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

User:   thorkong@node044.cluster
Date:   Wed Apr  6 13:56:10 2022
Arch:   x86_64
Pid:    89360
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:  16

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: -2431158.399420

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): 63070, 63184
  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: 45*48*175 grid
  Fine grid: 90*96*350 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 90*96*350 grid
  Using the BEEF-vdW Exchange-Correlation functional
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 226.30 MiB
  Calculator: 852.71 MiB
    Density: 85.38 MiB
      Arrays: 37.51 MiB
      Localized functions: 33.37 MiB
      Mixer: 14.50 MiB
    Hamiltonian: 25.20 MiB
      Arrays: 24.52 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.68 MiB
    Wavefunctions: 742.12 MiB
      Arrays psit_nG: 348.04 MiB
      Eigensolver: 372.76 MiB
      Projections: 2.68 MiB
      Projectors: 3.62 MiB
      PW-descriptor: 15.02 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 54
Number of atomic orbitals: 810
Number of bands in calculation: 361
Bands to converge: occupied states only
Number of valence electrons: 594

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     1.882998    1.834004   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574497    0.525503   11.850500    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191499    0.525503   11.850500    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882998    1.834004   13.701000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574497    0.525503   15.551500    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191499    0.525503   15.551500    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882998    1.834004   17.402000    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574497    0.525503   19.252500    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191499    0.525503   19.252500    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574497    3.142505   11.850500    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574497    3.142505   15.551500    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.574497    3.142505   19.252500    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.117002    1.834004   10.000000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808501    0.525503   11.850500    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.117002    1.834004   13.701000    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808501    0.525503   15.551500    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.117002    1.834004   17.402000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808501    0.525503   19.252500    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.500000    1.834004   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.500000    4.451007   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191499    3.142505   11.850500    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.808501    3.142505   11.850500    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.500000    1.834004   13.701000    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.500000    4.451007   13.701000    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191499    3.142505   15.551500    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808501    3.142505   15.551500    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.500000    1.834004   17.402000    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.500000    4.451007   17.402000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.191499    3.142505   19.252500    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.808501    3.142505   19.252500    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.882998    4.451007   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882998    7.068009   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.574497    5.759508   11.850500    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191499    5.759508   11.850500    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882998    4.451007   13.701000    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882998    7.068009   13.701000    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574497    5.759508   15.551500    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191499    5.759508   15.551500    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882998    4.451007   17.402000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882998    7.068009   17.402000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574497    5.759508   19.252500    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191499    5.759508   19.252500    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.117002    4.451007   10.000000    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.117002    7.068009   10.000000    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.808501    5.759508   11.850500    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.117002    4.451007   13.701000    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.117002    7.068009   13.701000    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808501    5.759508   15.551500    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.117002    4.451007   17.402000    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.117002    7.068009   17.402000    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808501    5.759508   19.252500    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.500000    7.068009   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.500000    7.068009   13.701000    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.500000    7.068009   17.402000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565051

Effective grid spacing dv^(1/3) = 0.1710

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:44  +0.29   +inf  -4113.572055    3             
iter:   2  14:01:40  -1.62  -1.21  -4102.375210    34            
iter:   3  14:03:36  -1.02  -1.29  -4087.889360    34            
iter:   4  14:05:32  -1.68  -1.54  -4087.197954    36            
iter:   5  14:07:29  -1.74  -1.66  -4087.729321    2             
iter:   6  14:09:24  -2.05  -1.97  -4086.831452    33            
iter:   7  14:11:21  -3.12  -2.01  -4086.376334    4             
iter:   8  14:13:17  -3.34  -2.14  -4086.288306    3             
iter:   9  14:15:12  -2.24  -2.18  -4085.681642    4             
iter:  10  14:17:09  -3.21  -2.70  -4085.680358    3             
iter:  11  14:19:05  -3.26  -2.76  -4085.638528    3             
iter:  12  14:21:00  -4.64  -3.12  -4085.636261    3             
iter:  13  14:22:57  -4.20  -3.21  -4085.629262    3             
iter:  14  14:24:53  -4.77  -3.31  -4085.629144    3             
iter:  15  14:26:49  -5.04  -3.38  -4085.629153    2             
iter:  16  14:28:44  -5.10  -3.50  -4085.626845    3             
iter:  17  14:30:41  -5.23  -3.57  -4085.626468    3             
iter:  18  14:32:33  -5.75  -4.05  -4085.626425    2             
iter:  19  14:34:30  -6.81  -4.19  -4085.626420    2             
iter:  20  14:36:26  -6.05  -4.26  -4085.626419    2             
iter:  21  14:38:21  -7.31  -4.34  -4085.626424    2             
iter:  22  14:40:18  -6.70  -4.39  -4085.626394    2             
iter:  23  14:42:14  -7.24  -4.51  -4085.626391    2             
iter:  24  14:44:10  -7.27  -4.62  -4085.626386    2             
iter:  25  14:46:05  -7.85  -4.70  -4085.626391    2             

Converged after 25 iterations.

Dipole moment: (-12.714037, -27.430883, 0.000194) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2431158.399420)

Kinetic:       +371.608363
Potential:     -418.537591
External:        +0.000000
XC:            -4037.484255
Entropy (-ST):   -0.610375
Local:           -0.907721
--------------------------
Free energy:   -4085.931578
Extrapolated:  -4085.626391

Fermi level: -0.42026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -0.68970    0.23417
  0   296     -0.59960    0.21434
  0   297     -0.49598    0.17019
  0   298     -0.43422    0.13371

  1   295     -0.93178    0.24851
  1   296     -0.75758    0.24171
  1   297     -0.58196    0.20860
  1   298      0.02669    0.00283


No gap

Forces in eV/Ang:
  0 Cu   -0.00007    0.00023    0.10901
  1 Cu   -0.00007    0.00015   -0.14137
  2 Cu   -0.00007    0.00015   -0.14137
  3 Cu   -0.00006    0.00013   -0.00563
  4 Cu   -0.00005    0.00013    0.00481
  5 Cu   -0.00005    0.00013    0.00482
  6 Cu   -0.00005    0.00014    0.14091
  7 Cu   -0.00007    0.00022   -0.10980
  8 Cu   -0.00007    0.00022   -0.10980
  9 Cu   -0.00007    0.00015   -0.14137
 10 Cu   -0.00005    0.00013    0.00481
 11 Cu   -0.00007    0.00022   -0.10980
 12 Cu   -0.00007    0.00023    0.10901
 13 Cu   -0.00007    0.00016   -0.14137
 14 Cu   -0.00006    0.00013   -0.00563
 15 Cu   -0.00005    0.00013    0.00482
 16 Cu   -0.00005    0.00014    0.14091
 17 Cu   -0.00007    0.00022   -0.10980
 18 Cu   -0.00007    0.00023    0.10901
 19 Cu   -0.00007    0.00023    0.10901
 20 Cu   -0.00007    0.00016   -0.14137
 21 Cu   -0.00007    0.00015   -0.14137
 22 Cu   -0.00006    0.00013   -0.00563
 23 Cu   -0.00006    0.00013   -0.00563
 24 Cu   -0.00005    0.00013    0.00482
 25 Cu   -0.00006    0.00013    0.00482
 26 Cu   -0.00005    0.00014    0.14091
 27 Cu   -0.00005    0.00014    0.14091
 28 Cu   -0.00007    0.00022   -0.10980
 29 Cu   -0.00007    0.00022   -0.10980
 30 Cu   -0.00007    0.00023    0.10901
 31 Cu   -0.00007    0.00023    0.10901
 32 Cu   -0.00007    0.00015   -0.14137
 33 Cu   -0.00007    0.00015   -0.14137
 34 Cu   -0.00006    0.00013   -0.00563
 35 Cu   -0.00006    0.00013   -0.00563
 36 Cu   -0.00005    0.00013    0.00481
 37 Cu   -0.00005    0.00013    0.00482
 38 Cu   -0.00005    0.00014    0.14091
 39 Cu   -0.00005    0.00014    0.14091
 40 Cu   -0.00007    0.00022   -0.10980
 41 Cu   -0.00007    0.00022   -0.10980
 42 Cu   -0.00007    0.00023    0.10901
 43 Cu   -0.00007    0.00023    0.10901
 44 Cu   -0.00007    0.00015   -0.14137
 45 Cu   -0.00006    0.00013   -0.00563
 46 Cu   -0.00006    0.00013   -0.00563
 47 Cu   -0.00005    0.00013    0.00482
 48 Cu   -0.00005    0.00014    0.14091
 49 Cu   -0.00005    0.00014    0.14091
 50 Cu   -0.00007    0.00022   -0.10980
 51 Cu   -0.00007    0.00023    0.10901
 52 Cu   -0.00006    0.00013   -0.00563
 53 Cu   -0.00005    0.00014    0.14091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.882990    1.834027   10.010901    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574490    0.525519   11.836363    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191492    0.525519   11.836363    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882992    1.834018   13.700437    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574491    0.525516   15.551981    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191493    0.525516   15.551982    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882993    1.834018   17.416091    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574490    0.525525   19.241520    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191492    0.525525   19.241520    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574490    3.142521   11.836363    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574491    3.142518   15.551981    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.574490    3.142527   19.241520    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.116995    1.834027   10.010901    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808494    0.525519   11.836363    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116996    1.834018   13.700437    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808496    0.525516   15.551982    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116997    1.834018   17.416091    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808495    0.525525   19.241520    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.499993    1.834027   10.010901    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.499993    4.451030   10.010901    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191492    3.142521   11.836363    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.808494    3.142521   11.836363    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499994    1.834018   13.700437    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499994    4.451020   13.700437    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191493    3.142518   15.551982    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808496    3.142518   15.551982    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499995    1.834018   17.416091    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499995    4.451020   17.416091    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.191492    3.142528   19.241520    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.808495    3.142528   19.241520    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.882990    4.451030   10.010901    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882990    7.068032   10.010901    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.574490    5.759523   11.836363    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191492    5.759523   11.836363    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882992    4.451020   13.700437    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882992    7.068022   13.700437    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574491    5.759520   15.551981    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191493    5.759520   15.551982    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882993    4.451020   17.416091    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882993    7.068023   17.416091    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574490    5.759530   19.241520    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191492    5.759530   19.241520    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.116995    4.451030   10.010901    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.116995    7.068032   10.010901    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.808494    5.759523   11.836363    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116996    4.451020   13.700437    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116996    7.068022   13.700437    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808496    5.759520   15.551982    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116997    4.451020   17.416091    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.116997    7.068023   17.416091    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808495    5.759530   19.241520    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499993    7.068032   10.010901    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499994    7.068022   13.700437    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499995    7.068023   17.416091    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565051

Effective grid spacing dv^(1/3) = 0.1710

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:48:35  -2.09   +inf  -4087.028702    33            
iter:   2  14:50:32  -2.76  -2.13  -4085.724867    34            
iter:   3  14:52:28  -3.48  -2.70  -4085.685581    3             
iter:   4  14:54:24  -3.49  -2.84  -4085.669747    3             
iter:   5  14:56:22  -4.82  -3.32  -4085.665833    3             
iter:   6  14:58:18  -4.53  -3.49  -4085.664018    2             
iter:   7  15:00:14  -5.25  -3.61  -4085.664642    3             
iter:   8  15:02:06  -6.00  -3.70  -4085.664563    2             
iter:   9  15:04:01  -5.43  -3.80  -4085.663287    3             
iter:  10  15:05:59  -5.29  -3.87  -4085.662891    2             
iter:  11  15:07:54  -6.31  -4.25  -4085.662935    2             
iter:  12  15:09:51  -6.65  -4.29  -4085.663009    2             
iter:  13  15:11:47  -6.58  -4.46  -4085.662952    2             
iter:  14  15:13:43  -7.33  -4.56  -4085.662940    2             
iter:  15  15:15:41  -8.25  -4.67  -4085.662936    2             

Converged after 15 iterations.

Dipole moment: (-12.715543, -27.430964, 0.000642) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2431158.399420)

Kinetic:       +372.600907
Potential:     -419.254225
External:        +0.000000
XC:            -4037.832829
Entropy (-ST):   -0.610955
Local:           -0.871311
--------------------------
Free energy:   -4085.968413
Extrapolated:  -4085.662936

Fermi level: -0.41547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -0.69153    0.23513
  0   296     -0.59079    0.21309
  0   297     -0.48292    0.16563
  0   298     -0.42846    0.13311

  1   295     -0.93232    0.24858
  1   296     -0.76561    0.24268
  1   297     -0.57047    0.20623
  1   298      0.05213    0.00231


No gap

Forces in eV/Ang:
  0 Cu   -0.00007    0.00021    0.03802
  1 Cu   -0.00007    0.00016   -0.03090
  2 Cu   -0.00007    0.00016   -0.03090
  3 Cu   -0.00006    0.00014   -0.03963
  4 Cu   -0.00006    0.00013    0.03805
  5 Cu   -0.00006    0.00013    0.03804
  6 Cu   -0.00006    0.00015    0.03016
  7 Cu   -0.00006    0.00019   -0.04047
  8 Cu   -0.00006    0.00019   -0.04047
  9 Cu   -0.00007    0.00016   -0.03090
 10 Cu   -0.00006    0.00013    0.03805
 11 Cu   -0.00006    0.00019   -0.04047
 12 Cu   -0.00007    0.00021    0.03802
 13 Cu   -0.00007    0.00016   -0.03090
 14 Cu   -0.00006    0.00014   -0.03963
 15 Cu   -0.00006    0.00013    0.03804
 16 Cu   -0.00006    0.00015    0.03016
 17 Cu   -0.00006    0.00019   -0.04047
 18 Cu   -0.00007    0.00021    0.03802
 19 Cu   -0.00007    0.00021    0.03802
 20 Cu   -0.00007    0.00016   -0.03090
 21 Cu   -0.00007    0.00016   -0.03090
 22 Cu   -0.00006    0.00014   -0.03963
 23 Cu   -0.00006    0.00014   -0.03963
 24 Cu   -0.00006    0.00013    0.03804
 25 Cu   -0.00006    0.00013    0.03804
 26 Cu   -0.00006    0.00015    0.03016
 27 Cu   -0.00006    0.00015    0.03016
 28 Cu   -0.00006    0.00019   -0.04047
 29 Cu   -0.00006    0.00019   -0.04047
 30 Cu   -0.00007    0.00021    0.03802
 31 Cu   -0.00007    0.00021    0.03802
 32 Cu   -0.00007    0.00016   -0.03090
 33 Cu   -0.00007    0.00016   -0.03090
 34 Cu   -0.00006    0.00014   -0.03963
 35 Cu   -0.00006    0.00014   -0.03963
 36 Cu   -0.00006    0.00013    0.03804
 37 Cu   -0.00006    0.00013    0.03804
 38 Cu   -0.00006    0.00015    0.03016
 39 Cu   -0.00006    0.00015    0.03016
 40 Cu   -0.00006    0.00019   -0.04047
 41 Cu   -0.00006    0.00019   -0.04047
 42 Cu   -0.00007    0.00021    0.03802
 43 Cu   -0.00007    0.00021    0.03802
 44 Cu   -0.00007    0.00016   -0.03089
 45 Cu   -0.00006    0.00014   -0.03963
 46 Cu   -0.00006    0.00014   -0.03963
 47 Cu   -0.00006    0.00013    0.03804
 48 Cu   -0.00006    0.00014    0.03016
 49 Cu   -0.00006    0.00015    0.03016
 50 Cu   -0.00006    0.00019   -0.04047
 51 Cu   -0.00007    0.00021    0.03802
 52 Cu   -0.00006    0.00014   -0.03963
 53 Cu   -0.00006    0.00015    0.03016

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     1.882980    1.834058   10.017163    ( 0.0000,  0.0000,  0.0000)
   1 Cu     0.574479    0.525542   11.830785    ( 0.0000,  0.0000,  0.0000)
   2 Cu     3.191482    0.525542   11.830784    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.882983    1.834038   13.694912    ( 0.0000,  0.0000,  0.0000)
   4 Cu     0.574483    0.525535   15.557280    ( 0.0000,  0.0000,  0.0000)
   5 Cu     3.191485    0.525535   15.557280    ( 0.0000,  0.0000,  0.0000)
   6 Cu     1.882984    1.834040   17.421564    ( 0.0000,  0.0000,  0.0000)
   7 Cu     0.574482    0.525554   19.234911    ( 0.0000,  0.0000,  0.0000)
   8 Cu     3.191484    0.525554   19.234911    ( 0.0000,  0.0000,  0.0000)
   9 Cu     0.574480    3.142544   11.830784    ( 0.0000,  0.0000,  0.0000)
  10 Cu     0.574483    3.142538   15.557280    ( 0.0000,  0.0000,  0.0000)
  11 Cu     0.574482    3.142556   19.234911    ( 0.0000,  0.0000,  0.0000)
  12 Cu     7.116984    1.834058   10.017163    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.808484    0.525542   11.830784    ( 0.0000,  0.0000,  0.0000)
  14 Cu     7.116987    1.834038   13.694912    ( 0.0000,  0.0000,  0.0000)
  15 Cu     5.808487    0.525535   15.557280    ( 0.0000,  0.0000,  0.0000)
  16 Cu     7.116989    1.834040   17.421564    ( 0.0000,  0.0000,  0.0000)
  17 Cu     5.808486    0.525554   19.234911    ( 0.0000,  0.0000,  0.0000)
  18 Cu     4.499982    1.834058   10.017163    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.499982    4.451060   10.017163    ( 0.0000,  0.0000,  0.0000)
  20 Cu     3.191482    3.142544   11.830784    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.808484    3.142544   11.830785    ( 0.0000,  0.0000,  0.0000)
  22 Cu     4.499985    1.834038   13.694912    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.499985    4.451040   13.694912    ( 0.0000,  0.0000,  0.0000)
  24 Cu     3.191485    3.142538   15.557280    ( 0.0000,  0.0000,  0.0000)
  25 Cu     5.808487    3.142538   15.557280    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.499986    1.834040   17.421564    ( 0.0000,  0.0000,  0.0000)
  27 Cu     4.499986    4.451042   17.421564    ( 0.0000,  0.0000,  0.0000)
  28 Cu     3.191484    3.142556   19.234911    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.808486    3.142556   19.234911    ( 0.0000,  0.0000,  0.0000)
  30 Cu     1.882980    4.451060   10.017163    ( 0.0000,  0.0000,  0.0000)
  31 Cu     1.882980    7.068062   10.017163    ( 0.0000,  0.0000,  0.0000)
  32 Cu     0.574480    5.759547   11.830784    ( 0.0000,  0.0000,  0.0000)
  33 Cu     3.191482    5.759547   11.830784    ( 0.0000,  0.0000,  0.0000)
  34 Cu     1.882983    4.451040   13.694912    ( 0.0000,  0.0000,  0.0000)
  35 Cu     1.882983    7.068043   13.694912    ( 0.0000,  0.0000,  0.0000)
  36 Cu     0.574483    5.759540   15.557280    ( 0.0000,  0.0000,  0.0000)
  37 Cu     3.191485    5.759540   15.557280    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.882984    4.451042   17.421564    ( 0.0000,  0.0000,  0.0000)
  39 Cu     1.882984    7.068044   17.421564    ( 0.0000,  0.0000,  0.0000)
  40 Cu     0.574482    5.759558   19.234911    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.191484    5.759558   19.234911    ( 0.0000,  0.0000,  0.0000)
  42 Cu     7.116984    4.451060   10.017163    ( 0.0000,  0.0000,  0.0000)
  43 Cu     7.116984    7.068062   10.017163    ( 0.0000,  0.0000,  0.0000)
  44 Cu     5.808484    5.759547   11.830785    ( 0.0000,  0.0000,  0.0000)
  45 Cu     7.116987    4.451040   13.694912    ( 0.0000,  0.0000,  0.0000)
  46 Cu     7.116987    7.068043   13.694912    ( 0.0000,  0.0000,  0.0000)
  47 Cu     5.808487    5.759540   15.557280    ( 0.0000,  0.0000,  0.0000)
  48 Cu     7.116989    4.451042   17.421564    ( 0.0000,  0.0000,  0.0000)
  49 Cu     7.116989    7.068044   17.421564    ( 0.0000,  0.0000,  0.0000)
  50 Cu     5.808486    5.759558   19.234911    ( 0.0000,  0.0000,  0.0000)
  51 Cu     4.499982    7.068062   10.017163    ( 0.0000,  0.0000,  0.0000)
  52 Cu     4.499985    7.068043   13.694912    ( 0.0000,  0.0000,  0.0000)
  53 Cu     4.499986    7.068044   17.421564    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1655
  2. axis:    yes    2.617002    7.851007    0.000000    48     0.1636
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   8.275688  30.683867
  Angles:   90.000000  90.000000  71.565051

Effective grid spacing dv^(1/3) = 0.1710

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:18:09  -2.54   +inf  -4086.089096    4             
iter:   2  15:20:05  -3.24  -2.41  -4085.706403    4             
iter:   3  15:22:02  -3.86  -2.83  -4085.684044    3             
iter:   4  15:23:58  -4.12  -2.94  -4085.682498    3             
iter:   5  15:25:50  -4.09  -3.06  -4085.672127    3             
iter:   6  15:27:46  -4.93  -3.52  -4085.669079    3             
iter:   7  15:29:42  -4.71  -3.72  -4085.669768    2             
iter:   8  15:31:39  -6.29  -3.88  -4085.669567    2             
iter:   9  15:33:36  -4.82  -3.95  -4085.668764    2             
iter:  10  15:35:33  -6.10  -4.23  -4085.668545    2             
iter:  11  15:37:29  -6.59  -4.34  -4085.668550    2             
iter:  12  15:39:27  -6.99  -4.52  -4085.668520    2             
iter:  13  15:41:24  -7.12  -4.60  -4085.668543    2             
iter:  14  15:43:20  -8.24  -4.87  -4085.668543    2             

Converged after 14 iterations.

Dipole moment: (-12.716359, -27.428041, 0.000254) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2431158.399420)

Kinetic:       +374.266225
Potential:     -420.623598
External:        +0.000000
XC:            -4038.148481
Entropy (-ST):   -0.610635
Local:           -0.857372
--------------------------
Free energy:   -4085.973861
Extrapolated:  -4085.668543

Fermi level: -0.41319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -0.68791    0.23494
  0   296     -0.58610    0.21232
  0   297     -0.47896    0.16468
  0   298     -0.42560    0.13274

  1   295     -0.92866    0.24857
  1   296     -0.77166    0.24325
  1   297     -0.56724    0.20588
  1   298      0.06721    0.00203


No gap

Forces in eV/Ang:
  0 Cu   -0.00007    0.00019   -0.00001
  1 Cu   -0.00007    0.00016    0.00604
  2 Cu   -0.00007    0.00016    0.00604
  3 Cu   -0.00007    0.00015   -0.00445
  4 Cu   -0.00006    0.00014    0.00481
  5 Cu   -0.00006    0.00014    0.00481
  6 Cu   -0.00006    0.00016   -0.00695
  7 Cu   -0.00005    0.00018   -0.00088
  8 Cu   -0.00005    0.00018   -0.00089
  9 Cu   -0.00007    0.00016    0.00604
 10 Cu   -0.00006    0.00014    0.00481
 11 Cu   -0.00005    0.00018   -0.00088
 12 Cu   -0.00007    0.00019   -0.00001
 13 Cu   -0.00007    0.00016    0.00604
 14 Cu   -0.00007    0.00015   -0.00445
 15 Cu   -0.00006    0.00014    0.00481
 16 Cu   -0.00006    0.00016   -0.00695
 17 Cu   -0.00005    0.00018   -0.00088
 18 Cu   -0.00007    0.00019   -0.00001
 19 Cu   -0.00007    0.00019   -0.00001
 20 Cu   -0.00007    0.00016    0.00604
 21 Cu   -0.00007    0.00016    0.00604
 22 Cu   -0.00007    0.00015   -0.00445
 23 Cu   -0.00007    0.00015   -0.00445
 24 Cu   -0.00006    0.00014    0.00481
 25 Cu   -0.00006    0.00014    0.00481
 26 Cu   -0.00006    0.00016   -0.00695
 27 Cu   -0.00006    0.00016   -0.00695
 28 Cu   -0.00005    0.00018   -0.00088
 29 Cu   -0.00005    0.00018   -0.00088
 30 Cu   -0.00007    0.00019   -0.00001
 31 Cu   -0.00007    0.00019   -0.00001
 32 Cu   -0.00007    0.00016    0.00604
 33 Cu   -0.00007    0.00016    0.00604
 34 Cu   -0.00007    0.00015   -0.00445
 35 Cu   -0.00007    0.00015   -0.00445
 36 Cu   -0.00006    0.00014    0.00481
 37 Cu   -0.00006    0.00014    0.00481
 38 Cu   -0.00006    0.00016   -0.00695
 39 Cu   -0.00006    0.00016   -0.00695
 40 Cu   -0.00005    0.00018   -0.00088
 41 Cu   -0.00005    0.00018   -0.00088
 42 Cu   -0.00007    0.00019   -0.00001
 43 Cu   -0.00007    0.00019   -0.00001
 44 Cu   -0.00007    0.00016    0.00604
 45 Cu   -0.00007    0.00015   -0.00445
 46 Cu   -0.00007    0.00015   -0.00445
 47 Cu   -0.00006    0.00014    0.00481
 48 Cu   -0.00006    0.00016   -0.00695
 49 Cu   -0.00006    0.00016   -0.00695
 50 Cu   -0.00005    0.00018   -0.00088
 51 Cu   -0.00007    0.00019   -0.00001
 52 Cu   -0.00007    0.00015   -0.00445
 53 Cu   -0.00006    0.00016   -0.00695

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.367    24.366   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     58.910    58.910   0.9% |
Hamiltonian:                                55.022     0.085   0.0% |
 Atomic:                                     3.390     2.490   0.0% |
  XC Correction:                             0.901     0.901   0.0% |
 Calculate atomic Hamiltonians:              3.782     3.782   0.1% |
 Communicate:                                0.039     0.039   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.022     0.022   0.0% |
 XC 3D grid:                                47.703     8.635   0.1% |
  VdW-DF integral:                          39.067     0.490   0.0% |
   Convolution:                              1.273     1.273   0.0% |
   FFT:                                      0.852     0.852   0.0% |
   gather:                                  23.968    23.968   0.4% |
   hmm1:                                     0.412     0.412   0.0% |
   hmm2:                                     0.842     0.842   0.0% |
   iFFT:                                     1.095     1.095   0.0% |
   potential:                                6.733     0.097   0.0% |
    collect:                                 0.183     0.183   0.0% |
    p1:                                      1.864     1.864   0.0% |
    p2:                                      1.379     1.379   0.0% |
    sum:                                     3.210     3.210   0.0% |
   splines:                                  3.403     3.403   0.1% |
LCAO initialization:                        70.013     0.110   0.0% |
 LCAO eigensolver:                           5.727     0.003   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.084     0.084   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           0.763     0.763   0.0% |
  Potential matrix:                          4.741     4.741   0.1% |
  Sum over cells:                            0.068     0.068   0.0% |
 LCAO to grid:                              62.629    62.629   1.0% |
 Set positions (LCAO WFS):                   1.548     0.332   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.670     0.670   0.0% |
  ST tci:                                    0.466     0.466   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.065     0.065   0.0% |
Redistribute:                                0.008     0.008   0.0% |
SCF-cycle:                                6220.781   966.094  15.0% |-----|
 Davidson:                                3895.135   551.742   8.6% |--|
  Apply H:                                 652.719   648.282  10.1% |---|
   HMM T:                                    4.437     4.437   0.1% |
  Subspace diag:                           817.265     0.010   0.0% |
   calc_h_matrix:                          707.198    49.561   0.8% |
    Apply H:                               657.637   653.151  10.1% |---|
     HMM T:                                  4.486     4.486   0.1% |
   diagonalize:                              2.819     2.819   0.0% |
   rotate_psi:                             107.238   107.238   1.7% ||
  calc. matrices:                         1624.708   324.962   5.0% |-|
   Apply H:                               1299.745  1290.944  20.0% |-------|
    HMM T:                                   8.801     8.801   0.1% |
  diagonalize:                              39.280    39.280   0.6% |
  rotate_psi:                              209.422   209.422   3.2% ||
 Density:                                  544.251     0.002   0.0% |
  Atomic density matrices:                   1.699     1.699   0.0% |
  Mix:                                      88.841    88.841   1.4% ||
  Multipole moments:                         0.027     0.027   0.0% |
  Pseudo density:                          453.683   453.681   7.0% |--|
   Symmetrize density:                       0.002     0.002   0.0% |
 Hamiltonian:                              803.517     1.442   0.0% |
  Atomic:                                   49.777    34.737   0.5% |
   XC Correction:                           15.040    15.040   0.2% |
  Calculate atomic Hamiltonians:            68.566    68.566   1.1% |
  Communicate:                               0.132     0.132   0.0% |
  Poisson:                                   0.355     0.355   0.0% |
  XC 3D grid:                              683.244   148.229   2.3% ||
   VdW-DF integral:                        535.015     8.164   0.1% |
    Convolution:                            20.950    20.950   0.3% |
    FFT:                                    14.880    14.880   0.2% |
    gather:                                335.991   335.991   5.2% |-|
    hmm1:                                    7.216     7.216   0.1% |
    hmm2:                                   14.725    14.725   0.2% |
    iFFT:                                   18.754    18.754   0.3% |
    potential:                             114.335     1.516   0.0% |
     collect:                                3.162     3.162   0.0% |
     p1:                                    31.982    31.982   0.5% |
     p2:                                    22.282    22.282   0.3% |
     sum:                                   55.392    55.392   0.9% |
    splines:                                 0.000     0.000   0.0% |
 Orthonormalize:                            11.784     0.001   0.0% |
  calc_s_matrix:                             1.359     1.359   0.0% |
  inverse-cholesky:                          0.057     0.057   0.0% |
  projections:                               7.206     7.206   0.1% |
  rotate_psi_s:                              3.161     3.161   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      21.149    21.149   0.3% |
-------------------------------------------------------------------
Total:                                              6450.316 100.0%

Memory usage: 2.08 GiB
Date: Wed Apr  6 15:43:40 2022
