
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  19.8.1
 |___|_|             

User:   thorkong@node048.cluster
Date:   Tue Apr 12 21:27:22 2022
Arch:   x86_64
Pid:    38956
Python: 3.6.12
gpaw:   /software/kemi/gpaw/19.8.1/gpaw
_gpaw:  /software/kemi/gpaw/19.8.1/bin/gpaw-python
ase:    /software/kemi/ase/3.19.0/ase (version 3.19.0)
numpy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1)
scipy:  /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1)
libxc:  4.2.3
units:  Angstrom and eV
cores:  32

Input parameters:
  basis: dzp
  kpts: [4 4 1]
  mode: {ecut: 600.0,
         gammacentered: False,
         name: pw}
  xc: BEEF-vdW

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

Initialize ...

Cu-setup:
  name: Copper
  id: f1c4d45d90492f1bbfdcb091e8418fdf
  Z: 29
  valence: 11
  core: 18
  charge: 0.0
  file: /software/kemi/gpaw-setups/0.9.20000/Cu.PBE.gz
  compensation charges: gauss, rc=0.33, lmax=2
  cutoffs: 2.06(filt), 2.43(core),
  valence states:
                energy  radius
    4s(1.00)    -4.609   1.164
    4p(0.00)    -0.698   1.164
    3d(10.00)    -5.039   1.058
    *s          22.603   1.164
    *p          26.513   1.164
    *d          22.172   1.058

  LCAO basis set for Cu:
    Name: dzp
    File: /software/kemi/gpaw-setups/0.9.20000/Cu.dzp.basis.gz
    Number of radial functions: 5
    Number of spherical harmonics: 15
      l=0, rc=8.9688 Bohr: 4s-sz confined orbital
      l=2, rc=5.1719 Bohr: 3d-sz confined orbital
      l=0, rc=5.3281 Bohr: 4s-dz split-valence wave
      l=2, rc=3.1406 Bohr: 3d-dz split-valence wave
      l=1, rc=8.9688 Bohr: p-type Gaussian polarization

Reference energy: -2161029.688374

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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): 2

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

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
4 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000    0.12500000    0.00000000          4/16
   1:     0.12500000    0.37500000    0.00000000          4/16
   2:     0.37500000    0.12500000    0.00000000          4/16
   3:     0.37500000    0.37500000    0.00000000          4/16

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 44425, 44535
  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 

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

Densities:
  Coarse grid: 30*42*196 grid
  Fine grid: 60*84*392 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 60*84*392 grid
  Using the BEEF-vdW Exchange-Correlation functional
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 177.41 MiB
  Calculator: 484.77 MiB
    Density: 14.42 MiB
      Arrays: 6.13 MiB
      Localized functions: 5.88 MiB
      Mixer: 2.40 MiB
    Hamiltonian: 4.13 MiB
      Arrays: 4.01 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.12 MiB
    Wavefunctions: 466.22 MiB
      Arrays psit_nG: 218.14 MiB
      Eigensolver: 237.27 MiB
      Projections: 0.53 MiB
      Projectors: 0.64 MiB
      PW-descriptor: 9.65 MiB

Total number of cores used: 32
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 8

Number of atoms: 48
Number of atomic orbitals: 720
Number of bands in calculation: 321
Bands to converge: occupied states only
Number of valence electrons: 528

... initialized

Initializing position-dependent things.

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

      .------------.  
     /|            |  
    / |            |  
   /  |            |  
  /   |            |  
 *    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |  Cu    Cu  |  
 |    |            |  
 |    |            |  
 |  CuCu   CuCu    |  
 |    |  Cu    Cu  |  
 |    |            |  
 |Cu  CuCu   Cu    |  
 |  Cu|  CuCu  Cu  |  
 |    |            |  
 |Cu  CuCu   Cu    |  
 |  Cu|  CuCu  Cu  |  
 |    |            |  
 |Cu  | Cu         |  
 |  CuCu CuCuCuCu  |  
 |    |            |  
 |Cu  | Cu         |  
 |  CuCu CuCuCuCu  |  
 |    |            |  
 |    |            |  
 |CuCuCuCu CuCu    |  
 |    |            |  
 |    |            |  
 |Cu  | Cu         |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    .------------.  
 |   /            /   
 |  /            /    
 | /            /     
 |/            /      
 *------------*       

Positions:
   0 Cu     2.893960    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585459    1.850500   11.308501    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202462    1.850500   11.308501    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.276958    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276958    0.000000   12.617002    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202462    1.850500   13.925503    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585459    1.850500   13.925503    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893960    0.000000   12.617002    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893960    0.000000   15.234004    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585459    1.850500   16.542505    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202462    1.850500   16.542505    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276958    0.000000   15.234004    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.276958    0.000000   17.851007    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202462    1.850500   19.159508    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585459    1.850500   19.159508    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893960    0.000000   17.851007    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893960    0.000000   20.468009    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585459    1.850500   21.776510    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202462    1.850500   21.776510    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276958    0.000000   20.468009    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276958    0.000000   23.085011    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202462    1.850500   24.393512    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585459    1.850500   24.393512    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893960    0.000000   23.085011    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.893960    3.701000   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585459    5.551500   11.308501    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202462    5.551500   11.308501    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.276958    3.701000   10.000000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276958    3.701000   12.617002    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202462    5.551500   13.925503    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585459    5.551500   13.925503    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893960    3.701000   12.617002    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893960    3.701000   15.234004    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585459    5.551500   16.542505    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202462    5.551500   16.542505    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276958    3.701000   15.234004    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276958    3.701000   17.851007    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202462    5.551500   19.159508    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585459    5.551500   19.159508    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893960    3.701000   17.851007    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893960    3.701000   20.468009    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585459    5.551500   21.776510    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202462    5.551500   21.776510    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276958    3.701000   20.468009    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.276958    3.701000   23.085011    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202462    5.551500   24.393512    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585459    5.551500   24.393512    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893960    3.701000   23.085011    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    5.234004    0.000000    0.000000    30     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   5.234004   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:28:13  +0.11   +inf  -3659.374198    3             
iter:   2  21:28:30  -1.64  -1.21  -3649.785010    35            
iter:   3  21:28:47  -1.00  -1.28  -3647.279187    35            
iter:   4  21:29:05  -1.30  -1.44  -3636.294571    34            
iter:   5  21:29:22  -2.37  -1.65  -3636.223324    3             
iter:   6  21:29:39  -1.73  -1.67  -3642.934615    36            
iter:   7  21:29:57  -2.15  -1.73  -3635.705357    4             
iter:   8  21:30:14  -2.76  -1.99  -3635.507726    3             
iter:   9  21:30:32  -3.03  -1.96  -3634.612980    4             
iter:  10  21:30:49  -3.19  -2.11  -3634.735679    3             
iter:  11  21:31:06  -3.60  -2.15  -3634.711970    3             
iter:  12  21:31:23  -2.89  -2.26  -3634.279253    4             
iter:  13  21:31:40  -2.97  -2.48  -3634.126103    4             
iter:  14  21:31:58  -3.37  -2.62  -3634.079570    3             
iter:  15  21:32:15  -4.50  -2.91  -3634.053382    3             
iter:  16  21:32:33  -5.06  -3.22  -3634.051838    3             
iter:  17  21:32:50  -5.23  -3.27  -3634.052672    3             
iter:  18  21:33:08  -5.52  -3.28  -3634.051752    3             
iter:  19  21:33:24  -4.53  -3.31  -3634.057112    3             
iter:  20  21:33:42  -5.94  -3.18  -3634.055449    2             
iter:  21  21:34:00  -4.97  -3.23  -3634.050201    2             
iter:  22  21:34:16  -5.37  -3.48  -3634.050398    2             
iter:  23  21:34:34  -5.07  -3.51  -3634.049491    3             
iter:  24  21:34:52  -6.41  -3.76  -3634.049384    2             
iter:  25  21:35:08  -6.07  -3.79  -3634.048838    2             
iter:  26  21:35:26  -6.47  -4.13  -3634.048803    2             
iter:  27  21:35:44  -7.09  -4.26  -3634.048788    2             
iter:  28  21:36:01  -7.46  -4.44  -3634.048788    2             

Converged after 28 iterations.

Dipole moment: (-46.934294, 0.000000, 0.000633) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2161029.688374)

Kinetic:       +327.006210
Potential:     -368.881427
External:        +0.000000
XC:            -3591.193777
Entropy (-ST):   -0.553585
Local:           -0.703001
--------------------------
Free energy:   -3634.325581
Extrapolated:  -3634.048788

Fermi level: 0.74376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   262      0.55647    0.43340
  0   263      0.68615    0.32009
  0   264      0.70416    0.29886
  0   265      0.87592    0.10528

  1   262      0.72170    0.27747
  1   263      0.72292    0.27596
  1   264      0.97740    0.04408
  1   265      1.40226    0.00069


No gap

Forces in eV/Ang:
  0 Cu    0.00048    0.00000    0.27304
  1 Cu    0.00020   -0.00000   -0.27059
  2 Cu    0.00020   -0.00000   -0.27059
  3 Cu    0.00048    0.00000    0.27304
  4 Cu    0.00034    0.00000   -0.03861
  5 Cu    0.00011    0.00000   -0.03171
  6 Cu    0.00011   -0.00000   -0.03171
  7 Cu    0.00034    0.00000   -0.03861
  8 Cu    0.00025    0.00000    0.00805
  9 Cu    0.00005   -0.00000   -0.02456
 10 Cu    0.00005    0.00000   -0.02456
 11 Cu    0.00025    0.00000    0.00805
 12 Cu    0.00023    0.00000    0.02336
 13 Cu    0.00007   -0.00000   -0.00972
 14 Cu    0.00007   -0.00000   -0.00972
 15 Cu    0.00023    0.00000    0.02336
 16 Cu    0.00029    0.00000    0.02790
 17 Cu    0.00016   -0.00000    0.03644
 18 Cu    0.00016   -0.00000    0.03644
 19 Cu    0.00029    0.00000    0.02790
 20 Cu    0.00038    0.00000    0.26557
 21 Cu    0.00026    0.00000   -0.27258
 22 Cu    0.00026    0.00000   -0.27259
 23 Cu    0.00038    0.00000    0.26557
 24 Cu    0.00048    0.00000    0.27304
 25 Cu    0.00020    0.00000   -0.27059
 26 Cu    0.00020    0.00000   -0.27059
 27 Cu    0.00048    0.00000    0.27304
 28 Cu    0.00034    0.00000   -0.03861
 29 Cu    0.00011   -0.00000   -0.03171
 30 Cu    0.00011    0.00000   -0.03171
 31 Cu    0.00034    0.00000   -0.03861
 32 Cu    0.00025    0.00000    0.00805
 33 Cu    0.00005    0.00000   -0.02456
 34 Cu    0.00005   -0.00000   -0.02456
 35 Cu    0.00025    0.00000    0.00805
 36 Cu    0.00023    0.00000    0.02336
 37 Cu    0.00007    0.00000   -0.00972
 38 Cu    0.00007    0.00000   -0.00972
 39 Cu    0.00023    0.00000    0.02336
 40 Cu    0.00029    0.00000    0.02790
 41 Cu    0.00016    0.00000    0.03644
 42 Cu    0.00016    0.00000    0.03644
 43 Cu    0.00029    0.00000    0.02790
 44 Cu    0.00038    0.00000    0.26557
 45 Cu    0.00026   -0.00000   -0.27258
 46 Cu    0.00026   -0.00000   -0.27259
 47 Cu    0.00038    0.00000    0.26557

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------.  
     /|            |  
    / |            |  
   /  |            |  
  /   |            |  
 *    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |  Cu    Cu  |  
 |    |            |  
 |    |            |  
 |  CuCu   CuCu    |  
 |    |  Cu    Cu  |  
 |    |            |  
 |Cu  CuCu   Cu    |  
 |  Cu|  CuCu  Cu  |  
 |    |            |  
 |Cu  CuCu   Cu    |  
 |  Cu|  CuCu  Cu  |  
 |    |            |  
 |Cu  | Cu         |  
 |  CuCu CuCuCuCu  |  
 |    |            |  
 |Cu  | Cu         |  
 |  CuCu CuCuCuCu  |  
 |    |            |  
 |    |            |  
 |CuCuCuCu CuCu    |  
 |    |            |  
 |    |            |  
 |Cu  | Cu         |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    .------------.  
 |   /            /   
 |  /            /    
 | /            /     
 |/            /      
 *------------*       

Positions:
   0 Cu     2.894009    0.000000   10.027304    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585479    1.850500   11.281442    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202481    1.850500   11.281442    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277006    0.000000   10.027304    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.276992    0.000000   12.613142    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202473    1.850500   13.922332    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585471    1.850500   13.922332    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.893994    0.000000   12.613141    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.893985    0.000000   15.234810    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585464    1.850500   16.540049    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202467    1.850500   16.540049    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.276983    0.000000   15.234810    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.276981    0.000000   17.853342    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202469    1.850500   19.158535    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585466    1.850500   19.158535    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.893983    0.000000   17.853342    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893990    0.000000   20.470799    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585475    1.850500   21.780154    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202478    1.850500   21.780154    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.276987    0.000000   20.470799    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.276996    0.000000   23.111568    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202488    1.850500   24.366254    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585485    1.850500   24.366254    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.893998    0.000000   23.111568    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894009    3.701000   10.027304    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585479    5.551500   11.281442    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202481    5.551500   11.281442    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277006    3.701000   10.027304    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.276992    3.701000   12.613141    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202473    5.551500   13.922332    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585471    5.551500   13.922332    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893994    3.701000   12.613141    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.893985    3.701000   15.234810    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585464    5.551500   16.540049    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202467    5.551500   16.540049    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.276983    3.701000   15.234810    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.276981    3.701000   17.853342    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202469    5.551500   19.158535    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585466    5.551500   19.158535    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.893983    3.701000   17.853342    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.893990    3.701000   20.470799    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585475    5.551500   21.780154    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202478    5.551500   21.780154    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.276987    3.701000   20.470799    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.276996    3.701000   23.111568    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202488    5.551500   24.366254    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585485    5.551500   24.366254    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.893998    3.701000   23.111568    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    5.234004    0.000000    0.000000    30     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   5.234004   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:36:24  -1.90   +inf  -3638.650035    33            
iter:   2  21:36:41  -1.74  -1.85  -3635.961998    36            
iter:   3  21:36:58  -2.79  -2.13  -3634.196322    36            
iter:   4  21:37:15  -3.91  -2.79  -3634.205134    2             
iter:   5  21:37:33  -4.46  -2.79  -3634.158888    2             
iter:   6  21:37:49  -3.89  -2.92  -3634.145620    3             
iter:   7  21:38:07  -5.02  -3.30  -3634.143922    3             
iter:   8  21:38:25  -5.08  -3.40  -3634.143022    3             
iter:   9  21:38:41  -5.05  -3.54  -3634.143055    3             
iter:  10  21:38:59  -5.30  -3.76  -3634.144043    2             
iter:  11  21:39:17  -5.67  -3.56  -3634.143270    2             
iter:  12  21:39:33  -5.54  -3.70  -3634.142299    2             
iter:  13  21:39:51  -5.39  -3.94  -3634.142292    2             
iter:  14  21:40:09  -6.79  -4.22  -3634.142167    2             
iter:  15  21:40:25  -6.31  -4.28  -3634.142145    2             
iter:  16  21:40:43  -6.38  -4.33  -3634.142085    2             
iter:  17  21:41:00  -7.52  -4.55  -3634.142086    2             

Converged after 17 iterations.

Dipole moment: (-46.942016, 0.000000, 0.001036) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2161029.688374)

Kinetic:       +327.469860
Potential:     -369.235752
External:        +0.000000
XC:            -3591.431783
Entropy (-ST):   -0.551086
Local:           -0.668868
--------------------------
Free energy:   -3634.417628
Extrapolated:  -3634.142086

Fermi level: 0.73364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   262      0.54272    0.43547
  0   263      0.66303    0.33477
  0   264      0.69960    0.29215
  0   265      0.85815    0.11178

  1   262      0.70351    0.28738
  1   263      0.72567    0.25996
  1   264      0.97227    0.04211
  1   265      1.37933    0.00078


No gap

Forces in eV/Ang:
  0 Cu    0.00034    0.00000    0.15268
  1 Cu    0.00011    0.00000   -0.13192
  2 Cu    0.00011    0.00000   -0.13192
  3 Cu    0.00034    0.00000    0.15268
  4 Cu    0.00027    0.00000   -0.00499
  5 Cu    0.00014    0.00000   -0.05533
  6 Cu    0.00014    0.00000   -0.05533
  7 Cu    0.00027    0.00000   -0.00499
  8 Cu    0.00020    0.00000   -0.00514
  9 Cu    0.00010   -0.00000   -0.00546
 10 Cu    0.00010   -0.00000   -0.00546
 11 Cu    0.00020    0.00000   -0.00514
 12 Cu    0.00018    0.00000    0.00239
 13 Cu    0.00012   -0.00000    0.00213
 14 Cu    0.00012   -0.00000    0.00213
 15 Cu    0.00018    0.00000    0.00239
 16 Cu    0.00023    0.00000    0.05462
 17 Cu    0.00019   -0.00000    0.00311
 18 Cu    0.00019    0.00000    0.00312
 19 Cu    0.00023    0.00000    0.05463
 20 Cu    0.00019    0.00000    0.13226
 21 Cu    0.00018   -0.00000   -0.15581
 22 Cu    0.00018   -0.00000   -0.15581
 23 Cu    0.00019    0.00000    0.13226
 24 Cu    0.00034    0.00000    0.15268
 25 Cu    0.00011   -0.00000   -0.13192
 26 Cu    0.00011   -0.00000   -0.13192
 27 Cu    0.00034    0.00000    0.15268
 28 Cu    0.00027    0.00000   -0.00499
 29 Cu    0.00014   -0.00000   -0.05533
 30 Cu    0.00014   -0.00000   -0.05533
 31 Cu    0.00027    0.00000   -0.00499
 32 Cu    0.00020    0.00000   -0.00514
 33 Cu    0.00010    0.00000   -0.00546
 34 Cu    0.00010    0.00000   -0.00546
 35 Cu    0.00020    0.00000   -0.00514
 36 Cu    0.00018    0.00000    0.00239
 37 Cu    0.00012    0.00000    0.00213
 38 Cu    0.00012    0.00000    0.00213
 39 Cu    0.00018    0.00000    0.00239
 40 Cu    0.00023    0.00000    0.05463
 41 Cu    0.00019    0.00000    0.00311
 42 Cu    0.00019   -0.00000    0.00312
 43 Cu    0.00023    0.00000    0.05463
 44 Cu    0.00019    0.00000    0.13226
 45 Cu    0.00018    0.00000   -0.15581
 46 Cu    0.00018    0.00000   -0.15581
 47 Cu    0.00019    0.00000    0.13226

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------.  
     /|            |  
    / |            |  
   /  |            |  
  /   |            |  
 *    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |  Cu    Cu  |  
 |    |            |  
 |  CuCu   CuCu    |  
 |    |  Cu    Cu  |  
 |    |            |  
 |CuCuCuCu CuCu    |  
 |    |  Cu    Cu  |  
 |    |            |  
 |Cu  CuCu   Cu    |  
 |  Cu|  CuCu  Cu  |  
 |    |            |  
 |Cu  | Cu         |  
 |  CuCu CuCuCuCu  |  
 |    |            |  
 |Cu  | Cu         |  
 |  CuCu   CuCu    |  
 |    |  Cu    Cu  |  
 |    |            |  
 |CuCuCuCu CuCu    |  
 |    |            |  
 |    |            |  
 |Cu  | Cu         |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    .------------.  
 |   /            /   
 |  /            /    
 | /            /     
 |/            /      
 *------------*       

Positions:
   0 Cu     2.894063    0.000000   10.058295    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585502    1.850500   11.250731    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202504    1.850500   11.250730    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277061    0.000000   10.058295    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277031    0.000000   12.608760    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202486    1.850500   13.918734    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585484    1.850500   13.918734    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894033    0.000000   12.608760    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894013    0.000000   15.235724    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585470    1.850500   16.537261    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202472    1.850500   16.537261    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277011    0.000000   15.235724    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277006    0.000000   17.855993    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202477    1.850500   19.157432    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585474    1.850500   19.157432    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894009    0.000000   17.855994    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894023    0.000000   20.473966    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585493    1.850500   21.784290    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202496    1.850500   21.784290    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277020    0.000000   20.473966    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277039    0.000000   23.141710    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202517    1.850500   24.335315    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585515    1.850500   24.335315    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894041    0.000000   23.141710    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894063    3.701000   10.058295    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585502    5.551500   11.250731    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202504    5.551500   11.250730    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277061    3.701000   10.058295    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277031    3.701000   12.608760    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202486    5.551500   13.918734    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585484    5.551500   13.918734    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894033    3.701000   12.608760    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894013    3.701000   15.235724    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585470    5.551500   16.537261    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202472    5.551500   16.537261    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277011    3.701000   15.235724    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277007    3.701000   17.855993    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202477    5.551500   19.157432    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585474    5.551500   19.157432    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894009    3.701000   17.855994    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894023    3.701000   20.473966    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585493    5.551500   21.784290    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202496    5.551500   21.784290    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277020    3.701000   20.473966    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277039    3.701000   23.141710    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202517    5.551500   24.335315    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585515    5.551500   24.335315    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894041    3.701000   23.141710    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    5.234004    0.000000    0.000000    30     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   5.234004   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:41:22  -1.80   +inf  -3639.819943    33            
iter:   2  21:41:40  -1.62  -1.80  -3637.042755    36            
iter:   3  21:41:57  -2.55  -2.04  -3634.555247    33            
iter:   4  21:42:14  -3.52  -2.42  -3634.236964    3             
iter:   5  21:42:31  -4.47  -2.78  -3634.196248    2             
iter:   6  21:42:49  -3.80  -2.87  -3634.177909    3             
iter:   7  21:43:07  -4.84  -3.29  -3634.177062    2             
iter:   8  21:43:24  -4.93  -3.31  -3634.175601    3             
iter:   9  21:43:40  -5.20  -3.49  -3634.174930    3             
iter:  10  21:43:59  -6.06  -3.73  -3634.174736    2             
iter:  11  21:44:16  -5.68  -3.81  -3634.174836    2             
iter:  12  21:44:33  -6.19  -3.80  -3634.174525    2             
iter:  13  21:44:52  -6.27  -4.00  -3634.174435    2             
iter:  14  21:45:09  -6.55  -4.15  -3634.174374    2             
iter:  15  21:45:25  -7.03  -4.32  -3634.174350    2             
iter:  16  21:45:44  -7.13  -4.42  -3634.174340    2             
iter:  17  21:46:02  -7.71  -4.48  -3634.174354    2             

Converged after 17 iterations.

Dipole moment: (-46.951110, 0.000000, 0.001848) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2161029.688374)

Kinetic:       +329.489589
Potential:     -370.878443
External:        +0.000000
XC:            -3591.859769
Entropy (-ST):   -0.547218
Local:           -0.652122
--------------------------
Free energy:   -3634.447963
Extrapolated:  -3634.174354

Fermi level: 0.72297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   262      0.52665    0.43844
  0   263      0.64090    0.34720
  0   264      0.69426    0.28565
  0   265      0.84068    0.11779

  1   262      0.68080    0.30195
  1   263      0.73140    0.23948
  1   264      0.96646    0.04028
  1   265      1.35253    0.00092


No gap

Forces in eV/Ang:
  0 Cu    0.00021    0.00000   -0.01454
  1 Cu    0.00026    0.00000    0.03045
  2 Cu    0.00026    0.00000    0.03045
  3 Cu    0.00021    0.00000   -0.01454
  4 Cu    0.00020    0.00000    0.03876
  5 Cu    0.00018   -0.00000   -0.07635
  6 Cu    0.00018   -0.00000   -0.07635
  7 Cu    0.00020    0.00000    0.03876
  8 Cu    0.00015    0.00000   -0.02988
  9 Cu    0.00016    0.00000    0.01313
 10 Cu    0.00016    0.00000    0.01312
 11 Cu    0.00015    0.00000   -0.02988
 12 Cu    0.00012    0.00000   -0.01823
 13 Cu    0.00019    0.00000    0.02467
 14 Cu    0.00019    0.00000    0.02467
 15 Cu    0.00012    0.00000   -0.01823
 16 Cu    0.00015    0.00000    0.07580
 17 Cu    0.00022   -0.00000   -0.04203
 18 Cu    0.00022    0.00000   -0.04203
 19 Cu    0.00015    0.00000    0.07580
 20 Cu    0.00019    0.00000   -0.02850
 21 Cu    0.00014    0.00000    0.00839
 22 Cu    0.00014   -0.00000    0.00839
 23 Cu    0.00019    0.00000   -0.02849
 24 Cu    0.00021    0.00000   -0.01454
 25 Cu    0.00026   -0.00000    0.03045
 26 Cu    0.00026   -0.00000    0.03045
 27 Cu    0.00021    0.00000   -0.01454
 28 Cu    0.00020    0.00000    0.03876
 29 Cu    0.00018    0.00000   -0.07635
 30 Cu    0.00018    0.00000   -0.07635
 31 Cu    0.00020    0.00000    0.03876
 32 Cu    0.00015    0.00000   -0.02988
 33 Cu    0.00016   -0.00000    0.01313
 34 Cu    0.00016   -0.00000    0.01312
 35 Cu    0.00015    0.00000   -0.02988
 36 Cu    0.00012    0.00000   -0.01823
 37 Cu    0.00019   -0.00000    0.02467
 38 Cu    0.00019   -0.00000    0.02467
 39 Cu    0.00012    0.00000   -0.01823
 40 Cu    0.00015    0.00000    0.07580
 41 Cu    0.00022    0.00000   -0.04203
 42 Cu    0.00022   -0.00000   -0.04203
 43 Cu    0.00015    0.00000    0.07580
 44 Cu    0.00018    0.00000   -0.02849
 45 Cu    0.00014   -0.00000    0.00839
 46 Cu    0.00014    0.00000    0.00839
 47 Cu    0.00019    0.00000   -0.02849

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------.  
     /|            |  
    / |            |  
   /  |            |  
  /   |            |  
 *    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |  Cu    Cu  |  
 |    |            |  
 |  CuCu   CuCu    |  
 |    |  Cu    Cu  |  
 |    |            |  
 |CuCuCuCu CuCu    |  
 |    |  Cu    Cu  |  
 |    |            |  
 |Cu  CuCu   Cu    |  
 |  Cu|  CuCu  Cu  |  
 |    |            |  
 |Cu  | Cu         |  
 |  CuCu CuCuCuCu  |  
 |    |            |  
 |Cu  | Cu         |  
 |  CuCu   CuCu    |  
 |    |  Cu    Cu  |  
 |    |            |  
 |CuCuCuCu CuCu    |  
 |    |            |  
 |    |            |  
 |Cu  | Cu         |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    |            |  
 |    .------------.  
 |   /            /   
 |  /            /    
 | /            /     
 |/            /      
 *------------*       

Positions:
   0 Cu     2.894081    0.000000   10.056205    ( 0.0000,  0.0000,  0.0000)
   1 Cu     1.585525    1.850500   11.254296    ( 0.0000,  0.0000,  0.0000)
   2 Cu     4.202527    1.850500   11.254296    ( 0.0000,  0.0000,  0.0000)
   3 Cu     0.277079    0.000000   10.056205    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.277048    0.000000   12.612476    ( 0.0000,  0.0000,  0.0000)
   5 Cu     4.202503    1.850500   13.911703    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.585500    1.850500   13.911703    ( 0.0000,  0.0000,  0.0000)
   7 Cu     2.894050    0.000000   12.612476    ( 0.0000,  0.0000,  0.0000)
   8 Cu     2.894026    0.000000   15.232917    ( 0.0000,  0.0000,  0.0000)
   9 Cu     1.585485    1.850500   16.538550    ( 0.0000,  0.0000,  0.0000)
  10 Cu     4.202487    1.850500   16.538550    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.277024    0.000000   15.232917    ( 0.0000,  0.0000,  0.0000)
  12 Cu     0.277017    0.000000   17.854231    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202494    1.850500   19.159758    ( 0.0000,  0.0000,  0.0000)
  14 Cu     1.585492    1.850500   19.159758    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.894020    0.000000   17.854231    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.894036    0.000000   20.480955    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585514    1.850500   21.780275    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.202516    1.850500   21.780275    ( 0.0000,  0.0000,  0.0000)
  19 Cu     0.277034    0.000000   20.480955    ( 0.0000,  0.0000,  0.0000)
  20 Cu     0.277055    0.000000   23.138340    ( 0.0000,  0.0000,  0.0000)
  21 Cu     4.202529    1.850500   24.336830    ( 0.0000,  0.0000,  0.0000)
  22 Cu     1.585527    1.850500   24.336830    ( 0.0000,  0.0000,  0.0000)
  23 Cu     2.894058    0.000000   23.138340    ( 0.0000,  0.0000,  0.0000)
  24 Cu     2.894081    3.701000   10.056205    ( 0.0000,  0.0000,  0.0000)
  25 Cu     1.585525    5.551500   11.254296    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202527    5.551500   11.254296    ( 0.0000,  0.0000,  0.0000)
  27 Cu     0.277079    3.701000   10.056205    ( 0.0000,  0.0000,  0.0000)
  28 Cu     0.277048    3.701000   12.612476    ( 0.0000,  0.0000,  0.0000)
  29 Cu     4.202503    5.551500   13.911703    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.585500    5.551500   13.911703    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.894050    3.701000   12.612476    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.894026    3.701000   15.232917    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.585485    5.551500   16.538550    ( 0.0000,  0.0000,  0.0000)
  34 Cu     4.202487    5.551500   16.538550    ( 0.0000,  0.0000,  0.0000)
  35 Cu     0.277024    3.701000   15.232917    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.277017    3.701000   17.854231    ( 0.0000,  0.0000,  0.0000)
  37 Cu     4.202494    5.551500   19.159758    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.585492    5.551500   19.159758    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.894020    3.701000   17.854231    ( 0.0000,  0.0000,  0.0000)
  40 Cu     2.894036    3.701000   20.480955    ( 0.0000,  0.0000,  0.0000)
  41 Cu     1.585514    5.551500   21.780275    ( 0.0000,  0.0000,  0.0000)
  42 Cu     4.202516    5.551500   21.780275    ( 0.0000,  0.0000,  0.0000)
  43 Cu     0.277034    3.701000   20.480955    ( 0.0000,  0.0000,  0.0000)
  44 Cu     0.277055    3.701000   23.138340    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.202529    5.551500   24.336830    ( 0.0000,  0.0000,  0.0000)
  46 Cu     1.585527    5.551500   24.336830    ( 0.0000,  0.0000,  0.0000)
  47 Cu     2.894058    3.701000   23.138340    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    5.234004    0.000000    0.000000    30     0.1745
  2. axis:    yes    0.000000    7.402000    0.000000    42     0.1762
  3. axis:    yes    0.000000    0.000000   34.393512   196     0.1755

  Lengths:   5.234004   7.402000  34.393512
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.1754

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:46:23  -3.17   +inf  -3634.316667    3             
iter:   2  21:46:41  -3.22  -2.66  -3634.773134    3             
iter:   3  21:46:58  -3.61  -2.32  -3634.191590    3             
iter:   4  21:47:15  -4.01  -3.05  -3634.180937    3             
iter:   5  21:47:32  -5.37  -3.43  -3634.179759    3             
iter:   6  21:47:49  -5.48  -3.59  -3634.178851    3             
iter:   7  21:48:07  -5.26  -3.76  -3634.178662    3             
iter:   8  21:48:24  -7.01  -4.00  -3634.178588    2             
iter:   9  21:48:41  -5.62  -4.04  -3634.178500    2             
iter:  10  21:48:58  -6.79  -4.26  -3634.178431    2             
iter:  11  21:49:15  -7.39  -4.45  -3634.178417    2             
iter:  12  21:49:34  -6.56  -4.51  -3634.178412    2             
iter:  13  21:49:51  -7.65  -4.72  -3634.178415    2             

Converged after 13 iterations.

Dipole moment: (-46.951031, 0.000000, 0.000731) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2161029.688374)

Kinetic:       +329.144896
Potential:     -370.596869
External:        +0.000000
XC:            -3591.809141
Entropy (-ST):   -0.547365
Local:           -0.643619
--------------------------
Free energy:   -3634.452097
Extrapolated:  -3634.178415

Fermi level: 0.72246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   262      0.52371    0.43974
  0   263      0.63761    0.35013
  0   264      0.69418    0.28512
  0   265      0.83814    0.11962

  1   262      0.68092    0.30119
  1   263      0.73078    0.23960
  1   264      0.96655    0.04005
  1   265      1.35861    0.00086


No gap

Forces in eV/Ang:
  0 Cu    0.00021    0.00000    0.00557
  1 Cu    0.00023   -0.00000    0.00958
  2 Cu    0.00023   -0.00000    0.00958
  3 Cu    0.00021    0.00000    0.00557
  4 Cu    0.00022    0.00000   -0.00188
  5 Cu    0.00016    0.00000   -0.01781
  6 Cu    0.00016    0.00000   -0.01781
  7 Cu    0.00022    0.00000   -0.00188
  8 Cu    0.00015    0.00000   -0.02091
  9 Cu    0.00015   -0.00000   -0.00903
 10 Cu    0.00015   -0.00000   -0.00903
 11 Cu    0.00015    0.00000   -0.02091
 12 Cu    0.00013    0.00000    0.00720
 13 Cu    0.00017    0.00000    0.01949
 14 Cu    0.00017    0.00000    0.01949
 15 Cu    0.00013    0.00000    0.00720
 16 Cu    0.00014    0.00000    0.01722
 17 Cu    0.00023   -0.00000    0.00027
 18 Cu    0.00023    0.00000    0.00027
 19 Cu    0.00014    0.00000    0.01722
 20 Cu    0.00017    0.00000   -0.00966
 21 Cu    0.00014   -0.00000   -0.00843
 22 Cu    0.00014   -0.00000   -0.00842
 23 Cu    0.00017    0.00000   -0.00966
 24 Cu    0.00021    0.00000    0.00557
 25 Cu    0.00023    0.00000    0.00958
 26 Cu    0.00023    0.00000    0.00958
 27 Cu    0.00021    0.00000    0.00557
 28 Cu    0.00022    0.00000   -0.00188
 29 Cu    0.00016   -0.00000   -0.01781
 30 Cu    0.00016   -0.00000   -0.01781
 31 Cu    0.00022    0.00000   -0.00188
 32 Cu    0.00015    0.00000   -0.02091
 33 Cu    0.00015    0.00000   -0.00903
 34 Cu    0.00015    0.00000   -0.00903
 35 Cu    0.00015    0.00000   -0.02091
 36 Cu    0.00013    0.00000    0.00720
 37 Cu    0.00017   -0.00000    0.01949
 38 Cu    0.00017   -0.00000    0.01949
 39 Cu    0.00013    0.00000    0.00720
 40 Cu    0.00014    0.00000    0.01722
 41 Cu    0.00023    0.00000    0.00027
 42 Cu    0.00023   -0.00000    0.00027
 43 Cu    0.00014    0.00000    0.01722
 44 Cu    0.00017    0.00000   -0.00966
 45 Cu    0.00014    0.00000   -0.00843
 46 Cu    0.00014    0.00000   -0.00842
 47 Cu    0.00017    0.00000   -0.00966

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     5.089     5.001   0.4% |
 Symmetrize density:                         0.088     0.088   0.0% |
Forces:                                     12.109    12.109   0.9% |
Hamiltonian:                                15.769     0.068   0.0% |
 Atomic:                                     0.411     0.003   0.0% |
  XC Correction:                             0.408     0.408   0.0% |
 Calculate atomic Hamiltonians:              1.078     1.078   0.1% |
 Communicate:                                0.353     0.353   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.006     0.006   0.0% |
 XC 3D grid:                                13.854     2.342   0.2% |
  VdW-DF integral:                          11.511     0.374   0.0% |
   Convolution:                              0.640     0.640   0.0% |
   FFT:                                      0.442     0.442   0.0% |
   gather:                                   2.238     2.238   0.2% |
   hmm1:                                     0.387     0.387   0.0% |
   hmm2:                                     0.429     0.429   0.0% |
   iFFT:                                     0.541     0.541   0.0% |
   potential:                                2.980     0.069   0.0% |
    collect:                                 0.219     0.219   0.0% |
    p1:                                      1.779     1.779   0.1% |
    p2:                                      0.688     0.688   0.1% |
    sum:                                     0.225     0.225   0.0% |
   splines:                                  3.481     3.481   0.3% |
LCAO initialization:                        28.965     0.123   0.0% |
 LCAO eigensolver:                           3.077     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 2.599     2.599   0.2% |
  Orbital Layouts:                           0.474     0.474   0.0% |
  Potential matrix:                          0.001     0.001   0.0% |
  Sum over cells:                            0.002     0.002   0.0% |
 LCAO to grid:                              25.064    25.064   1.9% ||
 Set positions (LCAO WFS):                   0.700     0.464   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.144     0.144   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.030     0.030   0.0% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                1284.521     0.384   0.0% |
 Davidson:                                 931.492   119.773   8.9% |---|
  Apply H:                                 157.760   156.631  11.6% |----|
   HMM T:                                    1.128     1.128   0.1% |
  Subspace diag:                           190.471     0.011   0.0% |
   calc_h_matrix:                          164.160    10.050   0.7% |
    Apply H:                               154.110   153.017  11.3% |----|
     HMM T:                                  1.093     1.093   0.1% |
   diagonalize:                              3.327     3.327   0.2% |
   rotate_psi:                              22.973    22.973   1.7% ||
  calc. matrices:                          380.941    69.660   5.2% |-|
   Apply H:                                311.281   309.068  22.9% |--------|
    HMM T:                                   2.213     2.213   0.2% |
  diagonalize:                              37.656    37.656   2.8% ||
  rotate_psi:                               44.890    44.890   3.3% ||
 Density:                                  126.319     0.002   0.0% |
  Atomic density matrices:                   0.273     0.273   0.0% |
  Mix:                                      34.144    34.144   2.5% ||
  Multipole moments:                         0.022     0.022   0.0% |
  Pseudo density:                           91.878    89.776   6.6% |--|
   Symmetrize density:                       2.102     2.102   0.2% |
 Hamiltonian:                              223.869     1.236   0.1% |
  Atomic:                                    7.271     0.047   0.0% |
   XC Correction:                            7.224     7.224   0.5% |
  Calculate atomic Hamiltonians:            20.884    20.884   1.5% ||
  Communicate:                               6.297     6.297   0.5% |
  Poisson:                                   0.104     0.104   0.0% |
  XC 3D grid:                              188.078    41.865   3.1% ||
   VdW-DF integral:                        146.213     6.982   0.5% |
    Convolution:                            11.923    11.923   0.9% |
    FFT:                                     7.898     7.898   0.6% |
    gather:                                 40.099    40.099   3.0% ||
    hmm1:                                    7.044     7.044   0.5% |
    hmm2:                                    7.953     7.953   0.6% |
    iFFT:                                   10.240    10.240   0.8% |
    potential:                              54.075     1.256   0.1% |
     collect:                                4.196     4.196   0.3% |
     p1:                                    31.362    31.362   2.3% ||
     p2:                                    12.834    12.834   0.9% |
     sum:                                    4.427     4.427   0.3% |
    splines:                                 0.001     0.001   0.0% |
 Orthonormalize:                             2.457     0.001   0.0% |
  calc_s_matrix:                             0.264     0.264   0.0% |
  inverse-cholesky:                          0.087     0.087   0.0% |
  projections:                               1.474     1.474   0.1% |
  rotate_psi_s:                              0.631     0.631   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                       5.263     5.263   0.4% |
-------------------------------------------------------------------
Total:                                              1351.750 100.0%

Memory usage: 778.76 MiB
Date: Tue Apr 12 21:49:54 2022
