  -5.47  -3.07   -12.232145           
iter:   9  19:08:24  -5.05  -3.24   -12.232134           
iter:  10  19:08:45  -6.17  -4.07   -12.232135           
iter:  11  19:09:05  -7.41  -4.00   -12.232134           
iter:  12  19:09:25  -6.69  -4.13   -12.232134           
iter:  13  19:09:46  -7.58  -4.50   -12.232134           

Converged after 13 iterations.

Dipole moment: (0.000000, 0.000000, -0.368587) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.156042
Potential:       -5.057459
External:        +0.000000
XC:             -11.232680
Entropy (-ST):   -0.000000
Local:           -0.098037
--------------------------
Free energy:    -12.232134
Extrapolated:   -12.232134

 Band  Eigenvalues  Occupancy
    0    -25.46378    2.00000
    1    -12.86410    2.00000
    2     -9.39580    2.00000
    3     -7.14455    2.00000
    4     -1.10465    0.00000
    5     -0.02762    0.00000

Fermi level: -4.06718

Gap: 6.040 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.07525
  1 H     0.00000   -0.04935    0.01754
  2 H     0.00000    0.04935    0.01754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.207470    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.770189    9.593895    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.229811    9.593895    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  19:10:16  -2.00          -12.234339           
iter:   2  19:10:36  -3.58  -2.17   -12.234132           
iter:   3  19:10:56  -3.27  -2.17   -12.232485           
iter:   4  19:11:16  -3.41  -2.51   -12.232758           
iter:   5  19:11:36  -3.52  -2.52   -12.232549           
iter:   6  19:11:56  -3.99  -2.73   -12.232394           
iter:   7  19:12:17  -4.75  -3.34   -12.232408           
iter:   8  19:12:37  -5.22  -3.20   -12.232391           
iter:   9  19:12:57  -6.43  -3.69   -12.232391           
iter:  10  19:13:17  -6.58  -3.95   -12.232393           
iter:  11  19:13:37  -7.68  -3.73   -12.232393           
iter:  12  19:13:57  -6.75  -3.73   -12.232392           
iter:  13  19:14:17  -6.62  -3.94   -12.232391           
iter:  14  19:14:37  -7.02  -4.27   -12.232391           
iter:  15  19:14:57  -8.18  -4.80   -12.232391           

Converged after 15 iterations.

Dipole moment: (0.000000, 0.000000, -0.368926) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.183847
Potential:       -5.076998
External:        +0.000000
XC:             -11.241042
Entropy (-ST):   -0.000000
Local:           -0.098197
--------------------------
Free energy:    -12.232391
Extrapolated:   -12.232391

 Band  Eigenvalues  Occupancy
    0    -25.46762    2.00000
    1    -12.86302    2.00000
    2     -9.39867    2.00000
    3     -7.14482    2.00000
    4     -1.10297    0.00000
    5     -0.02760    0.00000

Fermi level: -4.06718

Gap: 6.042 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.00289
  1 H     0.00000   -0.03384    0.01344
  2 H     0.00000    0.03384    0.01344

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.216317    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.770390    9.602831    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.229610    9.602831    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  19:15:27  -2.91          -12.232713           
iter:   2  19:15:47  -4.48  -2.64   -12.232691           
iter:   3  19:16:07  -4.29  -2.63   -12.232507           
iter:   4  19:16:27  -4.29  -2.93   -12.232533           
iter:   5  19:16:47  -4.70  -2.98   -12.232491           
iter:   6  19:17:08  -5.44  -3.32   -12.232490           
iter:   7  19:17:28  -6.05  -3.77   -12.232492           
iter:   8  19:17:48  -5.82  -3.62   -12.232489           
iter:   9  19:18:08  -6.68  -4.17   -12.232489           
iter:  10  19:18:28  -7.28  -4.28   -12.232490           
iter:  11  19:18:48  -6.64  -4.12   -12.232489           
iter:  12  19:19:09  -8.09  -4.53   -12.232489           

Converged after 12 iterations.

Dipole moment: (0.000000, 0.000000, -0.368861) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.178573
Potential:       -5.073701
External:        +0.000000
XC:             -11.238769
Entropy (-ST):   -0.000000
Local:           -0.098592
--------------------------
Free energy:    -12.232489
Extrapolated:   -12.232489

 Band  Eigenvalues  Occupancy
    0    -25.46593    2.00000
    1    -12.86315    2.00000
    2     -9.39752    2.00000
    3     -7.14438    2.00000
    4     -1.10361    0.00000
    5     -0.02761    0.00000

Fermi level: -4.06718

Gap: 6.041 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.02872
  1 H     0.00000   -0.03955    0.01542
  2 H     0.00000    0.03955    0.01542

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.217027    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.769320    9.603248    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.230680    9.603248    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  19:19:38  -4.87          -12.232537           
iter:   2  19:19:58  -6.44  -3.53   -12.232537           
iter:   3  19:20:18  -6.12  -3.55   -12.232534           
iter:   4  19:20:38  -6.65  -4.01   -12.232534           
iter:   5  19:20:59  -8.23  -4.26   -12.232534           

Converged after 5 iterations.

Dipole moment: (0.000000, 0.000000, -0.369205) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.230774
Potential:       -5.114896
External:        +0.000000
XC:             -11.254873
Entropy (-ST):   -0.000000
Local:           -0.093539
--------------------------
Free energy:    -12.232534
Extrapolated:   -12.232534

 Band  Eigenvalues  Occupancy
    0    -25.47464    2.00000
    1    -12.86380    2.00000
    2     -9.40350    2.00000
    3     -7.14605    2.00000
    4     -1.10195    0.00000
    5     -0.02757    0.00000

Fermi level: -4.06718

Gap: 6.044 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.00156
  1 H    -0.00000   -0.00980    0.00330
  2 H     0.00000    0.00980    0.00330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.219896    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.768703    9.605878    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.231297    9.605878    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  19:21:28  -3.98          -12.232528           
iter:   2  19:21:48  -5.55  -3.26   -12.232528           
iter:   3  19:22:08  -5.38  -3.26   -12.232518           
iter:   4  19:22:29  -5.92  -3.58   -12.232519           
iter:   5  19:22:49  -5.55  -3.61   -12.232523           
iter:   6  19:23:09  -5.75  -3.55   -12.232519           
iter:   7  19:23:29  -6.76  -4.49   -12.232519           
iter:   8  19:23:49  -7.37  -4.35   -12.232519           
iter:   9  19:24:09  -7.33  -4.31   -12.232519           
iter:  10  19:24:29  -8.47  -5.07   -12.232519           

Converged after 10 iterations.

Dipole moment: (0.000000, 0.000000, -0.369279) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.270294
Potential:       -5.141169
External:        +0.000000
XC:             -11.263121
Entropy (-ST):   -0.000000
Local:           -0.098522
--------------------------
Free energy:    -12.232519
Extrapolated:   -12.232519

 Band  Eigenvalues  Occupancy
    0    -25.47987    2.00000
    1    -12.86389    2.00000
    2     -9.40817    2.00000
    3     -7.14770    2.00000
    4     -1.10138    0.00000
    5     -0.02756    0.00000

Fermi level: -4.06718

Gap: 6.046 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.00208
  1 H     0.00000    0.00945   -0.00290
  2 H     0.00000   -0.00945   -0.00290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.217676    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.769181    9.603842    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.230819    9.603842    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  19:24:59  -4.19          -12.232542           
iter:   2  19:25:19  -5.75  -3.35   -12.232541           
iter:   3  19:25:39  -5.63  -3.34   -12.232534           
iter:   4  19:25:59  -5.96  -3.65   -12.232535           
iter:   5  19:26:19  -5.89  -3.71   -12.232536           
iter:   6  19:26:39  -6.08  -3.73   -12.232534           
iter:   7  19:26:59  -6.99  -4.60   -12.232534           
iter:   8  19:27:19  -7.84  -4.44   -12.232534           

Converged after 8 iterations.

Dipole moment: (0.000000, 0.000000, -0.369218) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.249335
Potential:       -5.125056
External:        +0.000000
XC:             -11.257585
Entropy (-ST):   -0.000000
Local:           -0.099228
--------------------------
Free energy:    -12.232534
Extrapolated:   -12.232534

 Band  Eigenvalues  Occupancy
    0    -25.47553    2.00000
    1    -12.86355    2.00000
    2     -9.40447    2.00000
    3     -7.14619    2.00000
    4     -1.10181    0.00000
    5     -0.02757    0.00000

Fermi level: -4.06718

Gap: 6.044 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.00481
  1 H     0.00000   -0.00392    0.00206
  2 H     0.00000    0.00392    0.00206

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.217729    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.769169    9.603891    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.230831    9.603891    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  19:27:48  -6.64          -12.232534           
iter:   2  19:28:08  -8.13  -4.36   -12.232534           
iter:   3  19:28:28  -7.31  -4.36   -12.232534           
iter:   4  19:28:49  -8.85  -5.09   -12.232534           

Converged after 4 iterations.

Dipole moment: (0.000000, 0.000000, -0.369168) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.246636
Potential:       -5.123936
External:        +0.000000
XC:             -11.257062
Entropy (-ST):   -0.000000
Local:           -0.098172
--------------------------
Free energy:    -12.232534
Extrapolated:   -12.232534

 Band  Eigenvalues  Occupancy
    0    -25.47605    2.00000
    1    -12.86388    2.00000
    2     -9.40499    2.00000
    3     -7.14668    2.00000
    4     -1.10184    0.00000
    5     -0.02757    0.00000

Fermi level: -4.06718

Gap: 6.045 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.00602
  1 H     0.00000   -0.00360    0.00170
  2 H     0.00000    0.00360    0.00170

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.217678    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.769180    9.603844    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.230820    9.603844    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  19:29:18  -7.23          -12.232534           
iter:   2  19:29:38  -8.74  -4.75   -12.232534           
iter:   3  19:29:58  -8.70  -4.74   -12.232534           

Converged after 3 iterations.

Dipole moment: (0.000000, 0.000000, -0.369116) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.242999
Potential:       -5.120210
External:        +0.000000
XC:             -11.256179
Entropy (-ST):   -0.000000
Local:           -0.099144
--------------------------
Free energy:    -12.232534
Extrapolated:   -12.232534

 Band  Eigenvalues  Occupancy
    0    -25.47649    2.00000
    1    -12.86435    2.00000
    2     -9.40542    2.00000
    3     -7.14720    2.00000
    4     -1.10192    0.00000
    5     -0.02757    0.00000

Fermi level: -4.06718

Gap: 6.045 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.00656
  1 H     0.00000   -0.00354    0.00089
  2 H     0.00000    0.00354    0.00089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.217676    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.769181    9.603842    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.230819    9.603842    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  19:30:28  -7.14          -12.232534           
iter:   2  19:30:48  -8.66  -4.39   -12.232534           
iter:   3  19:31:09  -6.97  -4.42   -12.232534           
iter:   4  19:31:29  -7.61  -4.39   -12.232534           

Converged after 4 iterations.

Dipole moment: (0.000000, 0.000000, -0.369158) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.245516
Potential:       -5.122770
External:        +0.000000
XC:             -11.256746
Entropy (-ST):   -0.000000
Local:           -0.098534
--------------------------
Free energy:    -12.232534
Extrapolated:   -12.232534

 Band  Eigenvalues  Occupancy
    0    -25.47608    2.00000
    1    -12.86400    2.00000
    2     -9.40502    2.00000
    3     -7.14678    2.00000
    4     -1.10187    0.00000
    5     -0.02757    0.00000

Fermi level: -4.06718

Gap: 6.045 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.00604
  1 H     0.00000   -0.00383    0.00162
  2 H     0.00000    0.00383    0.00162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.217676    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.769181    9.603842    ( 0.0000,  0.0000,  0.0000)
   2 H     10.000000    9.230819    9.603842    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson
iter:   1  19:31:58  -8.23          -12.232534           
iter:   2  19:32:18  -9.36  -5.31   -12.232534           
iter:   3  19:32:38  -8.81  -5.29   -12.232534           

Converged after 3 iterations.

Dipole moment: (0.000000, 0.000000, -0.369165) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2068.317066)

Kinetic:         +4.247852
Potential:       -5.124733
External:        +0.000000
XC:             -11.257139
Entropy (-ST):   -0.000000
Local:           -0.098515
--------------------------
Free energy:    -12.232534
Extrapolated:   -12.232534

 Band  Eigenvalues  Occupancy
    0    -25.47582    2.00000
    1    -12.86379    2.00000
    2     -9.40477    2.00000
    3     -7.14652    2.00000
    4     -1.10183    0.00000
    5     -0.02757    0.00000

Fermi level: -4.06718

Gap: 6.045 eV
Transition (v -> c):
  (s=0, k=0, n=3, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=4, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.00560
  1 H     0.00000   -0.00401    0.00176
  2 H     0.00000    0.00401    0.00176

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    70.310    66.016   1.1% |
 Symmetrize density:                         4.295     4.295   0.1% |
Forces:                                    158.515   158.515   2.7% ||
Hamiltonian:                               249.625     3.261   0.1% |
 Atomic:                                     5.788     0.059   0.0% |
  XC Correction:                             5.730     5.730   0.1% |
 Calculate atomic Hamiltonians:             23.821    23.821   0.4% |
 Communicate:                                0.000     0.000   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    2.369     2.369   0.0% |
 XC 3D grid:                               214.385   214.385   3.7% ||
LCAO initialization:                         1.342     0.217   0.0% |
 LCAO eigensolver:                           0.014     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.001     0.001   0.0% |
  Distribute overlap matrix:                 0.000     0.000   0.0% |
  Orbital Layouts:                           0.002     0.002   0.0% |
  Potential matrix:                          0.010     0.010   0.0% |
 LCAO to grid:                               1.046     1.046   0.0% |
 Set positions (LCAO WFS):                   0.065     0.009   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.018     0.018   0.0% |
  ST tci:                                    0.005     0.005   0.0% |
  mktci:                                     0.028     0.028   0.0% |
PWDescriptor:                                0.263     0.263   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                5228.411     0.461   0.0% |
 Davidson:                                1554.256    80.946   1.4% ||
  Apply H:                                 354.738   352.859   6.1% |-|
   HMM T:                                    1.879     1.879   0.0% |
  Subspace diag:                           374.605     0.089   0.0% |
   calc_h_matrix:                          368.104     3.346   0.1% |
    Apply H:                               364.758   362.510   6.3% |--|
     HMM T:                                  2.248     2.248   0.0% |
   diagonalize:                              0.126     0.126   0.0% |
   rotate_psi:                               6.286     6.286   0.1% |
  calc. matrices:                          732.735    19.163   0.3% |
   Apply H:                                713.572   709.791  12.3% |----|
    HMM T:                                   3.781     3.781   0.1% |
  diagonalize:                               0.297     0.297   0.0% |
  rotate_psi:                               10.935    10.935   0.2% |
 Density:                                  909.119     0.019   0.0% |
  Atomic density matrices:                   0.730     0.730   0.0% |
  Mix:                                     666.540   666.540  11.5% |----|
  Multipole moments:                         0.171     0.171   0.0% |
  Pseudo density:                          241.658   191.599   3.3% ||
   Symmetrize density:                      50.058    50.058   0.9% |
 Hamiltonian:                             2762.823    38.999   0.7% |
  Atomic:                                   66.823     0.672   0.0% |
   XC Correction:                           66.151    66.151   1.1% |
  Calculate atomic Hamiltonians:           266.429   266.429   4.6% |-|
  Communicate:                               0.005     0.005   0.0% |
  Poisson:                                  25.950    25.950   0.4% |
  XC 3D grid:                             2364.616  2364.616  40.8% |---------------|
 Orthonormalize:                             1.753     0.009   0.0% |
  calc_s_matrix:                             0.158     0.158   0.0% |
  inverse-cholesky:                          0.008     0.008   0.0% |
  projections:                               1.289     1.289   0.0% |
  rotate_psi_s:                              0.289     0.289   0.0% |
Set symmetry:                                0.013     0.013   0.0% |
Other:                                      85.441    85.441   1.5% ||
-------------------------------------------------------------------
Total:                                              5793.955 100.0%

Date: Fri Jan 29 19:32:46 2021
