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

User:   thorkong@node050.cluster
Date:   Thu Apr 28 11:05:02 2022
Arch:   x86_64
Pid:    14679
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: -4322059.376747

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): 1

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

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 600.000 eV
  Number of coefficients (min, max): 97814, 97958
  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: 70*60*189 grid
  Fine grid: 140*120*378 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 140*120*378 grid
  Using the BEEF-vdW Exchange-Correlation functional
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 385.73 MiB
  Calculator: 2122.09 MiB
    Density: 80.86 MiB
      Arrays: 39.61 MiB
      Localized functions: 25.87 MiB
      Mixer: 15.38 MiB
    Hamiltonian: 26.42 MiB
      Arrays: 25.89 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.53 MiB
    Wavefunctions: 2014.81 MiB
      Arrays psit_nG: 953.63 MiB
      Eigensolver: 1023.23 MiB
      Projections: 4.21 MiB
      Projectors: 2.80 MiB
      PW-descriptor: 30.94 MiB

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

Number of atoms: 96
Number of atomic orbitals: 1440
Number of bands in calculation: 638
Bands to converge: occupied states only
Number of valence electrons: 1056

... initialized

Initializing position-dependent things.

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

                                                                
                                                                
                                                                
                                                                
                                                                
                             Cu             Cu                  
                        Cu            Cu                        
                  Cu             Cu            Cu               
             Cu            Cu            CCu                    
       Cu             Cu            Cu            Cu            
                                                                
                Cu            CCu            Cu                 
           Cu            Cu            Cu                       
                   Cu             Cu            Cu              
              Cu            Cu             Cu                   
                       Cu            Cu            Cu           
                 Cu             Cu            Cu                
                                        Cu             Cu       
            Cu            Cu            Cu                      
                     Cu            Cu            Cu             
               Cu            Cu             Cu                  
                        Cu            Cu                        
                  Cu             Cu                             
             Cu            Cu                                   
                                                                
                                                                
                                                                
                                                                

Positions:
   0 Cu     3.185642    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.941180    1.940821   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     9.037436    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu    10.792975    1.940821   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu    14.889231    3.528765   11.115893    ( 0.0000,  0.0000,  0.0000)
   5 Cu    13.133693    1.587944   11.115893    ( 0.0000,  0.0000,  0.0000)
   6 Cu     9.037436    3.528765   11.115893    ( 0.0000,  0.0000,  0.0000)
   7 Cu     7.281898    1.587944   11.115893    ( 0.0000,  0.0000,  0.0000)
   8 Cu    11.378154    3.175889   12.231787    ( 0.0000,  0.0000,  0.0000)
   9 Cu     9.622616    1.235068   12.231787    ( 0.0000,  0.0000,  0.0000)
  10 Cu     5.526359    3.175889   12.231787    ( 0.0000,  0.0000,  0.0000)
  11 Cu     3.770821    1.235068   12.231787    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.867077    2.823012   13.347680    ( 0.0000,  0.0000,  0.0000)
  13 Cu     6.111539    0.882191   13.347680    ( 0.0000,  0.0000,  0.0000)
  14 Cu    13.718872    2.823012   13.347680    ( 0.0000,  0.0000,  0.0000)
  15 Cu    11.963334    0.882191   13.347680    ( 0.0000,  0.0000,  0.0000)
  16 Cu     4.356000    2.470136   14.463574    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.600462    0.529315   14.463574    ( 0.0000,  0.0000,  0.0000)
  18 Cu    10.207795    2.470136   14.463574    ( 0.0000,  0.0000,  0.0000)
  19 Cu     8.452257    0.529315   14.463574    ( 0.0000,  0.0000,  0.0000)
  20 Cu    12.548513    2.117259   15.579467    ( 0.0000,  0.0000,  0.0000)
  21 Cu    10.792975    0.176438   15.579467    ( 0.0000,  0.0000,  0.0000)
  22 Cu     6.696718    2.117259   15.579467    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.941180    0.176438   15.579467    ( 0.0000,  0.0000,  0.0000)
  24 Cu     9.037436    1.764383   16.695361    ( 0.0000,  0.0000,  0.0000)
  25 Cu    10.792975    3.705203   16.695361    ( 0.0000,  0.0000,  0.0000)
  26 Cu     3.185642    1.764383   16.695361    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.941180    3.705203   16.695361    ( 0.0000,  0.0000,  0.0000)
  28 Cu     5.526359    1.411506   17.811254    ( 0.0000,  0.0000,  0.0000)
  29 Cu     7.281898    3.352327   17.811254    ( 0.0000,  0.0000,  0.0000)
  30 Cu    11.378154    1.411506   17.811254    ( 0.0000,  0.0000,  0.0000)
  31 Cu    13.133693    3.352327   17.811254    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.015283    1.058630   18.927148    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.770821    2.999450   18.927148    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.867077    1.058630   18.927148    ( 0.0000,  0.0000,  0.0000)
  35 Cu     9.622616    2.999450   18.927148    ( 0.0000,  0.0000,  0.0000)
  36 Cu    10.207795    0.705753   20.043041    ( 0.0000,  0.0000,  0.0000)
  37 Cu    11.963334    2.646574   20.043041    ( 0.0000,  0.0000,  0.0000)
  38 Cu     4.356000    0.705753   20.043041    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.111539    2.646574   20.043041    ( 0.0000,  0.0000,  0.0000)
  40 Cu     6.696718    0.352877   21.158935    ( 0.0000,  0.0000,  0.0000)
  41 Cu     8.452257    2.293697   21.158935    ( 0.0000,  0.0000,  0.0000)
  42 Cu     0.844924    0.352877   21.158935    ( 0.0000,  0.0000,  0.0000)
  43 Cu     2.600462    2.293697   21.158935    ( 0.0000,  0.0000,  0.0000)
  44 Cu     3.185642    0.000000   22.274828    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.941180    1.940821   22.274828    ( 0.0000,  0.0000,  0.0000)
  46 Cu     9.037436    0.000000   22.274828    ( 0.0000,  0.0000,  0.0000)
  47 Cu    10.792975    1.940821   22.274828    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.696718    3.881642   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Cu     8.452257    5.822462   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Cu    12.548513    3.881642   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Cu    14.304052    5.822462   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Cu    18.400308    7.410407   11.115893    ( 0.0000,  0.0000,  0.0000)
  53 Cu    16.644770    5.469586   11.115893    ( 0.0000,  0.0000,  0.0000)
  54 Cu    12.548513    7.410407   11.115893    ( 0.0000,  0.0000,  0.0000)
  55 Cu    10.792975    5.469586   11.115893    ( 0.0000,  0.0000,  0.0000)
  56 Cu    14.889231    7.057530   12.231787    ( 0.0000,  0.0000,  0.0000)
  57 Cu    13.133693    5.116709   12.231787    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.037436    7.057530   12.231787    ( 0.0000,  0.0000,  0.0000)
  59 Cu     7.281898    5.116709   12.231787    ( 0.0000,  0.0000,  0.0000)
  60 Cu    11.378154    6.704654   13.347680    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.622616    4.763833   13.347680    ( 0.0000,  0.0000,  0.0000)
  62 Cu    17.229949    6.704654   13.347680    ( 0.0000,  0.0000,  0.0000)
  63 Cu    15.474411    4.763833   13.347680    ( 0.0000,  0.0000,  0.0000)
  64 Cu     7.867077    6.351777   14.463574    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.111539    4.410956   14.463574    ( 0.0000,  0.0000,  0.0000)
  66 Cu    13.718872    6.351777   14.463574    ( 0.0000,  0.0000,  0.0000)
  67 Cu    11.963334    4.410956   14.463574    ( 0.0000,  0.0000,  0.0000)
  68 Cu    16.059590    5.998901   15.579467    ( 0.0000,  0.0000,  0.0000)
  69 Cu    14.304052    4.058080   15.579467    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.207795    5.998901   15.579467    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.452257    4.058080   15.579467    ( 0.0000,  0.0000,  0.0000)
  72 Cu    12.548513    5.646024   16.695361    ( 0.0000,  0.0000,  0.0000)
  73 Cu    14.304052    7.586845   16.695361    ( 0.0000,  0.0000,  0.0000)
  74 Cu     6.696718    5.646024   16.695361    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.452257    7.586845   16.695361    ( 0.0000,  0.0000,  0.0000)
  76 Cu     9.037436    5.293148   17.811254    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.792975    7.233968   17.811254    ( 0.0000,  0.0000,  0.0000)
  78 Cu    14.889231    5.293148   17.811254    ( 0.0000,  0.0000,  0.0000)
  79 Cu    16.644770    7.233968   17.811254    ( 0.0000,  0.0000,  0.0000)
  80 Cu     5.526359    4.940271   18.927148    ( 0.0000,  0.0000,  0.0000)
  81 Cu     7.281898    6.881092   18.927148    ( 0.0000,  0.0000,  0.0000)
  82 Cu    11.378154    4.940271   18.927148    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.133693    6.881092   18.927148    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.718872    4.587395   20.043041    ( 0.0000,  0.0000,  0.0000)
  85 Cu    15.474411    6.528215   20.043041    ( 0.0000,  0.0000,  0.0000)
  86 Cu     7.867077    4.587395   20.043041    ( 0.0000,  0.0000,  0.0000)
  87 Cu     9.622616    6.528215   20.043041    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.207795    4.234518   21.158935    ( 0.0000,  0.0000,  0.0000)
  89 Cu    11.963334    6.175339   21.158935    ( 0.0000,  0.0000,  0.0000)
  90 Cu     4.356000    4.234518   21.158935    ( 0.0000,  0.0000,  0.0000)
  91 Cu     6.111539    6.175339   21.158935    ( 0.0000,  0.0000,  0.0000)
  92 Cu     6.696718    3.881642   22.274828    ( 0.0000,  0.0000,  0.0000)
  93 Cu     8.452257    5.822462   22.274828    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.548513    3.881642   22.274828    ( 0.0000,  0.0000,  0.0000)
  95 Cu    14.304052    5.822462   22.274828    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1240
  2. axis:    yes    7.022154    7.763283    0.000000    60     0.1294
  3. axis:    no     0.000000    0.000000   32.274828   189     0.1708

  Lengths:  11.703590  10.468009  32.274828
  Angles:   90.000000  90.000000  47.869585

Effective grid spacing dv^(1/3) = 0.1546

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:13:12  +0.14   +inf  -7315.663391    3             
iter:   2  11:16:54  -1.63  -1.21  -7296.265292    36            
iter:   3  11:20:36  -1.03  -1.29  -7276.051324    3             
iter:   4  11:24:17  -1.53  -1.50  -7268.707736    37            
iter:   5  11:28:01  -2.10  -1.65  -7269.933101    3             
iter:   6  11:31:42  -1.75  -1.74  -7269.665354    33            
iter:   7  11:35:24  -2.58  -1.91  -7268.122449    3             
iter:   8  11:39:04  -3.18  -2.05  -7266.801360    3             
iter:   9  11:42:47  -2.50  -2.13  -7266.050160    3             
iter:  10  11:46:29  -3.27  -2.38  -7265.771909    3             
iter:  11  11:50:11  -3.36  -2.69  -7265.690464    3             
iter:  12  11:53:52  -3.93  -3.08  -7265.690714    3             
iter:  13  11:57:33  -4.54  -3.03  -7265.692450    2             
iter:  14  12:01:12  -4.93  -3.09  -7265.679947    2             
iter:  15  12:04:52  -4.97  -3.19  -7265.670752    2             
iter:  16  12:08:32  -5.29  -3.38  -7265.669845    2             
iter:  17  12:12:12  -5.36  -3.45  -7265.670081    2             
iter:  18  12:15:51  -5.79  -3.61  -7265.668882    2             
iter:  19  12:19:31  -5.60  -3.74  -7265.668187    2             
iter:  20  12:23:11  -6.65  -3.89  -7265.668071    2             
iter:  21  12:26:52  -6.40  -3.93  -7265.667854    2             
iter:  22  12:30:31  -6.25  -4.06  -7265.667820    2             
iter:  23  12:34:12  -7.18  -4.22  -7265.667806    2             
iter:  24  12:37:51  -6.82  -4.35  -7265.667832    2             
iter:  25  12:41:31  -7.56  -4.52  -7265.667834    2             

Converged after 25 iterations.

Dipole moment: (0.818575, 0.000025, 0.000749) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4322059.376747)

Kinetic:       +656.400439
Potential:     -740.459097
External:        +0.000000
XC:            -7179.625189
Entropy (-ST):   -0.925848
Local:           -1.521063
--------------------------
Free energy:   -7266.130758
Extrapolated:  -7265.667834

Fermi level: 0.27834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526     -0.04580    0.24059
  0   527      0.10568    0.21225
  0   528      0.13868    0.20041
  0   529      0.21281    0.16455

  1   526      0.04763    0.22737
  1   527      0.28776    0.11912
  1   528      0.28795    0.11900
  1   529      0.41572    0.05050


No gap

Forces in eV/Ang:
  0 Cu   -0.00362    0.00348    0.32061
  1 Cu   -0.00362    0.00348    0.32061
  2 Cu   -0.00362    0.00348    0.32061
  3 Cu   -0.00362    0.00348    0.32061
  4 Cu   -0.00414    0.00306   -0.19757
  5 Cu   -0.00414    0.00306   -0.19757
  6 Cu   -0.00414    0.00306   -0.19757
  7 Cu   -0.00414    0.00306   -0.19757
  8 Cu   -0.02636    0.02407   -0.17785
  9 Cu   -0.02636    0.02407   -0.17785
 10 Cu   -0.02636    0.02407   -0.17785
 11 Cu   -0.02636    0.02407   -0.17785
 12 Cu    0.01793   -0.01458    0.05854
 13 Cu    0.01793   -0.01458    0.05854
 14 Cu    0.01793   -0.01458    0.05854
 15 Cu    0.01793   -0.01458    0.05854
 16 Cu    0.01085   -0.00871   -0.03164
 17 Cu    0.01085   -0.00871   -0.03164
 18 Cu    0.01085   -0.00871   -0.03164
 19 Cu    0.01085   -0.00871   -0.03164
 20 Cu    0.00869   -0.00713    0.03843
 21 Cu    0.00869   -0.00713    0.03843
 22 Cu    0.00869   -0.00713    0.03843
 23 Cu    0.00869   -0.00713    0.03843
 24 Cu   -0.00857    0.00717   -0.03949
 25 Cu   -0.00857    0.00717   -0.03949
 26 Cu   -0.00857    0.00717   -0.03949
 27 Cu   -0.00857    0.00717   -0.03949
 28 Cu   -0.01112    0.00866    0.03068
 29 Cu   -0.01112    0.00866    0.03068
 30 Cu   -0.01112    0.00866    0.03068
 31 Cu   -0.01112    0.00866    0.03068
 32 Cu   -0.01782    0.01474   -0.05932
 33 Cu   -0.01782    0.01474   -0.05932
 34 Cu   -0.01782    0.01474   -0.05932
 35 Cu   -0.01782    0.01474   -0.05932
 36 Cu    0.02631   -0.02410    0.17726
 37 Cu    0.02631   -0.02410    0.17726
 38 Cu    0.02631   -0.02410    0.17726
 39 Cu    0.02631   -0.02410    0.17726
 40 Cu    0.00409   -0.00323    0.19756
 41 Cu    0.00409   -0.00323    0.19756
 42 Cu    0.00409   -0.00323    0.19756
 43 Cu    0.00409   -0.00323    0.19756
 44 Cu    0.00397   -0.00353   -0.32119
 45 Cu    0.00397   -0.00353   -0.32119
 46 Cu    0.00397   -0.00353   -0.32119
 47 Cu    0.00397   -0.00353   -0.32119
 48 Cu   -0.00362    0.00348    0.32061
 49 Cu   -0.00362    0.00348    0.32061
 50 Cu   -0.00362    0.00348    0.32061
 51 Cu   -0.00362    0.00348    0.32061
 52 Cu   -0.00414    0.00306   -0.19757
 53 Cu   -0.00414    0.00306   -0.19757
 54 Cu   -0.00414    0.00306   -0.19757
 55 Cu   -0.00414    0.00306   -0.19757
 56 Cu   -0.02636    0.02407   -0.17785
 57 Cu   -0.02636    0.02407   -0.17785
 58 Cu   -0.02636    0.02407   -0.17785
 59 Cu   -0.02636    0.02407   -0.17785
 60 Cu    0.01793   -0.01458    0.05854
 61 Cu    0.01793   -0.01458    0.05854
 62 Cu    0.01793   -0.01458    0.05854
 63 Cu    0.01793   -0.01458    0.05854
 64 Cu    0.01085   -0.00871   -0.03164
 65 Cu    0.01085   -0.00871   -0.03164
 66 Cu    0.01085   -0.00871   -0.03164
 67 Cu    0.01085   -0.00871   -0.03164
 68 Cu    0.00869   -0.00713    0.03843
 69 Cu    0.00869   -0.00713    0.03843
 70 Cu    0.00869   -0.00713    0.03843
 71 Cu    0.00869   -0.00713    0.03843
 72 Cu   -0.00857    0.00717   -0.03949
 73 Cu   -0.00857    0.00717   -0.03949
 74 Cu   -0.00857    0.00717   -0.03949
 75 Cu   -0.00857    0.00717   -0.03949
 76 Cu   -0.01112    0.00866    0.03068
 77 Cu   -0.01112    0.00866    0.03068
 78 Cu   -0.01112    0.00866    0.03068
 79 Cu   -0.01112    0.00866    0.03068
 80 Cu   -0.01782    0.01474   -0.05932
 81 Cu   -0.01782    0.01474   -0.05932
 82 Cu   -0.01782    0.01474   -0.05932
 83 Cu   -0.01782    0.01474   -0.05932
 84 Cu    0.02631   -0.02410    0.17726
 85 Cu    0.02631   -0.02410    0.17726
 86 Cu    0.02631   -0.02410    0.17726
 87 Cu    0.02631   -0.02410    0.17726
 88 Cu    0.00409   -0.00323    0.19756
 89 Cu    0.00409   -0.00323    0.19756
 90 Cu    0.00409   -0.00323    0.19756
 91 Cu    0.00409   -0.00323    0.19756
 92 Cu    0.00397   -0.00353   -0.32119
 93 Cu    0.00397   -0.00353   -0.32119
 94 Cu    0.00397   -0.00353   -0.32119
 95 Cu    0.00397   -0.00353   -0.32119

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                                
                                                                
                                                                
                                                                
                                                                
                             Cu             Cu                  
                        Cu            Cu                        
                  Cu             Cu            Cu               
             Cu            Cu            CCu                    
       Cu             Cu            Cu            Cu            
                                                                
                Cu            CCu            Cu                 
           Cu            Cu            Cu                       
                   Cu             Cu            Cu              
              Cu            Cu             Cu                   
                       Cu            Cu            Cu           
                 Cu             Cu            Cu                
                                                                
            Cu            Cu            Cu             Cu       
                     Cu            Cu            Cu             
               Cu            Cu             Cu                  
                        Cu            Cu                        
                  Cu             Cu                             
             Cu            Cu                                   
                                                                
                                                                
                                                                
                                                                

Positions:
   0 Cu     3.185280    0.000348   10.032061    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.940818    1.941169   10.032061    ( 0.0000,  0.0000,  0.0000)
   2 Cu     9.037074    0.000348   10.032061    ( 0.0000,  0.0000,  0.0000)
   3 Cu    10.792613    1.941169   10.032061    ( 0.0000,  0.0000,  0.0000)
   4 Cu    14.888817    3.529071   11.096136    ( 0.0000,  0.0000,  0.0000)
   5 Cu    13.133278    1.588250   11.096136    ( 0.0000,  0.0000,  0.0000)
   6 Cu     9.037022    3.529071   11.096136    ( 0.0000,  0.0000,  0.0000)
   7 Cu     7.281484    1.588250   11.096136    ( 0.0000,  0.0000,  0.0000)
   8 Cu    11.375518    3.178296   12.214002    ( 0.0000,  0.0000,  0.0000)
   9 Cu     9.619980    1.237475   12.214002    ( 0.0000,  0.0000,  0.0000)
  10 Cu     5.523723    3.178296   12.214002    ( 0.0000,  0.0000,  0.0000)
  11 Cu     3.768185    1.237475   12.214002    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.868870    2.821554   13.353535    ( 0.0000,  0.0000,  0.0000)
  13 Cu     6.113331    0.880734   13.353535    ( 0.0000,  0.0000,  0.0000)
  14 Cu    13.720665    2.821554   13.353535    ( 0.0000,  0.0000,  0.0000)
  15 Cu    11.965126    0.880734   13.353535    ( 0.0000,  0.0000,  0.0000)
  16 Cu     4.357085    2.469265   14.460410    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.601547    0.528444   14.460410    ( 0.0000,  0.0000,  0.0000)
  18 Cu    10.208880    2.469265   14.460410    ( 0.0000,  0.0000,  0.0000)
  19 Cu     8.453342    0.528444   14.460410    ( 0.0000,  0.0000,  0.0000)
  20 Cu    12.549383    2.116546   15.583311    ( 0.0000,  0.0000,  0.0000)
  21 Cu    10.793844    0.175725   15.583310    ( 0.0000,  0.0000,  0.0000)
  22 Cu     6.697588    2.116546   15.583311    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.942049    0.175725   15.583311    ( 0.0000,  0.0000,  0.0000)
  24 Cu     9.036579    1.765100   16.691412    ( 0.0000,  0.0000,  0.0000)
  25 Cu    10.792118    3.705921   16.691412    ( 0.0000,  0.0000,  0.0000)
  26 Cu     3.184785    1.765100   16.691412    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.940323    3.705921   16.691412    ( 0.0000,  0.0000,  0.0000)
  28 Cu     5.525248    1.412372   17.814322    ( 0.0000,  0.0000,  0.0000)
  29 Cu     7.280786    3.353193   17.814322    ( 0.0000,  0.0000,  0.0000)
  30 Cu    11.377043    1.412372   17.814322    ( 0.0000,  0.0000,  0.0000)
  31 Cu    13.132581    3.353193   17.814322    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.013500    1.060104   18.921216    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.769039    3.000925   18.921216    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.865295    1.060104   18.921216    ( 0.0000,  0.0000,  0.0000)
  35 Cu     9.620834    3.000925   18.921216    ( 0.0000,  0.0000,  0.0000)
  36 Cu    10.210427    0.703343   20.060768    ( 0.0000,  0.0000,  0.0000)
  37 Cu    11.965965    2.644164   20.060768    ( 0.0000,  0.0000,  0.0000)
  38 Cu     4.358632    0.703343   20.060768    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.114170    2.644164   20.060768    ( 0.0000,  0.0000,  0.0000)
  40 Cu     6.697128    0.352554   21.178691    ( 0.0000,  0.0000,  0.0000)
  41 Cu     8.452666    2.293375   21.178691    ( 0.0000,  0.0000,  0.0000)
  42 Cu     0.845333    0.352554   21.178691    ( 0.0000,  0.0000,  0.0000)
  43 Cu     2.600871    2.293375   21.178691    ( 0.0000,  0.0000,  0.0000)
  44 Cu     3.186039   -0.000353   22.242709    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.941577    1.940468   22.242709    ( 0.0000,  0.0000,  0.0000)
  46 Cu     9.037833   -0.000353   22.242709    ( 0.0000,  0.0000,  0.0000)
  47 Cu    10.793372    1.940467   22.242709    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.696356    3.881990   10.032061    ( 0.0000,  0.0000,  0.0000)
  49 Cu     8.451895    5.822811   10.032061    ( 0.0000,  0.0000,  0.0000)
  50 Cu    12.548151    3.881990   10.032061    ( 0.0000,  0.0000,  0.0000)
  51 Cu    14.303690    5.822811   10.032061    ( 0.0000,  0.0000,  0.0000)
  52 Cu    18.399894    7.410712   11.096136    ( 0.0000,  0.0000,  0.0000)
  53 Cu    16.644355    5.469892   11.096136    ( 0.0000,  0.0000,  0.0000)
  54 Cu    12.548099    7.410712   11.096136    ( 0.0000,  0.0000,  0.0000)
  55 Cu    10.792560    5.469892   11.096136    ( 0.0000,  0.0000,  0.0000)
  56 Cu    14.886595    7.059937   12.214002    ( 0.0000,  0.0000,  0.0000)
  57 Cu    13.131056    5.119116   12.214002    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.034800    7.059937   12.214002    ( 0.0000,  0.0000,  0.0000)
  59 Cu     7.279262    5.119116   12.214002    ( 0.0000,  0.0000,  0.0000)
  60 Cu    11.379947    6.703196   13.353535    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.624408    4.762375   13.353535    ( 0.0000,  0.0000,  0.0000)
  62 Cu    17.231742    6.703196   13.353535    ( 0.0000,  0.0000,  0.0000)
  63 Cu    15.476203    4.762375   13.353535    ( 0.0000,  0.0000,  0.0000)
  64 Cu     7.868162    6.350906   14.460410    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.112624    4.410086   14.460410    ( 0.0000,  0.0000,  0.0000)
  66 Cu    13.719957    6.350906   14.460410    ( 0.0000,  0.0000,  0.0000)
  67 Cu    11.964419    4.410086   14.460410    ( 0.0000,  0.0000,  0.0000)
  68 Cu    16.060460    5.998187   15.583310    ( 0.0000,  0.0000,  0.0000)
  69 Cu    14.304921    4.057367   15.583311    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.208665    5.998187   15.583310    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.453126    4.057367   15.583311    ( 0.0000,  0.0000,  0.0000)
  72 Cu    12.547656    5.646741   16.691412    ( 0.0000,  0.0000,  0.0000)
  73 Cu    14.303195    7.587562   16.691412    ( 0.0000,  0.0000,  0.0000)
  74 Cu     6.695862    5.646741   16.691412    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.451400    7.587562   16.691412    ( 0.0000,  0.0000,  0.0000)
  76 Cu     9.036325    5.294014   17.814322    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.791863    7.234835   17.814322    ( 0.0000,  0.0000,  0.0000)
  78 Cu    14.888120    5.294014   17.814322    ( 0.0000,  0.0000,  0.0000)
  79 Cu    16.643658    7.234835   17.814322    ( 0.0000,  0.0000,  0.0000)
  80 Cu     5.524577    4.941745   18.921216    ( 0.0000,  0.0000,  0.0000)
  81 Cu     7.280116    6.882566   18.921216    ( 0.0000,  0.0000,  0.0000)
  82 Cu    11.376372    4.941745   18.921216    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.131910    6.882566   18.921216    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.721503    4.584985   20.060768    ( 0.0000,  0.0000,  0.0000)
  85 Cu    15.477042    6.525805   20.060768    ( 0.0000,  0.0000,  0.0000)
  86 Cu     7.869709    4.584985   20.060768    ( 0.0000,  0.0000,  0.0000)
  87 Cu     9.625247    6.525805   20.060768    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.208205    4.234195   21.178691    ( 0.0000,  0.0000,  0.0000)
  89 Cu    11.963743    6.175016   21.178691    ( 0.0000,  0.0000,  0.0000)
  90 Cu     4.356410    4.234195   21.178691    ( 0.0000,  0.0000,  0.0000)
  91 Cu     6.111948    6.175016   21.178691    ( 0.0000,  0.0000,  0.0000)
  92 Cu     6.697115    3.881288   22.242709    ( 0.0000,  0.0000,  0.0000)
  93 Cu     8.452654    5.822109   22.242709    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.548910    3.881288   22.242709    ( 0.0000,  0.0000,  0.0000)
  95 Cu    14.304449    5.822109   22.242709    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1240
  2. axis:    yes    7.022154    7.763283    0.000000    60     0.1294
  3. axis:    no     0.000000    0.000000   32.274828   189     0.1708

  Lengths:  11.703590  10.468009  32.274828
  Angles:   90.000000  90.000000  47.869585

Effective grid spacing dv^(1/3) = 0.1546

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:46:06  -1.90   +inf  -7271.677762    36            
iter:   2  12:49:46  -2.10  -1.95  -7266.270618    36            
iter:   3  12:53:26  -3.80  -2.63  -7265.959356    3             
iter:   4  12:57:06  -4.47  -2.80  -7265.923862    2             
iter:   5  13:00:46  -3.87  -2.87  -7265.893682    2             
iter:   6  13:04:27  -4.18  -3.12  -7265.891083    2             
iter:   7  13:08:07  -4.60  -3.33  -7265.882590    3             
iter:   8  13:11:47  -5.47  -3.53  -7265.882287    2             
iter:   9  13:15:27  -4.89  -3.60  -7265.882835    2             
iter:  10  13:19:07  -5.99  -3.74  -7265.882110    2             
iter:  11  13:22:47  -6.25  -3.84  -7265.881730    2             
iter:  12  13:26:27  -5.57  -3.89  -7265.881370    2             
iter:  13  13:30:07  -5.82  -4.07  -7265.881126    2             
iter:  14  13:33:47  -6.77  -4.53  -7265.881016    2             
iter:  15  13:37:27  -7.27  -4.55  -7265.880991    2             
iter:  16  13:41:07  -7.46  -4.60  -7265.880977    2             

Converged after 16 iterations.

Dipole moment: (0.873039, 0.000386, -0.000377) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4322059.376747)

Kinetic:       +657.129265
Potential:     -740.829800
External:        +0.000000
XC:            -7180.279770
Entropy (-ST):   -0.920047
Local:           -1.440650
--------------------------
Free energy:   -7266.341000
Extrapolated:  -7265.880977

Fermi level: 0.27136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526     -0.05054    0.24039
  0   527      0.11680    0.20607
  0   528      0.11955    0.20507
  0   529      0.19855    0.16860

  1   526      0.04673    0.22608
  1   527      0.27768    0.12105
  1   528      0.28520    0.11637
  1   529      0.40265    0.05300


No gap

Forces in eV/Ang:
  0 Cu   -0.00133    0.00136    0.16602
  1 Cu   -0.00133    0.00136    0.16602
  2 Cu   -0.00133    0.00136    0.16602
  3 Cu   -0.00133    0.00136    0.16602
  4 Cu   -0.00110    0.00045   -0.10373
  5 Cu   -0.00110    0.00045   -0.10373
  6 Cu   -0.00110    0.00045   -0.10373
  7 Cu   -0.00110    0.00045   -0.10373
  8 Cu   -0.02428    0.02220   -0.01699
  9 Cu   -0.02428    0.02220   -0.01699
 10 Cu   -0.02428    0.02220   -0.01699
 11 Cu   -0.02428    0.02220   -0.01699
 12 Cu    0.00290   -0.00129   -0.01551
 13 Cu    0.00290   -0.00129   -0.01551
 14 Cu    0.00290   -0.00129   -0.01551
 15 Cu    0.00290   -0.00129   -0.01551
 16 Cu    0.02147   -0.01847   -0.05167
 17 Cu    0.02147   -0.01847   -0.05167
 18 Cu    0.02147   -0.01847   -0.05167
 19 Cu    0.02147   -0.01847   -0.05167
 20 Cu   -0.00235    0.00267    0.02920
 21 Cu   -0.00235    0.00267    0.02920
 22 Cu   -0.00235    0.00267    0.02920
 23 Cu   -0.00235    0.00267    0.02920
 24 Cu    0.00242   -0.00265   -0.02855
 25 Cu    0.00242   -0.00265   -0.02855
 26 Cu    0.00242   -0.00265   -0.02855
 27 Cu    0.00242   -0.00265   -0.02855
 28 Cu   -0.02159    0.01837    0.05220
 29 Cu   -0.02159    0.01837    0.05220
 30 Cu   -0.02159    0.01837    0.05220
 31 Cu   -0.02159    0.01837    0.05219
 32 Cu   -0.00282    0.00137    0.01583
 33 Cu   -0.00282    0.00137    0.01583
 34 Cu   -0.00282    0.00137    0.01583
 35 Cu   -0.00282    0.00137    0.01583
 36 Cu    0.02422   -0.02219    0.01705
 37 Cu    0.02422   -0.02219    0.01705
 38 Cu    0.02422   -0.02219    0.01705
 39 Cu    0.02422   -0.02219    0.01705
 40 Cu    0.00097   -0.00046    0.10355
 41 Cu    0.00097   -0.00046    0.10355
 42 Cu    0.00097   -0.00046    0.10355
 43 Cu    0.00097   -0.00046    0.10355
 44 Cu    0.00153   -0.00134   -0.16569
 45 Cu    0.00153   -0.00134   -0.16569
 46 Cu    0.00153   -0.00134   -0.16569
 47 Cu    0.00153   -0.00134   -0.16569
 48 Cu   -0.00133    0.00136    0.16602
 49 Cu   -0.00133    0.00136    0.16602
 50 Cu   -0.00133    0.00136    0.16602
 51 Cu   -0.00133    0.00136    0.16602
 52 Cu   -0.00110    0.00045   -0.10373
 53 Cu   -0.00110    0.00045   -0.10373
 54 Cu   -0.00110    0.00045   -0.10373
 55 Cu   -0.00110    0.00045   -0.10373
 56 Cu   -0.02428    0.02220   -0.01699
 57 Cu   -0.02428    0.02220   -0.01699
 58 Cu   -0.02428    0.02220   -0.01699
 59 Cu   -0.02428    0.02220   -0.01699
 60 Cu    0.00290   -0.00129   -0.01551
 61 Cu    0.00290   -0.00129   -0.01551
 62 Cu    0.00290   -0.00129   -0.01551
 63 Cu    0.00290   -0.00129   -0.01551
 64 Cu    0.02147   -0.01847   -0.05167
 65 Cu    0.02147   -0.01847   -0.05167
 66 Cu    0.02147   -0.01847   -0.05167
 67 Cu    0.02147   -0.01847   -0.05167
 68 Cu   -0.00235    0.00267    0.02920
 69 Cu   -0.00235    0.00267    0.02920
 70 Cu   -0.00235    0.00267    0.02920
 71 Cu   -0.00235    0.00267    0.02920
 72 Cu    0.00242   -0.00265   -0.02855
 73 Cu    0.00242   -0.00265   -0.02855
 74 Cu    0.00242   -0.00265   -0.02855
 75 Cu    0.00242   -0.00265   -0.02855
 76 Cu   -0.02159    0.01837    0.05220
 77 Cu   -0.02159    0.01837    0.05220
 78 Cu   -0.02159    0.01837    0.05220
 79 Cu   -0.02159    0.01837    0.05220
 80 Cu   -0.00282    0.00137    0.01583
 81 Cu   -0.00282    0.00137    0.01583
 82 Cu   -0.00282    0.00137    0.01583
 83 Cu   -0.00282    0.00137    0.01583
 84 Cu    0.02422   -0.02219    0.01705
 85 Cu    0.02422   -0.02219    0.01705
 86 Cu    0.02422   -0.02219    0.01705
 87 Cu    0.02422   -0.02219    0.01705
 88 Cu    0.00097   -0.00046    0.10355
 89 Cu    0.00097   -0.00046    0.10355
 90 Cu    0.00097   -0.00046    0.10355
 91 Cu    0.00097   -0.00046    0.10355
 92 Cu    0.00153   -0.00134   -0.16569
 93 Cu    0.00153   -0.00134   -0.16569
 94 Cu    0.00153   -0.00134   -0.16569
 95 Cu    0.00153   -0.00134   -0.16569

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                                
                                                                
                                                                
                                                                
                                                                
                             Cu             Cu                  
                        Cu            Cu                        
                  Cu             Cu            Cu               
             Cu            Cu            CCu                    
       Cu             Cu            Cu            Cu            
                                                                
                Cu            CCu            Cu                 
           Cu            Cu            Cu                       
                   Cu             Cu            Cu              
              Cu            Cu             Cu                   
                       Cu            Cu            Cu           
                 Cu             Cu            Cu                
                                                                
            Cu            Cu            Cu             Cu       
                     Cu            Cu            Cu             
               Cu            Cu             Cu                  
                        Cu            Cu                        
                  Cu             Cu                             
             Cu            Cu                                   
                                                                
                                                                
                                                                
                                                                

Positions:
   0 Cu     3.184984    0.000646   10.066780    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.940523    1.941466   10.066780    ( 0.0000,  0.0000,  0.0000)
   2 Cu     9.036779    0.000646   10.066780    ( 0.0000,  0.0000,  0.0000)
   3 Cu    10.792318    1.941466   10.066780    ( 0.0000,  0.0000,  0.0000)
   4 Cu    14.888555    3.529200   11.074487    ( 0.0000,  0.0000,  0.0000)
   5 Cu    13.133016    1.588379   11.074487    ( 0.0000,  0.0000,  0.0000)
   6 Cu     9.036760    3.529200   11.074487    ( 0.0000,  0.0000,  0.0000)
   7 Cu     7.281222    1.588379   11.074487    ( 0.0000,  0.0000,  0.0000)
   8 Cu    11.370761    3.182644   12.208184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     9.615222    1.241823   12.208184    ( 0.0000,  0.0000,  0.0000)
  10 Cu     5.518966    3.182644   12.208184    ( 0.0000,  0.0000,  0.0000)
  11 Cu     3.763427    1.241824   12.208184    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.869669    2.821097   13.351675    ( 0.0000,  0.0000,  0.0000)
  13 Cu     6.114130    0.880276   13.351675    ( 0.0000,  0.0000,  0.0000)
  14 Cu    13.721464    2.821097   13.351675    ( 0.0000,  0.0000,  0.0000)
  15 Cu    11.965925    0.880276   13.351675    ( 0.0000,  0.0000,  0.0000)
  16 Cu     4.361098    2.465823   14.450669    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.605559    0.525002   14.450669    ( 0.0000,  0.0000,  0.0000)
  18 Cu    10.212893    2.465823   14.450669    ( 0.0000,  0.0000,  0.0000)
  19 Cu     8.457354    0.525002   14.450669    ( 0.0000,  0.0000,  0.0000)
  20 Cu    12.549099    2.116913   15.589136    ( 0.0000,  0.0000,  0.0000)
  21 Cu    10.793560    0.176092   15.589136    ( 0.0000,  0.0000,  0.0000)
  22 Cu     6.697304    2.116913   15.589136    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.941765    0.176092   15.589136    ( 0.0000,  0.0000,  0.0000)
  24 Cu     9.036879    1.764737   16.685686    ( 0.0000,  0.0000,  0.0000)
  25 Cu    10.792418    3.705558   16.685686    ( 0.0000,  0.0000,  0.0000)
  26 Cu     3.185084    1.764737   16.685686    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.940623    3.705558   16.685686    ( 0.0000,  0.0000,  0.0000)
  28 Cu     5.521210    1.415795   17.824142    ( 0.0000,  0.0000,  0.0000)
  29 Cu     7.276748    3.356615   17.824142    ( 0.0000,  0.0000,  0.0000)
  30 Cu    11.373005    1.415795   17.824142    ( 0.0000,  0.0000,  0.0000)
  31 Cu    13.128543    3.356615   17.824142    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.012718    1.060579   18.923122    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.768256    3.001400   18.923122    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.864513    1.060579   18.923122    ( 0.0000,  0.0000,  0.0000)
  35 Cu     9.620051    3.001400   18.923122    ( 0.0000,  0.0000,  0.0000)
  36 Cu    10.215171    0.698995   20.066588    ( 0.0000,  0.0000,  0.0000)
  37 Cu    11.970710    2.639816   20.066588    ( 0.0000,  0.0000,  0.0000)
  38 Cu     4.363377    0.698995   20.066588    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.118915    2.639816   20.066588    ( 0.0000,  0.0000,  0.0000)
  40 Cu     6.697365    0.352420   21.200309    ( 0.0000,  0.0000,  0.0000)
  41 Cu     8.452904    2.293241   21.200309    ( 0.0000,  0.0000,  0.0000)
  42 Cu     0.845571    0.352420   21.200309    ( 0.0000,  0.0000,  0.0000)
  43 Cu     2.601109    2.293241   21.200309    ( 0.0000,  0.0000,  0.0000)
  44 Cu     3.186375   -0.000648   22.208042    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.941913    1.940173   22.208042    ( 0.0000,  0.0000,  0.0000)
  46 Cu     9.038170   -0.000648   22.208042    ( 0.0000,  0.0000,  0.0000)
  47 Cu    10.793708    1.940173   22.208042    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.696061    3.882287   10.066780    ( 0.0000,  0.0000,  0.0000)
  49 Cu     8.451600    5.823108   10.066780    ( 0.0000,  0.0000,  0.0000)
  50 Cu    12.547856    3.882287   10.066780    ( 0.0000,  0.0000,  0.0000)
  51 Cu    14.303394    5.823108   10.066780    ( 0.0000,  0.0000,  0.0000)
  52 Cu    18.399632    7.410841   11.074487    ( 0.0000,  0.0000,  0.0000)
  53 Cu    16.644093    5.470020   11.074487    ( 0.0000,  0.0000,  0.0000)
  54 Cu    12.547837    7.410841   11.074487    ( 0.0000,  0.0000,  0.0000)
  55 Cu    10.792298    5.470020   11.074487    ( 0.0000,  0.0000,  0.0000)
  56 Cu    14.881838    7.064286   12.208184    ( 0.0000,  0.0000,  0.0000)
  57 Cu    13.126299    5.123465   12.208184    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.030043    7.064286   12.208184    ( 0.0000,  0.0000,  0.0000)
  59 Cu     7.274504    5.123465   12.208184    ( 0.0000,  0.0000,  0.0000)
  60 Cu    11.380746    6.702738   13.351675    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.625207    4.761917   13.351674    ( 0.0000,  0.0000,  0.0000)
  62 Cu    17.232540    6.702738   13.351675    ( 0.0000,  0.0000,  0.0000)
  63 Cu    15.477002    4.761917   13.351675    ( 0.0000,  0.0000,  0.0000)
  64 Cu     7.872175    6.347465   14.450669    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.116636    4.406644   14.450669    ( 0.0000,  0.0000,  0.0000)
  66 Cu    13.723969    6.347465   14.450669    ( 0.0000,  0.0000,  0.0000)
  67 Cu    11.968431    4.406644   14.450669    ( 0.0000,  0.0000,  0.0000)
  68 Cu    16.060176    5.998554   15.589136    ( 0.0000,  0.0000,  0.0000)
  69 Cu    14.304637    4.057733   15.589136    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.208381    5.998554   15.589136    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.452842    4.057733   15.589136    ( 0.0000,  0.0000,  0.0000)
  72 Cu    12.547956    5.646379   16.685686    ( 0.0000,  0.0000,  0.0000)
  73 Cu    14.303494    7.587199   16.685686    ( 0.0000,  0.0000,  0.0000)
  74 Cu     6.696161    5.646379   16.685686    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.451700    7.587199   16.685686    ( 0.0000,  0.0000,  0.0000)
  76 Cu     9.032287    5.297436   17.824142    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.787825    7.238257   17.824142    ( 0.0000,  0.0000,  0.0000)
  78 Cu    14.884081    5.297436   17.824142    ( 0.0000,  0.0000,  0.0000)
  79 Cu    16.639620    7.238257   17.824142    ( 0.0000,  0.0000,  0.0000)
  80 Cu     5.523795    4.942221   18.923122    ( 0.0000,  0.0000,  0.0000)
  81 Cu     7.279333    6.883042   18.923122    ( 0.0000,  0.0000,  0.0000)
  82 Cu    11.375589    4.942221   18.923122    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.131128    6.883042   18.923122    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.726248    4.580637   20.066588    ( 0.0000,  0.0000,  0.0000)
  85 Cu    15.481787    6.521458   20.066588    ( 0.0000,  0.0000,  0.0000)
  86 Cu     7.874454    4.580637   20.066588    ( 0.0000,  0.0000,  0.0000)
  87 Cu     9.629992    6.521458   20.066588    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.208442    4.234062   21.200309    ( 0.0000,  0.0000,  0.0000)
  89 Cu    11.963981    6.174883   21.200309    ( 0.0000,  0.0000,  0.0000)
  90 Cu     4.356648    4.234062   21.200309    ( 0.0000,  0.0000,  0.0000)
  91 Cu     6.112186    6.174883   21.200309    ( 0.0000,  0.0000,  0.0000)
  92 Cu     6.697452    3.880993   22.208042    ( 0.0000,  0.0000,  0.0000)
  93 Cu     8.452990    5.821814   22.208042    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.549247    3.880993   22.208042    ( 0.0000,  0.0000,  0.0000)
  95 Cu    14.304785    5.821814   22.208042    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1240
  2. axis:    yes    7.022154    7.763283    0.000000    60     0.1294
  3. axis:    no     0.000000    0.000000   32.274828   189     0.1708

  Lengths:  11.703590  10.468009  32.274828
  Angles:   90.000000  90.000000  47.869585

Effective grid spacing dv^(1/3) = 0.1546

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:45:41  -1.95   +inf  -7271.061802    35            
iter:   2  13:49:21  -2.16  -1.98  -7266.244476    35            
iter:   3  13:53:01  -3.98  -2.70  -7266.003407    3             
iter:   4  13:56:40  -4.30  -2.86  -7266.010710    3             
iter:   5  14:00:20  -4.04  -2.89  -7265.969619    3             
iter:   6  14:03:59  -4.73  -3.18  -7265.963954    2             
iter:   7  14:07:39  -4.43  -3.37  -7265.962566    2             
iter:   8  14:11:18  -5.76  -3.58  -7265.962091    2             
iter:   9  14:14:58  -4.58  -3.63  -7265.961647    2             
iter:  10  14:18:37  -5.99  -3.69  -7265.960412    2             
iter:  11  14:22:17  -5.34  -3.89  -7265.959980    2             
iter:  12  14:25:57  -6.24  -4.12  -7265.960067    2             
iter:  13  14:29:36  -6.26  -4.10  -7265.959974    2             
iter:  14  14:33:15  -6.74  -4.46  -7265.959742    2             
iter:  15  14:36:55  -6.31  -4.58  -7265.959595    2             
iter:  16  14:40:34  -7.02  -4.64  -7265.959574    2             
iter:  17  14:44:13  -7.58  -4.68  -7265.959573    2             

Converged after 17 iterations.

Dipole moment: (0.806009, 0.000014, 0.000379) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4322059.376747)

Kinetic:       +661.053506
Potential:     -744.003792
External:        +0.000000
XC:            -7181.161415
Entropy (-ST):   -0.916431
Local:           -1.389655
--------------------------
Free energy:   -7266.417789
Extrapolated:  -7265.959573

Fermi level: 0.26049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526     -0.04940    0.23921
  0   527      0.10139    0.20769
  0   528      0.12577    0.19842
  0   529      0.18276    0.17127

  1   526      0.04024    0.22512
  1   527      0.26321    0.12330
  1   528      0.27495    0.11598
  1   529      0.38032    0.05795


No gap

Forces in eV/Ang:
  0 Cu   -0.00257    0.00239    0.00775
  1 Cu   -0.00257    0.00239    0.00775
  2 Cu   -0.00257    0.00239    0.00775
  3 Cu   -0.00257    0.00239    0.00775
  4 Cu    0.00568   -0.00538   -0.01454
  5 Cu    0.00568   -0.00538   -0.01454
  6 Cu    0.00568   -0.00538   -0.01454
  7 Cu    0.00568   -0.00538   -0.01454
  8 Cu   -0.01835    0.01689    0.07412
  9 Cu   -0.01835    0.01689    0.07412
 10 Cu   -0.01835    0.01689    0.07412
 11 Cu   -0.01835    0.01689    0.07412
 12 Cu   -0.00342    0.00398   -0.03632
 13 Cu   -0.00342    0.00398   -0.03632
 14 Cu   -0.00342    0.00398   -0.03632
 15 Cu   -0.00342    0.00398   -0.03632
 16 Cu    0.00387   -0.00289   -0.01844
 17 Cu    0.00387   -0.00289   -0.01844
 18 Cu    0.00387   -0.00289   -0.01844
 19 Cu    0.00387   -0.00289   -0.01844
 20 Cu    0.00432   -0.00357    0.00264
 21 Cu    0.00432   -0.00357    0.00265
 22 Cu    0.00432   -0.00357    0.00265
 23 Cu    0.00432   -0.00357    0.00264
 24 Cu   -0.00432    0.00360   -0.00323
 25 Cu   -0.00432    0.00360   -0.00323
 26 Cu   -0.00432    0.00360   -0.00323
 27 Cu   -0.00432    0.00360   -0.00323
 28 Cu   -0.00390    0.00287    0.01798
 29 Cu   -0.00390    0.00287    0.01798
 30 Cu   -0.00390    0.00287    0.01798
 31 Cu   -0.00390    0.00287    0.01798
 32 Cu    0.00338   -0.00391    0.03601
 33 Cu    0.00338   -0.00391    0.03601
 34 Cu    0.00338   -0.00391    0.03601
 35 Cu    0.00338   -0.00391    0.03601
 36 Cu    0.01819   -0.01685   -0.07411
 37 Cu    0.01819   -0.01685   -0.07411
 38 Cu    0.01819   -0.01685   -0.07411
 39 Cu    0.01819   -0.01685   -0.07411
 40 Cu   -0.00553    0.00521    0.01434
 41 Cu   -0.00553    0.00521    0.01434
 42 Cu   -0.00553    0.00521    0.01434
 43 Cu   -0.00553    0.00521    0.01434
 44 Cu    0.00263   -0.00234   -0.00832
 45 Cu    0.00263   -0.00234   -0.00832
 46 Cu    0.00263   -0.00234   -0.00832
 47 Cu    0.00263   -0.00234   -0.00832
 48 Cu   -0.00257    0.00239    0.00775
 49 Cu   -0.00257    0.00239    0.00775
 50 Cu   -0.00257    0.00239    0.00775
 51 Cu   -0.00257    0.00239    0.00775
 52 Cu    0.00568   -0.00538   -0.01454
 53 Cu    0.00568   -0.00538   -0.01454
 54 Cu    0.00568   -0.00538   -0.01454
 55 Cu    0.00568   -0.00538   -0.01454
 56 Cu   -0.01835    0.01689    0.07412
 57 Cu   -0.01835    0.01689    0.07412
 58 Cu   -0.01835    0.01689    0.07412
 59 Cu   -0.01835    0.01689    0.07412
 60 Cu   -0.00342    0.00398   -0.03632
 61 Cu   -0.00342    0.00398   -0.03632
 62 Cu   -0.00342    0.00398   -0.03632
 63 Cu   -0.00342    0.00398   -0.03632
 64 Cu    0.00387   -0.00289   -0.01844
 65 Cu    0.00387   -0.00290   -0.01844
 66 Cu    0.00387   -0.00289   -0.01844
 67 Cu    0.00387   -0.00289   -0.01844
 68 Cu    0.00432   -0.00357    0.00264
 69 Cu    0.00432   -0.00357    0.00264
 70 Cu    0.00432   -0.00357    0.00264
 71 Cu    0.00432   -0.00357    0.00264
 72 Cu   -0.00432    0.00360   -0.00323
 73 Cu   -0.00432    0.00360   -0.00323
 74 Cu   -0.00432    0.00360   -0.00323
 75 Cu   -0.00432    0.00360   -0.00323
 76 Cu   -0.00390    0.00287    0.01798
 77 Cu   -0.00390    0.00287    0.01797
 78 Cu   -0.00390    0.00287    0.01797
 79 Cu   -0.00390    0.00287    0.01797
 80 Cu    0.00338   -0.00391    0.03601
 81 Cu    0.00338   -0.00391    0.03601
 82 Cu    0.00338   -0.00391    0.03601
 83 Cu    0.00338   -0.00391    0.03601
 84 Cu    0.01819   -0.01685   -0.07411
 85 Cu    0.01819   -0.01685   -0.07411
 86 Cu    0.01819   -0.01685   -0.07411
 87 Cu    0.01819   -0.01685   -0.07411
 88 Cu   -0.00553    0.00521    0.01434
 89 Cu   -0.00553    0.00521    0.01434
 90 Cu   -0.00553    0.00521    0.01434
 91 Cu   -0.00553    0.00521    0.01434
 92 Cu    0.00263   -0.00234   -0.00832
 93 Cu    0.00263   -0.00234   -0.00832
 94 Cu    0.00263   -0.00234   -0.00832
 95 Cu    0.00263   -0.00234   -0.00832

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                                
                                                                
                                                                
                                                                
                                                                
                             Cu             Cu                  
                        Cu            Cu                        
                  Cu             Cu            Cu               
             Cu            Cu            CCu                    
       Cu             Cu            Cu            Cu            
                              Cu             Cu                 
                Cu            CCu            Cu                 
           Cu            Cu            Cu                       
                   Cu             Cu            Cu              
              Cu            Cu             Cu                   
                       Cu            Cu            Cu           
                 Cu             Cu            Cu                
                                                                
            Cu            Cu            Cu             Cu       
                     Cu            Cu            Cu             
               Cu            Cu             Cu                  
                        Cu            Cu                        
                  Cu             Cu                             
             Cu            Cu                                   
                                                                
                                                                
                                                                
                                                                

Positions:
   0 Cu     3.184669    0.000940   10.071516    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.940207    1.941761   10.071516    ( 0.0000,  0.0000,  0.0000)
   2 Cu     9.036464    0.000941   10.071516    ( 0.0000,  0.0000,  0.0000)
   3 Cu    10.792002    1.941761   10.071516    ( 0.0000,  0.0000,  0.0000)
   4 Cu    14.889119    3.528654   11.070514    ( 0.0000,  0.0000,  0.0000)
   5 Cu    13.133580    1.587833   11.070514    ( 0.0000,  0.0000,  0.0000)
   6 Cu     9.037324    3.528654   11.070514    ( 0.0000,  0.0000,  0.0000)
   7 Cu     7.281785    1.587833   11.070514    ( 0.0000,  0.0000,  0.0000)
   8 Cu    11.368405    3.184810   12.214448    ( 0.0000,  0.0000,  0.0000)
   9 Cu     9.612866    1.243989   12.214448    ( 0.0000,  0.0000,  0.0000)
  10 Cu     5.516610    3.184810   12.214448    ( 0.0000,  0.0000,  0.0000)
  11 Cu     3.761071    1.243989   12.214448    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.869479    2.821386   13.348196    ( 0.0000,  0.0000,  0.0000)
  13 Cu     6.113941    0.880566   13.348196    ( 0.0000,  0.0000,  0.0000)
  14 Cu    13.721274    2.821386   13.348196    ( 0.0000,  0.0000,  0.0000)
  15 Cu    11.965736    0.880566   13.348196    ( 0.0000,  0.0000,  0.0000)
  16 Cu     4.361749    2.465314   14.448076    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606211    0.524494   14.448076    ( 0.0000,  0.0000,  0.0000)
  18 Cu    10.213544    2.465314   14.448076    ( 0.0000,  0.0000,  0.0000)
  19 Cu     8.458005    0.524494   14.448076    ( 0.0000,  0.0000,  0.0000)
  20 Cu    12.549621    2.116486   15.589949    ( 0.0000,  0.0000,  0.0000)
  21 Cu    10.794083    0.175665   15.589949    ( 0.0000,  0.0000,  0.0000)
  22 Cu     6.697827    2.116486   15.589949    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.942288    0.175665   15.589949    ( 0.0000,  0.0000,  0.0000)
  24 Cu     9.036358    1.765167   16.684806    ( 0.0000,  0.0000,  0.0000)
  25 Cu    10.791897    3.705988   16.684806    ( 0.0000,  0.0000,  0.0000)
  26 Cu     3.184563    1.765167   16.684806    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.940102    3.705988   16.684806    ( 0.0000,  0.0000,  0.0000)
  28 Cu     5.520551    1.416300   17.826681    ( 0.0000,  0.0000,  0.0000)
  29 Cu     7.276090    3.357121   17.826681    ( 0.0000,  0.0000,  0.0000)
  30 Cu    11.372346    1.416300   17.826681    ( 0.0000,  0.0000,  0.0000)
  31 Cu    13.127885    3.357120   17.826681    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.012905    1.060299   18.926563    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.768443    3.001119   18.926563    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.864700    1.060299   18.926563    ( 0.0000,  0.0000,  0.0000)
  35 Cu     9.620238    3.001119   18.926563    ( 0.0000,  0.0000,  0.0000)
  36 Cu    10.217509    0.696834   20.060320    ( 0.0000,  0.0000,  0.0000)
  37 Cu    11.973048    2.637655   20.060320    ( 0.0000,  0.0000,  0.0000)
  38 Cu     4.365715    0.696834   20.060320    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.121253    2.637655   20.060320    ( 0.0000,  0.0000,  0.0000)
  40 Cu     6.696816    0.352947   21.204259    ( 0.0000,  0.0000,  0.0000)
  41 Cu     8.452354    2.293768   21.204259    ( 0.0000,  0.0000,  0.0000)
  42 Cu     0.845021    0.352947   21.204259    ( 0.0000,  0.0000,  0.0000)
  43 Cu     2.600559    2.293768   21.204259    ( 0.0000,  0.0000,  0.0000)
  44 Cu     3.186701   -0.000938   22.203242    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.942240    1.939883   22.203242    ( 0.0000,  0.0000,  0.0000)
  46 Cu     9.038496   -0.000938   22.203242    ( 0.0000,  0.0000,  0.0000)
  47 Cu    10.794034    1.939883   22.203242    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.695746    3.882582   10.071516    ( 0.0000,  0.0000,  0.0000)
  49 Cu     8.451284    5.823403   10.071516    ( 0.0000,  0.0000,  0.0000)
  50 Cu    12.547541    3.882582   10.071516    ( 0.0000,  0.0000,  0.0000)
  51 Cu    14.303079    5.823403   10.071516    ( 0.0000,  0.0000,  0.0000)
  52 Cu    18.400196    7.410296   11.070514    ( 0.0000,  0.0000,  0.0000)
  53 Cu    16.644657    5.469475   11.070514    ( 0.0000,  0.0000,  0.0000)
  54 Cu    12.548401    7.410296   11.070514    ( 0.0000,  0.0000,  0.0000)
  55 Cu    10.792862    5.469475   11.070514    ( 0.0000,  0.0000,  0.0000)
  56 Cu    14.879482    7.066452   12.214448    ( 0.0000,  0.0000,  0.0000)
  57 Cu    13.123943    5.125631   12.214448    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.027687    7.066452   12.214448    ( 0.0000,  0.0000,  0.0000)
  59 Cu     7.272148    5.125631   12.214448    ( 0.0000,  0.0000,  0.0000)
  60 Cu    11.380556    6.703028   13.348196    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.625018    4.762207   13.348196    ( 0.0000,  0.0000,  0.0000)
  62 Cu    17.232351    6.703028   13.348196    ( 0.0000,  0.0000,  0.0000)
  63 Cu    15.476812    4.762207   13.348196    ( 0.0000,  0.0000,  0.0000)
  64 Cu     7.872826    6.346956   14.448076    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.117288    4.406135   14.448076    ( 0.0000,  0.0000,  0.0000)
  66 Cu    13.724621    6.346956   14.448076    ( 0.0000,  0.0000,  0.0000)
  67 Cu    11.969082    4.406135   14.448076    ( 0.0000,  0.0000,  0.0000)
  68 Cu    16.060698    5.998127   15.589949    ( 0.0000,  0.0000,  0.0000)
  69 Cu    14.305160    4.057307   15.589949    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.208903    5.998127   15.589949    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.453365    4.057307   15.589949    ( 0.0000,  0.0000,  0.0000)
  72 Cu    12.547435    5.646809   16.684806    ( 0.0000,  0.0000,  0.0000)
  73 Cu    14.302974    7.587630   16.684806    ( 0.0000,  0.0000,  0.0000)
  74 Cu     6.695640    5.646809   16.684806    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.451179    7.587630   16.684806    ( 0.0000,  0.0000,  0.0000)
  76 Cu     9.031628    5.297941   17.826681    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.787167    7.238762   17.826681    ( 0.0000,  0.0000,  0.0000)
  78 Cu    14.883423    5.297941   17.826681    ( 0.0000,  0.0000,  0.0000)
  79 Cu    16.638961    7.238762   17.826681    ( 0.0000,  0.0000,  0.0000)
  80 Cu     5.523982    4.941940   18.926563    ( 0.0000,  0.0000,  0.0000)
  81 Cu     7.279520    6.882761   18.926563    ( 0.0000,  0.0000,  0.0000)
  82 Cu    11.375777    4.941940   18.926563    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.131315    6.882761   18.926563    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.728586    4.578475   20.060320    ( 0.0000,  0.0000,  0.0000)
  85 Cu    15.484125    6.519296   20.060320    ( 0.0000,  0.0000,  0.0000)
  86 Cu     7.876792    4.578475   20.060320    ( 0.0000,  0.0000,  0.0000)
  87 Cu     9.632330    6.519296   20.060320    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.207893    4.234589   21.204259    ( 0.0000,  0.0000,  0.0000)
  89 Cu    11.963431    6.175409   21.204259    ( 0.0000,  0.0000,  0.0000)
  90 Cu     4.356098    4.234589   21.204259    ( 0.0000,  0.0000,  0.0000)
  91 Cu     6.111636    6.175409   21.204259    ( 0.0000,  0.0000,  0.0000)
  92 Cu     6.697778    3.880704   22.203242    ( 0.0000,  0.0000,  0.0000)
  93 Cu     8.453317    5.821525   22.203242    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.549573    3.880704   22.203242    ( 0.0000,  0.0000,  0.0000)
  95 Cu    14.305111    5.821524   22.203242    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1240
  2. axis:    yes    7.022154    7.763283    0.000000    60     0.1294
  3. axis:    no     0.000000    0.000000   32.274828   189     0.1708

  Lengths:  11.703590  10.468009  32.274828
  Angles:   90.000000  90.000000  47.869585

Effective grid spacing dv^(1/3) = 0.1546

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:48:49  -3.47   +inf  -7265.993262    2             
iter:   2  14:52:28  -4.77  -3.11  -7265.980417    2             
iter:   3  14:56:08  -4.74  -3.23  -7265.984104    2             
iter:   4  14:59:47  -4.49  -3.22  -7265.969727    3             
iter:   5  15:03:27  -6.06  -3.75  -7265.969325    2             
iter:   6  15:07:07  -5.19  -3.82  -7265.968540    2             
iter:   7  15:10:47  -6.10  -4.11  -7265.968699    2             
iter:   8  15:14:27  -5.88  -4.19  -7265.968253    2             
iter:   9  15:18:07  -6.31  -4.32  -7265.968278    2             
iter:  10  15:21:47  -6.89  -4.36  -7265.968255    2             
iter:  11  15:25:27  -7.39  -4.61  -7265.968216    2             
iter:  12  15:29:06  -7.12  -4.65  -7265.968227    2             
iter:  13  15:32:47  -7.83  -4.92  -7265.968235    2             

Converged after 13 iterations.

Dipole moment: (0.648890, -0.000318, 0.000119) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4322059.376747)

Kinetic:       +661.194779
Potential:     -744.110943
External:        +0.000000
XC:            -7181.218181
Entropy (-ST):   -0.917150
Local:           -1.375314
--------------------------
Free energy:   -7266.426810
Extrapolated:  -7265.968235

Fermi level: 0.25675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526     -0.04817    0.23869
  0   527      0.10091    0.20653
  0   528      0.12528    0.19708
  0   529      0.18048    0.17049

  1   526      0.03537    0.22537
  1   527      0.25941    0.12334
  1   528      0.27031    0.11654
  1   529      0.37435    0.05895


No gap

Forces in eV/Ang:
  0 Cu   -0.00251    0.00231    0.00290
  1 Cu   -0.00251    0.00231    0.00290
  2 Cu   -0.00251    0.00231    0.00290
  3 Cu   -0.00251    0.00231    0.00290
  4 Cu    0.00032   -0.00037   -0.00173
  5 Cu    0.00032   -0.00037   -0.00173
  6 Cu    0.00032   -0.00037   -0.00173
  7 Cu    0.00032   -0.00037   -0.00173
  8 Cu   -0.00629    0.00603    0.03731
  9 Cu   -0.00629    0.00603    0.03731
 10 Cu   -0.00629    0.00603    0.03731
 11 Cu   -0.00629    0.00603    0.03731
 12 Cu   -0.00673    0.00677   -0.01883
 13 Cu   -0.00674    0.00677   -0.01883
 14 Cu   -0.00673    0.00677   -0.01883
 15 Cu   -0.00673    0.00677   -0.01883
 16 Cu   -0.00148    0.00179    0.00927
 17 Cu   -0.00148    0.00179    0.00927
 18 Cu   -0.00148    0.00179    0.00927
 19 Cu   -0.00148    0.00179    0.00927
 20 Cu    0.00169   -0.00129   -0.00673
 21 Cu    0.00169   -0.00129   -0.00673
 22 Cu    0.00169   -0.00129   -0.00673
 23 Cu    0.00169   -0.00129   -0.00673
 24 Cu   -0.00169    0.00130    0.00652
 25 Cu   -0.00169    0.00130    0.00652
 26 Cu   -0.00169    0.00130    0.00652
 27 Cu   -0.00169    0.00130    0.00652
 28 Cu    0.00143   -0.00178   -0.00939
 29 Cu    0.00143   -0.00178   -0.00939
 30 Cu    0.00143   -0.00178   -0.00939
 31 Cu    0.00143   -0.00178   -0.00939
 32 Cu    0.00669   -0.00672    0.01861
 33 Cu    0.00669   -0.00672    0.01861
 34 Cu    0.00669   -0.00672    0.01861
 35 Cu    0.00669   -0.00672    0.01861
 36 Cu    0.00627   -0.00610   -0.03755
 37 Cu    0.00627   -0.00610   -0.03755
 38 Cu    0.00627   -0.00610   -0.03755
 39 Cu    0.00627   -0.00610   -0.03756
 40 Cu   -0.00033    0.00037    0.00164
 41 Cu   -0.00033    0.00037    0.00163
 42 Cu   -0.00033    0.00037    0.00163
 43 Cu   -0.00033    0.00037    0.00163
 44 Cu    0.00258   -0.00231   -0.00300
 45 Cu    0.00258   -0.00231   -0.00300
 46 Cu    0.00258   -0.00231   -0.00300
 47 Cu    0.00258   -0.00231   -0.00300
 48 Cu   -0.00251    0.00231    0.00290
 49 Cu   -0.00251    0.00231    0.00290
 50 Cu   -0.00251    0.00231    0.00290
 51 Cu   -0.00251    0.00231    0.00290
 52 Cu    0.00032   -0.00037   -0.00173
 53 Cu    0.00032   -0.00037   -0.00173
 54 Cu    0.00032   -0.00037   -0.00173
 55 Cu    0.00032   -0.00037   -0.00173
 56 Cu   -0.00629    0.00603    0.03731
 57 Cu   -0.00629    0.00603    0.03731
 58 Cu   -0.00629    0.00603    0.03731
 59 Cu   -0.00629    0.00603    0.03731
 60 Cu   -0.00673    0.00677   -0.01883
 61 Cu   -0.00673    0.00677   -0.01883
 62 Cu   -0.00673    0.00677   -0.01882
 63 Cu   -0.00673    0.00677   -0.01883
 64 Cu   -0.00148    0.00179    0.00927
 65 Cu   -0.00148    0.00179    0.00927
 66 Cu   -0.00148    0.00179    0.00927
 67 Cu   -0.00148    0.00179    0.00927
 68 Cu    0.00169   -0.00129   -0.00673
 69 Cu    0.00169   -0.00129   -0.00673
 70 Cu    0.00169   -0.00129   -0.00673
 71 Cu    0.00169   -0.00129   -0.00673
 72 Cu   -0.00169    0.00130    0.00652
 73 Cu   -0.00169    0.00130    0.00652
 74 Cu   -0.00169    0.00130    0.00652
 75 Cu   -0.00169    0.00130    0.00652
 76 Cu    0.00143   -0.00178   -0.00939
 77 Cu    0.00143   -0.00178   -0.00939
 78 Cu    0.00143   -0.00178   -0.00939
 79 Cu    0.00143   -0.00178   -0.00939
 80 Cu    0.00669   -0.00672    0.01861
 81 Cu    0.00669   -0.00672    0.01861
 82 Cu    0.00669   -0.00672    0.01861
 83 Cu    0.00669   -0.00672    0.01861
 84 Cu    0.00627   -0.00610   -0.03755
 85 Cu    0.00627   -0.00610   -0.03755
 86 Cu    0.00627   -0.00610   -0.03755
 87 Cu    0.00627   -0.00610   -0.03755
 88 Cu   -0.00033    0.00037    0.00163
 89 Cu   -0.00034    0.00037    0.00163
 90 Cu   -0.00034    0.00037    0.00163
 91 Cu   -0.00034    0.00037    0.00163
 92 Cu    0.00258   -0.00231   -0.00300
 93 Cu    0.00258   -0.00231   -0.00300
 94 Cu    0.00258   -0.00231   -0.00300
 95 Cu    0.00258   -0.00231   -0.00300

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                                
                                                                
                                                                
                                                                
                                                                
                             Cu             Cu                  
                        Cu            Cu                        
                  Cu             Cu            Cu               
             Cu            Cu            CCu                    
       Cu             Cu            Cu            Cu            
                              Cu             Cu                 
                Cu            CCu            Cu                 
           Cu            Cu            Cu                       
                   Cu             Cu            Cu              
              Cu            Cu             Cu                   
                       Cu            Cu            Cu           
                 Cu             Cu            Cu                
                                                                
            Cu            Cu            Cu             Cu       
                     Cu            Cu            Cu             
               Cu            Cu             Cu                  
                        Cu            Cu                        
                  Cu             Cu                             
             Cu            Cu                                   
                                                                
                                                                
                                                                
                                                                

Positions:
   0 Cu     3.184190    0.001383   10.074228    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.939728    1.942204   10.074228    ( 0.0000,  0.0000,  0.0000)
   2 Cu     9.035985    0.001383   10.074228    ( 0.0000,  0.0000,  0.0000)
   3 Cu    10.791523    1.942204   10.074228    ( 0.0000,  0.0000,  0.0000)
   4 Cu    14.889244    3.528518   11.068681    ( 0.0000,  0.0000,  0.0000)
   5 Cu    13.133706    1.587697   11.068681    ( 0.0000,  0.0000,  0.0000)
   6 Cu     9.037449    3.528518   11.068681    ( 0.0000,  0.0000,  0.0000)
   7 Cu     7.281911    1.587697   11.068681    ( 0.0000,  0.0000,  0.0000)
   8 Cu    11.366873    3.186259   12.220751    ( 0.0000,  0.0000,  0.0000)
   9 Cu     9.611334    1.245439   12.220751    ( 0.0000,  0.0000,  0.0000)
  10 Cu     5.515078    3.186259   12.220751    ( 0.0000,  0.0000,  0.0000)
  11 Cu     3.759539    1.245439   12.220751    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.868429    2.822474   13.344823    ( 0.0000,  0.0000,  0.0000)
  13 Cu     6.112891    0.881653   13.344823    ( 0.0000,  0.0000,  0.0000)
  14 Cu    13.720224    2.822474   13.344823    ( 0.0000,  0.0000,  0.0000)
  15 Cu    11.964685    0.881653   13.344823    ( 0.0000,  0.0000,  0.0000)
  16 Cu     4.361660    2.465487   14.449030    ( 0.0000,  0.0000,  0.0000)
  17 Cu     2.606122    0.524666   14.449030    ( 0.0000,  0.0000,  0.0000)
  18 Cu    10.213455    2.465487   14.449030    ( 0.0000,  0.0000,  0.0000)
  19 Cu     8.457917    0.524666   14.449030    ( 0.0000,  0.0000,  0.0000)
  20 Cu    12.550025    2.116171   15.589154    ( 0.0000,  0.0000,  0.0000)
  21 Cu    10.794486    0.175351   15.589154    ( 0.0000,  0.0000,  0.0000)
  22 Cu     6.698230    2.116171   15.589154    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.942691    0.175351   15.589154    ( 0.0000,  0.0000,  0.0000)
  24 Cu     9.035957    1.765485   16.685550    ( 0.0000,  0.0000,  0.0000)
  25 Cu    10.791495    3.706306   16.685550    ( 0.0000,  0.0000,  0.0000)
  26 Cu     3.184162    1.765485   16.685549    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.939700    3.706306   16.685549    ( 0.0000,  0.0000,  0.0000)
  28 Cu     5.520630    1.416128   17.825694    ( 0.0000,  0.0000,  0.0000)
  29 Cu     7.276169    3.356949   17.825694    ( 0.0000,  0.0000,  0.0000)
  30 Cu    11.372425    1.416128   17.825694    ( 0.0000,  0.0000,  0.0000)
  31 Cu    13.127963    3.356949   17.825694    ( 0.0000,  0.0000,  0.0000)
  32 Cu     2.013948    1.059221   18.929892    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.769486    3.000042   18.929892    ( 0.0000,  0.0000,  0.0000)
  34 Cu     7.865742    1.059221   18.929892    ( 0.0000,  0.0000,  0.0000)
  35 Cu     9.621281    3.000042   18.929892    ( 0.0000,  0.0000,  0.0000)
  36 Cu    10.219036    0.695374   20.053973    ( 0.0000,  0.0000,  0.0000)
  37 Cu    11.974574    2.636195   20.053974    ( 0.0000,  0.0000,  0.0000)
  38 Cu     4.367241    0.695374   20.053974    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.122780    2.636195   20.053973    ( 0.0000,  0.0000,  0.0000)
  40 Cu     6.696690    0.353079   21.206073    ( 0.0000,  0.0000,  0.0000)
  41 Cu     8.452229    2.293900   21.206073    ( 0.0000,  0.0000,  0.0000)
  42 Cu     0.844895    0.353079   21.206073    ( 0.0000,  0.0000,  0.0000)
  43 Cu     2.600434    2.293900   21.206073    ( 0.0000,  0.0000,  0.0000)
  44 Cu     3.187195   -0.001379   22.200501    ( 0.0000,  0.0000,  0.0000)
  45 Cu     4.942734    1.939441   22.200501    ( 0.0000,  0.0000,  0.0000)
  46 Cu     9.038990   -0.001379   22.200501    ( 0.0000,  0.0000,  0.0000)
  47 Cu    10.794529    1.939441   22.200501    ( 0.0000,  0.0000,  0.0000)
  48 Cu     6.695267    3.883025   10.074228    ( 0.0000,  0.0000,  0.0000)
  49 Cu     8.450805    5.823845   10.074228    ( 0.0000,  0.0000,  0.0000)
  50 Cu    12.547061    3.883025   10.074228    ( 0.0000,  0.0000,  0.0000)
  51 Cu    14.302600    5.823845   10.074228    ( 0.0000,  0.0000,  0.0000)
  52 Cu    18.400321    7.410160   11.068681    ( 0.0000,  0.0000,  0.0000)
  53 Cu    16.644783    5.469339   11.068681    ( 0.0000,  0.0000,  0.0000)
  54 Cu    12.548526    7.410160   11.068681    ( 0.0000,  0.0000,  0.0000)
  55 Cu    10.792988    5.469339   11.068681    ( 0.0000,  0.0000,  0.0000)
  56 Cu    14.877949    7.067901   12.220751    ( 0.0000,  0.0000,  0.0000)
  57 Cu    13.122411    5.127080   12.220751    ( 0.0000,  0.0000,  0.0000)
  58 Cu     9.026155    7.067901   12.220751    ( 0.0000,  0.0000,  0.0000)
  59 Cu     7.270616    5.127080   12.220751    ( 0.0000,  0.0000,  0.0000)
  60 Cu    11.379506    6.704115   13.344823    ( 0.0000,  0.0000,  0.0000)
  61 Cu     9.623967    4.763295   13.344823    ( 0.0000,  0.0000,  0.0000)
  62 Cu    17.231301    6.704115   13.344823    ( 0.0000,  0.0000,  0.0000)
  63 Cu    15.475762    4.763295   13.344823    ( 0.0000,  0.0000,  0.0000)
  64 Cu     7.872737    6.347128   14.449030    ( 0.0000,  0.0000,  0.0000)
  65 Cu     6.117199    4.406307   14.449030    ( 0.0000,  0.0000,  0.0000)
  66 Cu    13.724532    6.347128   14.449030    ( 0.0000,  0.0000,  0.0000)
  67 Cu    11.968994    4.406307   14.449030    ( 0.0000,  0.0000,  0.0000)
  68 Cu    16.061101    5.997813   15.589154    ( 0.0000,  0.0000,  0.0000)
  69 Cu    14.305563    4.056992   15.589154    ( 0.0000,  0.0000,  0.0000)
  70 Cu    10.209307    5.997813   15.589154    ( 0.0000,  0.0000,  0.0000)
  71 Cu     8.453768    4.056992   15.589154    ( 0.0000,  0.0000,  0.0000)
  72 Cu    12.547033    5.647126   16.685550    ( 0.0000,  0.0000,  0.0000)
  73 Cu    14.302572    7.587947   16.685549    ( 0.0000,  0.0000,  0.0000)
  74 Cu     6.695239    5.647126   16.685549    ( 0.0000,  0.0000,  0.0000)
  75 Cu     8.450777    7.587947   16.685549    ( 0.0000,  0.0000,  0.0000)
  76 Cu     9.031707    5.297770   17.825694    ( 0.0000,  0.0000,  0.0000)
  77 Cu    10.787246    7.238591   17.825694    ( 0.0000,  0.0000,  0.0000)
  78 Cu    14.883502    5.297770   17.825694    ( 0.0000,  0.0000,  0.0000)
  79 Cu    16.639040    7.238591   17.825694    ( 0.0000,  0.0000,  0.0000)
  80 Cu     5.525024    4.940863   18.929892    ( 0.0000,  0.0000,  0.0000)
  81 Cu     7.280563    6.881683   18.929892    ( 0.0000,  0.0000,  0.0000)
  82 Cu    11.376819    4.940863   18.929892    ( 0.0000,  0.0000,  0.0000)
  83 Cu    13.132358    6.881684   18.929892    ( 0.0000,  0.0000,  0.0000)
  84 Cu    13.730113    4.577015   20.053974    ( 0.0000,  0.0000,  0.0000)
  85 Cu    15.485651    6.517836   20.053974    ( 0.0000,  0.0000,  0.0000)
  86 Cu     7.878318    4.577015   20.053974    ( 0.0000,  0.0000,  0.0000)
  87 Cu     9.633856    6.517836   20.053974    ( 0.0000,  0.0000,  0.0000)
  88 Cu    10.207767    4.234721   21.206073    ( 0.0000,  0.0000,  0.0000)
  89 Cu    11.963305    6.175542   21.206073    ( 0.0000,  0.0000,  0.0000)
  90 Cu     4.355972    4.234721   21.206073    ( 0.0000,  0.0000,  0.0000)
  91 Cu     6.111511    6.175542   21.206073    ( 0.0000,  0.0000,  0.0000)
  92 Cu     6.698272    3.880262   22.200501    ( 0.0000,  0.0000,  0.0000)
  93 Cu     8.453811    5.821083   22.200501    ( 0.0000,  0.0000,  0.0000)
  94 Cu    12.550067    3.880262   22.200501    ( 0.0000,  0.0000,  0.0000)
  95 Cu    14.305606    5.821083   22.200501    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.703590    0.000000    0.000000    70     0.1240
  2. axis:    yes    7.022154    7.763283    0.000000    60     0.1294
  3. axis:    no     0.000000    0.000000   32.274828   189     0.1708

  Lengths:  11.703590  10.468009  32.274828
  Angles:   90.000000  90.000000  47.869585

Effective grid spacing dv^(1/3) = 0.1546

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:37:22  -3.57   +inf  -7266.040343    3             
iter:   2  15:41:02  -4.09  -2.90  -7265.978007    3             
iter:   3  15:44:41  -5.30  -3.47  -7265.973619    2             
iter:   4  15:48:21  -5.06  -3.53  -7265.974678    2             
iter:   5  15:52:01  -5.59  -3.57  -7265.971802    2             
iter:   6  15:55:41  -5.93  -3.97  -7265.971433    2             
iter:   7  15:59:21  -6.07  -4.15  -7265.971580    2             
iter:   8  16:03:01  -7.30  -4.35  -7265.971466    2             
iter:   9  16:06:40  -5.73  -4.41  -7265.971415    2             
iter:  10  16:10:21  -7.04  -4.51  -7265.971346    2             
iter:  11  16:14:01  -7.88  -4.64  -7265.971364    2             

Converged after 11 iterations.

Dipole moment: (0.685943, -0.000552, -0.000756) |e|*Ang

Energy contributions relative to reference atoms: (reference = -4322059.376747)

Kinetic:       +661.243704
Potential:     -744.124163
External:        +0.000000
XC:            -7181.262969
Entropy (-ST):   -0.918085
Local:           -1.368892
--------------------------
Free energy:   -7266.430406
Extrapolated:  -7265.971364

Fermi level: 0.25509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   526     -0.04579    0.23824
  0   527      0.10183    0.20560
  0   528      0.12582    0.19615
  0   529      0.18043    0.16961

  1   526      0.03315    0.22549
  1   527      0.25769    0.12337
  1   528      0.26798    0.11695
  1   529      0.37187    0.05931


No gap

Forces in eV/Ang:
  0 Cu   -0.00329    0.00304    0.01377
  1 Cu   -0.00329    0.00304    0.01377
  2 Cu   -0.00329    0.00304    0.01377
  3 Cu   -0.00329    0.00304    0.01377
  4 Cu   -0.00081    0.00083    0.00683
  5 Cu   -0.00081    0.00083    0.00683
  6 Cu   -0.00081    0.00083    0.00683
  7 Cu   -0.00081    0.00083    0.00683
  8 Cu   -0.00271    0.00278    0.00239
  9 Cu   -0.00272    0.00278    0.00239
 10 Cu   -0.00272    0.00278    0.00239
 11 Cu   -0.00272    0.00278    0.00239
 12 Cu   -0.00259    0.00275    0.00050
 13 Cu   -0.00259    0.00275    0.00050
 14 Cu   -0.00259    0.00275    0.00050
 15 Cu   -0.00259    0.00275    0.00050
 16 Cu   -0.00673    0.00638    0.01753
 17 Cu   -0.00673    0.00638    0.01753
 18 Cu   -0.00673    0.00638    0.01753
 19 Cu   -0.00673    0.00638    0.01753
 20 Cu    0.00012    0.00002   -0.00829
 21 Cu    0.00012    0.00002   -0.00829
 22 Cu    0.00012    0.00002   -0.00829
 23 Cu    0.00012    0.00002   -0.00829
 24 Cu   -0.00013   -0.00003    0.00958
 25 Cu   -0.00013   -0.00003    0.00958
 26 Cu   -0.00013   -0.00003    0.00958
 27 Cu   -0.00013   -0.00003    0.00958
 28 Cu    0.00673   -0.00641   -0.01665
 29 Cu    0.00673   -0.00641   -0.01665
 30 Cu    0.00673   -0.00641   -0.01665
 31 Cu    0.00673   -0.00641   -0.01665
 32 Cu    0.00263   -0.00279    0.00037
 33 Cu    0.00263   -0.00279    0.00037
 34 Cu    0.00263   -0.00279    0.00037
 35 Cu    0.00263   -0.00279    0.00037
 36 Cu    0.00270   -0.00278   -0.00186
 37 Cu    0.00270   -0.00278   -0.00186
 38 Cu    0.00270   -0.00278   -0.00186
 39 Cu    0.00270   -0.00278   -0.00186
 40 Cu    0.00075   -0.00076   -0.00644
 41 Cu    0.00075   -0.00076   -0.00644
 42 Cu    0.00075   -0.00076   -0.00644
 43 Cu    0.00075   -0.00076   -0.00644
 44 Cu    0.00327   -0.00300   -0.01293
 45 Cu    0.00327   -0.00300   -0.01293
 46 Cu    0.00327   -0.00300   -0.01293
 47 Cu    0.00327   -0.00300   -0.01293
 48 Cu   -0.00329    0.00304    0.01377
 49 Cu   -0.00329    0.00304    0.01377
 50 Cu   -0.00329    0.00304    0.01377
 51 Cu   -0.00329    0.00304    0.01377
 52 Cu   -0.00081    0.00083    0.00683
 53 Cu   -0.00081    0.00083    0.00683
 54 Cu   -0.00081    0.00083    0.00683
 55 Cu   -0.00081    0.00083    0.00683
 56 Cu   -0.00271    0.00278    0.00239
 57 Cu   -0.00271    0.00278    0.00239
 58 Cu   -0.00272    0.00278    0.00239
 59 Cu   -0.00272    0.00278    0.00239
 60 Cu   -0.00259    0.00275    0.00050
 61 Cu   -0.00259    0.00275    0.00050
 62 Cu   -0.00259    0.00275    0.00050
 63 Cu   -0.00259    0.00275    0.00050
 64 Cu   -0.00673    0.00638    0.01753
 65 Cu   -0.00673    0.00638    0.01753
 66 Cu   -0.00673    0.00638    0.01753
 67 Cu   -0.00673    0.00638    0.01753
 68 Cu    0.00012    0.00002   -0.00829
 69 Cu    0.00012    0.00002   -0.00829
 70 Cu    0.00012    0.00002   -0.00829
 71 Cu    0.00012    0.00002   -0.00829
 72 Cu   -0.00013   -0.00003    0.00958
 73 Cu   -0.00013   -0.00003    0.00958
 74 Cu   -0.00013   -0.00003    0.00958
 75 Cu   -0.00013   -0.00003    0.00958
 76 Cu    0.00673   -0.00641   -0.01665
 77 Cu    0.00673   -0.00641   -0.01665
 78 Cu    0.00673   -0.00641   -0.01665
 79 Cu    0.00673   -0.00641   -0.01665
 80 Cu    0.00263   -0.00279    0.00037
 81 Cu    0.00263   -0.00279    0.00037
 82 Cu    0.00263   -0.00279    0.00037
 83 Cu    0.00263   -0.00279    0.00037
 84 Cu    0.00270   -0.00278   -0.00186
 85 Cu    0.00270   -0.00278   -0.00186
 86 Cu    0.00270   -0.00278   -0.00186
 87 Cu    0.00270   -0.00278   -0.00186
 88 Cu    0.00075   -0.00076   -0.00644
 89 Cu    0.00075   -0.00076   -0.00644
 90 Cu    0.00075   -0.00076   -0.00644
 91 Cu    0.00075   -0.00076   -0.00644
 92 Cu    0.00327   -0.00300   -0.01293
 93 Cu    0.00327   -0.00300   -0.01293
 94 Cu    0.00327   -0.00300   -0.01293
 95 Cu    0.00327   -0.00300   -0.01293

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    86.605    86.605   0.5% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    163.936   163.936   0.9% |
Hamiltonian:                               125.888     0.284   0.0% |
 Atomic:                                     1.492     0.006   0.0% |
  XC Correction:                             1.486     1.486   0.0% |
 Calculate atomic Hamiltonians:             10.506    10.506   0.1% |
 Communicate:                                1.261     1.261   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.026     0.026   0.0% |
 XC 3D grid:                               112.316    17.658   0.1% |
  VdW-DF integral:                          94.658     0.306   0.0% |
   Convolution:                              3.456     3.456   0.0% |
   FFT:                                      1.861     1.861   0.0% |
   gather:                                  58.675    58.675   0.3% |
   hmm1:                                     1.580     1.580   0.0% |
   hmm2:                                     1.711     1.711   0.0% |
   iFFT:                                     2.854     2.854   0.0% |
   potential:                               20.063     0.251   0.0% |
    collect:                                 1.230     1.230   0.0% |
    p1:                                      7.114     7.114   0.0% |
    p2:                                      2.767     2.767   0.0% |
    sum:                                     8.701     8.701   0.0% |
   splines:                                  4.153     4.153   0.0% |
LCAO initialization:                       267.158     0.121   0.0% |
 LCAO eigensolver:                          18.055     0.012   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                13.179    13.179   0.1% |
  Orbital Layouts:                           4.510     4.510   0.0% |
  Potential matrix:                          0.090     0.090   0.0% |
  Sum over cells:                            0.265     0.265   0.0% |
 LCAO to grid:                             245.541   245.541   1.3% ||
 Set positions (LCAO WFS):                   3.441     2.763   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:                                    0.534     0.534   0.0% |
  mktci:                                     0.140     0.140   0.0% |
PWDescriptor:                                0.113     0.113   0.0% |
Redistribute:                                0.003     0.003   0.0% |
SCF-cycle:                               17871.874  1864.339  10.0% |---|
 Davidson:                               12542.721  1900.189  10.2% |---|
  Apply H:                                1997.238  1989.163  10.7% |---|
   HMM T:                                    8.075     8.075   0.0% |
  Subspace diag:                          2522.806     0.012   0.0% |
   calc_h_matrix:                         2166.476   168.765   0.9% |
    Apply H:                              1997.711  1989.380  10.7% |---|
     HMM T:                                  8.331     8.331   0.0% |
   diagonalize:                             23.129    23.129   0.1% |
   rotate_psi:                             333.189   333.189   1.8% ||
  calc. matrices:                         5149.553  1171.188   6.3% |--|
   Apply H:                               3978.365  3962.177  21.3% |--------|
    HMM T:                                  16.188    16.188   0.1% |
  diagonalize:                             301.984   301.984   1.6% ||
  rotate_psi:                              670.952   670.952   3.6% ||
 Density:                                 1558.732     0.002   0.0% |
  Atomic density matrices:                   1.480     1.480   0.0% |
  Mix:                                     238.076   238.076   1.3% ||
  Multipole moments:                         0.068     0.068   0.0% |
  Pseudo density:                         1319.107  1319.104   7.1% |--|
   Symmetrize density:                       0.003     0.003   0.0% |
 Hamiltonian:                             1861.753     4.058   0.0% |
  Atomic:                                   23.164     0.087   0.0% |
   XC Correction:                           23.077    23.077   0.1% |
  Calculate atomic Hamiltonians:           175.290   175.290   0.9% |
  Communicate:                              12.404    12.404   0.1% |
  Poisson:                                   0.384     0.384   0.0% |
  XC 3D grid:                             1646.452   269.503   1.5% ||
   VdW-DF integral:                       1376.949     4.762   0.0% |
    Convolution:                            51.852    51.852   0.3% |
    FFT:                                    28.737    28.737   0.2% |
    gather:                                892.323   892.323   4.8% |-|
    hmm1:                                   24.815    24.815   0.1% |
    hmm2:                                   25.982    25.982   0.1% |
    iFFT:                                   41.217    41.217   0.2% |
    potential:                             307.261     3.964   0.0% |
     collect:                               17.794    17.794   0.1% |
     p1:                                   108.606   108.606   0.6% |
     p2:                                    43.614    43.614   0.2% |
     sum:                                  133.284   133.284   0.7% |
    splines:                                 0.001     0.001   0.0% |
 Orthonormalize:                            44.329     0.001   0.0% |
  calc_s_matrix:                             5.079     5.079   0.0% |
  inverse-cholesky:                          0.858     0.858   0.0% |
  projections:                              28.192    28.192   0.2% |
  rotate_psi_s:                             10.199    10.199   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      55.730    55.730   0.3% |
-------------------------------------------------------------------
Total:                                             18571.307 100.0%

Memory usage: 2.95 GiB
Date: Thu Apr 28 16:14:34 2022
