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

User:   jack@jacksdebian
Date:   Fri Jan 29 17:55:56 2021
Arch:   x86_64
Pid:    20778
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

C-setup:
  name: Carbon
  id: 5e1162da8ccece2d28d8b78a977ec463
  Z: 6.0
  valence: 4
  core: 2
  charge: 0.0
  file: /home/jack/.local/lib/python3.7/site-packages/gpaw-setups/gpaw-setups-0.9.20000/C.RPBE.gz
  compensation charges: gauss, rc=0.20, lmax=2
  cutoffs: 1.14(filt), 1.14(core),
  valence states:
                energy  radius
    2s(2.00)   -13.815   0.635
    2p(2.00)    -5.254   0.635
    *s          13.396   0.635
    *p          21.957   0.635
    *d           0.000   0.635

  Using partial waves for C as LCAO basis

Reference energy: -3072.330161

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): 8

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

  (-1  0  0)  (-1  0  0)
  ( 0  1  0)  ( 0 -1  0)
  ( 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: 410.82 MiB
  Calculator: 607.29 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: 51.98 MiB
      Arrays psit_nG: 8.86 MiB
      Eigensolver: 14.40 MiB
      Projections: 0.00 MiB
      Projectors: 10.52 MiB
      PW-descriptor: 18.19 MiB

Total number of cores used: 1

Number of atoms: 2
Number of atomic orbitals: 8
Number of bands in calculation: 8
Number of valence electrons: 10
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

             .------------------------------------------------.  
            /|                                                |  
           / |                                                |  
          /  |                                                |  
         /   |                                                |  
        /    |                                                |  
       /     |                                                |  
      /      |                                                |  
     /       |                                                |  
    /        |                                                |  
   /         |                                                |  
  /          |                                                |  
 *           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                 O                              |  
 |           |                 C                              |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           .------------------------------------------------.  
 |          /                                                /   
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 | /                                                /            
 |/                                                /             
 *------------------------------------------------*              

Positions:
   0 O     10.000000   10.000000   10.575170    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.000000    9.424830    ( 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  17:57:04                 -13.292314           
iter:   2  17:57:37  -1.15  -0.92   -13.269122           
iter:   3  17:58:10  -1.52  -0.95   -12.954209           
iter:   4  17:58:42  -1.96  -1.20   -12.900755           
iter:   5  17:59:15  -1.69  -1.41   -12.866618           
iter:   6  17:59:47  -2.82  -1.74   -12.868354           
iter:   7  18:00:21  -2.54  -1.73   -12.848021           
iter:   8  18:00:53  -3.46  -2.37   -12.847086           
iter:   9  18:01:22  -4.94  -2.78   -12.847038           
iter:  10  18:01:57  -4.43  -2.84   -12.847162           
iter:  11  18:02:28  -4.79  -2.91   -12.847052           
iter:  12  18:02:58  -6.01  -3.62   -12.847053           
iter:  13  18:03:31  -6.30  -3.61   -12.847052           
iter:  14  18:04:01  -6.35  -3.70   -12.847051           
iter:  15  18:04:34  -7.45  -4.01   -12.847051           

Converged after 15 iterations.

Dipole moment: (0.000000, 0.000000, 0.037375) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3072.330161)

Kinetic:         +5.685328
Potential:       -8.391288
External:        +0.000000
XC:             -10.040185
Entropy (-ST):   -0.000000
Local:           -0.100905
--------------------------
Free energy:    -12.847051
Extrapolated:   -12.847051

 Band  Eigenvalues  Occupancy
    0    -29.28111    2.00000
    1    -14.18280    2.00000
    2    -11.55663    2.00000
    3    -11.55663    2.00000
    4     -9.01806    2.00000
    5     -2.08044    0.00000
    6     -2.08044    0.00000
    7     -0.22855    0.00000

Fermi level: -6.32658

Gap: 6.938 eV
Transition (v -> c):
  (s=0, k=0, n=4, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=5, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000    0.03413
  1 C     0.00000    0.00000    0.04770

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.578583    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.000000    9.429600    ( 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  18:05:23  -3.30          -12.847370           
iter:   2  18:05:54  -4.72  -2.91   -12.847346           
iter:   3  18:06:24  -4.74  -2.96   -12.847291           
iter:   4  18:06:56  -6.37  -3.26   -12.847281           
iter:   5  18:07:27  -5.94  -3.34   -12.847274           
iter:   6  18:08:00  -6.40  -3.59   -12.847273           
iter:   7  18:08:28  -7.13  -4.06   -12.847272           
iter:   8  18:08:54  -7.78  -4.40   -12.847272           

Converged after 8 iterations.

Dipole moment: (0.000000, 0.000000, 0.038316) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3072.330161)

Kinetic:         +5.863477
Potential:       -8.535152
External:        +0.000000
XC:             -10.075839
Entropy (-ST):   -0.000000
Local:           -0.099758
--------------------------
Free energy:    -12.847272
Extrapolated:   -12.847272

 Band  Eigenvalues  Occupancy
    0    -29.30057    2.00000
    1    -14.18233    2.00000
    2    -11.56822    2.00000
    3    -11.56822    2.00000
    4     -9.01520    2.00000
    5     -2.06785    0.00000
    6     -2.06785    0.00000
    7     -0.22840    0.00000

Fermi level: -6.32658

Gap: 6.947 eV
Transition (v -> c):
  (s=0, k=0, n=4, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=5, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O    -0.00000    0.00000    0.18004
  1 C     0.00000    0.00000   -0.10381

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.705597    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.000000    9.552708    ( 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  18:09:33  -0.42          -12.916793           
iter:   2  18:09:59  -1.90  -1.51   -12.899278           
iter:   3  18:10:28  -1.87  -1.56   -12.855344           
iter:   4  18:10:55  -3.22  -1.85   -12.846838           
iter:   5  18:11:24  -3.22  -1.96   -12.842223           
iter:   6  18:11:49  -3.62  -2.34   -12.841626           
iter:   7  18:12:17  -5.06  -2.84   -12.841628           
iter:   8  18:12:44  -4.78  -2.91   -12.841624           
iter:   9  18:13:11  -6.06  -3.40   -12.841619           
iter:  10  18:13:40  -7.32  -3.59   -12.841619           
iter:  11  18:14:05  -6.15  -3.61   -12.841620           
iter:  12  18:14:34  -6.70  -3.81   -12.841619           
iter:  13  18:14:59  -8.18  -4.34   -12.841619           

Converged after 13 iterations.

Dipole moment: (0.000000, 0.000000, 0.036329) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3072.330161)

Kinetic:         +5.330257
Potential:       -8.107556
External:        +0.000000
XC:              -9.964733
Entropy (-ST):   -0.000000
Local:           -0.099587
--------------------------
Free energy:    -12.841619
Extrapolated:   -12.841619

 Band  Eigenvalues  Occupancy
    0    -29.24588    2.00000
    1    -14.18387    2.00000
    2    -11.53601    2.00000
    3    -11.53601    2.00000
    4     -9.02264    2.00000
    5     -2.10480    0.00000
    6     -2.10480    0.00000
    7     -0.22765    0.00000

Fermi level: -6.32658

Gap: 6.918 eV
Transition (v -> c):
  (s=0, k=0, n=4, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=5, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.36414
  1 C     0.00000    0.00000    0.32153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.603017    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.000000    9.453282    ( 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  18:15:38  -0.61          -12.879823           
iter:   2  18:16:03  -2.00  -1.66   -12.873013           
iter:   3  18:16:30  -2.17  -1.72   -12.854641           
iter:   4  18:16:58  -3.88  -2.04   -12.851858           
iter:   5  18:17:24  -3.51  -2.09   -12.849456           
iter:   6  18:17:52  -3.77  -2.29   -12.848596           
iter:   7  18:18:18  -4.75  -2.79   -12.848533           
iter:   8  18:18:45  -5.07  -3.13   -12.848542           
iter:   9  18:19:14  -5.60  -3.40   -12.848534           
iter:  10  18:19:40  -6.37  -3.52   -12.848530           
iter:  11  18:20:07  -6.72  -3.84   -12.848530           
iter:  12  18:20:33  -8.14  -4.40   -12.848530           

Converged after 12 iterations.

Dipole moment: (0.000000, 0.000000, 0.037798) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3072.330161)

Kinetic:         +5.787405
Potential:       -8.475975
External:        +0.000000
XC:             -10.058070
Entropy (-ST):   -0.000000
Local:           -0.101890
--------------------------
Free energy:    -12.848530
Extrapolated:   -12.848530

 Band  Eigenvalues  Occupancy
    0    -29.28898    2.00000
    1    -14.18351    2.00000
    2    -11.56111    2.00000
    3    -11.56111    2.00000
    4     -9.01645    2.00000
    5     -2.07443    0.00000
    6     -2.07443    0.00000
    7     -0.22848    0.00000

Fermi level: -6.32658

Gap: 6.942 eV
Transition (v -> c):
  (s=0, k=0, n=4, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=5, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000    0.04784
  1 C     0.00000    0.00000   -0.03012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 O     10.000000   10.000000   10.610428    ( 0.0000,  0.0000,  0.0000)
   1 C     10.000000   10.000000    9.460394    ( 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  18:21:13  -2.86          -12.848814           
iter:   2  18:21:39  -4.29  -2.76   -12.848763           
iter:   3  18:22:09  -4.35  -2.82   -12.848642           
iter:   4  18:22:34  -5.91  -3.13   -12.848615           
iter:   5  18:23:01  -5.77  -3.24   -12.848600           
iter:   6  18:23:29  -6.23  -3.56   -12.848599           
iter:   7  18:23:55  -7.40  -4.04   -12.848599           
iter:   8  18:24:23  -7.67  -4.30   -12.848599           

Converged after 8 iterations.

Dipole moment: (0.000000, 0.000000, 0.037804) |e|*Ang

Energy contributions relative to reference atoms: (reference = -3072.330161)

Kinetic:         +5.745291
Potential:       -8.442344
External:        +0.000000
XC:             -10.049329
Entropy (-ST):   -0.000000
Local:           -0.102216
--------------------------
Free energy:    -12.848599
Extrapolated:   -12.848599

 Band  Eigenvalues  Occupancy
    0    -29.28517    2.00000
    1    -14.18432    2.00000
    2    -11.55897    2.00000
    3    -11.55897    2.00000
    4     -9.01724    2.00000
    5     -2.07756    0.00000
    6     -2.07756    0.00000
    7     -0.22848    0.00000

Fermi level: -6.32658

Gap: 6.940 eV
Transition (v -> c):
  (s=0, k=0, n=4, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=5, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O    -0.00000    0.00000   -0.00206
  1 C     0.00000    0.00000   -0.00112

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.905    17.143   1.0% |
 Symmetrize density:                         1.762     1.762   0.1% |
Forces:                                     44.174    44.174   2.6% ||
Hamiltonian:                                69.183     1.016   0.1% |
 Atomic:                                     1.601     0.014   0.0% |
  XC Correction:                             1.587     1.587   0.1% |
 Calculate atomic Hamiltonians:              4.504     4.504   0.3% |
 Communicate:                                0.000     0.000   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.740     0.740   0.0% |
 XC 3D grid:                                61.321    61.321   3.6% ||
LCAO initialization:                         2.027     0.491   0.0% |
 LCAO eigensolver:                           0.018     0.002   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:                          0.014     0.014   0.0% |
 LCAO to grid:                               1.475     1.475   0.1% |
 Set positions (LCAO WFS):                   0.043     0.003   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.013     0.013   0.0% |
  ST tci:                                    0.007     0.007   0.0% |
  mktci:                                     0.015     0.015   0.0% |
PWDescriptor:                                0.206     0.206   0.0% |
Redistribute:                                0.010     0.010   0.0% |
SCF-cycle:                                1536.044     0.146   0.0% |
 Davidson:                                 593.064    25.889   1.5% ||
  Apply H:                                 136.344   135.575   7.9% |--|
   HMM T:                                    0.769     0.769   0.0% |
  Subspace diag:                           143.970     0.025   0.0% |
   calc_h_matrix:                          141.418     1.290   0.1% |
    Apply H:                               140.128   139.324   8.1% |--|
     HMM T:                                  0.804     0.804   0.0% |
   diagonalize:                              0.039     0.039   0.0% |
   rotate_psi:                               2.488     2.488   0.1% |
  calc. matrices:                          282.359     7.773   0.5% |
   Apply H:                                274.586   273.032  15.9% |-----|
    HMM T:                                   1.554     1.554   0.1% |
  diagonalize:                               0.087     0.087   0.0% |
  rotate_psi:                                4.414     4.414   0.3% |
 Density:                                  253.221     0.005   0.0% |
  Atomic density matrices:                   0.192     0.192   0.0% |
  Mix:                                     156.864   156.864   9.1% |---|
  Multipole moments:                         0.035     0.035   0.0% |
  Pseudo density:                           96.126    73.772   4.3% |-|
   Symmetrize density:                      22.354    22.354   1.3% ||
 Hamiltonian:                              688.964    10.489   0.6% |
  Atomic:                                   16.629     0.164   0.0% |
   XC Correction:                           16.465    16.465   1.0% |
  Calculate atomic Hamiltonians:            47.030    47.030   2.7% ||
  Communicate:                               0.001     0.001   0.0% |
  Poisson:                                   6.771     6.771   0.4% |
  XC 3D grid:                              608.044   608.044  35.4% |-------------|
 Orthonormalize:                             0.649     0.003   0.0% |
  calc_s_matrix:                             0.065     0.065   0.0% |
  inverse-cholesky:                          0.006     0.006   0.0% |
  projections:                               0.438     0.438   0.0% |
  rotate_psi_s:                              0.138     0.138   0.0% |
Set symmetry:                                0.020     0.020   0.0% |
Other:                                      45.137    45.137   2.6% ||
-------------------------------------------------------------------
Total:                                              1715.705 100.0%

Date: Fri Jan 29 18:24:32 2021
