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

User:   hhkri@c073.nifl.fysik.dtu.dk
Date:   Tue Feb 15 01:53:21 2022
Arch:   x86_64
Pid:    253567
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  80

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: /home/modules/software/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: /home/modules/software/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): 54614, 54705
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  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*45*175 grid
  Fine grid: 90*90*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*90*350 grid
  Using the BEEF-vdW Exchange-Correlation functional
 

XC parameters: BEEF-vdW with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 256.45 MiB
  Calculator: 662.00 MiB
    Density: 15.59 MiB
      Arrays: 7.04 MiB
      Localized functions: 5.78 MiB
      Mixer: 2.76 MiB
    Hamiltonian: 4.72 MiB
      Arrays: 4.60 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.12 MiB
    Wavefunctions: 641.70 MiB
      Arrays psit_nG: 301.34 MiB
      Eigensolver: 325.41 MiB
      Projections: 0.54 MiB
      Projectors: 0.63 MiB
      PW-descriptor: 13.79 MiB

Total number of cores used: 80
Parallelization over k-points: 8
Domain decomposition: 1 x 2 x 5

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     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     Cu    Cu           
               Cu     Cu     Cu               
           Cu    Cu     Cu                    
                Cu     Cu    Cu               
            Cu    Cu     Cu                   
       Cu     Cu    Cu                        
                                              
                                              
                                              
                                              

Positions:
   0 Cu     2.893960    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202462    2.266390   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276958    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585459    2.266390   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.893960    3.021854   12.136773    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585459    0.755463   12.136773    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.510963    3.021854   12.136773    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202462    0.755463   12.136773    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.510963    1.510927   14.273547    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819464    3.777317   14.273547    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.893960    1.510927   14.273547    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202462    3.777317   14.273547    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893960    0.000000   16.410320    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202462    2.266390   16.410320    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276958    0.000000   16.410320    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585459    2.266390   16.410320    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893960    3.021854   18.547093    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585459    0.755463   18.547093    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510963    3.021854   18.547093    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.202462    0.755463   18.547093    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510963    1.510927   20.683867    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.819464    3.777317   20.683867    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.893960    1.510927   20.683867    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202462    3.777317   20.683867    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510963    4.532781   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.893960    4.532781   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202462    5.288244   12.136773    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819464    5.288244   12.136773    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.127965    6.043708   14.273547    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.510963    6.043708   14.273547    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510963    4.532781   16.410320    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893960    4.532781   16.410320    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202462    5.288244   18.547093    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819464    5.288244   18.547093    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127965    6.043708   20.683867    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510963    6.043708   20.683867    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.510963    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.819464    2.266390   10.000000    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.127965    3.021854   12.136773    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819464    0.755463   12.136773    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.127965    1.510927   14.273547    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436466    3.777317   14.273547    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510963    0.000000   16.410320    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819464    2.266390   16.410320    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127965    3.021854   18.547093    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.819464    0.755463   18.547093    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.127965    1.510927   20.683867    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436466    3.777317   20.683867    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.127965    4.532781   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436466    5.288244   12.136773    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.744967    6.043708   14.273547    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127965    4.532781   16.410320    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436466    5.288244   18.547093    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.744967    6.043708   20.683867    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851007  30.683867
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1666

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:54:11  +0.19   +inf  -4116.793324    3             
iter:   2  01:54:23  -1.63  -1.21  -4105.300593    36            
iter:   3  01:54:33  -0.97  -1.28  -4091.758989    35            
iter:   4  01:54:43  -1.70  -1.54  -4089.619373    26            
iter:   5  01:54:54  -1.73  -1.65  -4091.736527    2             
iter:   6  01:55:04  -1.80  -1.79  -4089.591254    35            
iter:   7  01:55:14  -2.20  -1.85  -4088.564467    3             
iter:   8  01:55:25  -2.33  -2.12  -4088.067133    34            
iter:   9  01:55:35  -3.01  -2.56  -4087.997847    3             
iter:  10  01:55:46  -4.01  -2.64  -4087.873003    2             
iter:  11  01:55:56  -4.08  -2.96  -4087.854522    3             
iter:  12  01:56:06  -3.95  -3.03  -4087.853599    3             
iter:  13  01:56:17  -4.48  -3.15  -4087.854585    3             
iter:  14  01:56:27  -4.12  -3.29  -4087.846286    3             
iter:  15  01:56:38  -5.18  -3.38  -4087.846377    3             
iter:  16  01:56:48  -5.67  -3.43  -4087.846047    3             
iter:  17  01:56:58  -5.64  -3.47  -4087.845915    3             
iter:  18  01:57:09  -5.28  -3.55  -4087.845932    3             
iter:  19  01:57:19  -6.40  -3.68  -4087.845964    2             
iter:  20  01:57:30  -5.67  -3.73  -4087.845919    3             
iter:  21  01:57:40  -7.05  -3.88  -4087.845890    2             
iter:  22  01:57:50  -5.60  -3.95  -4087.846099    2             
iter:  23  01:58:01  -6.94  -4.38  -4087.845962    2             
iter:  24  01:58:11  -6.93  -4.59  -4087.845879    2             
iter:  25  01:58:22  -7.53  -4.63  -4087.845870    2             

Converged after 25 iterations.

Dipole moment: (-8.597911, 0.074765, 0.000905) |e|*Ang

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

Kinetic:       +359.087516
Potential:     -407.828877
External:        +0.000000
XC:            -4038.106639
Entropy (-ST):   -0.578108
Local:           -0.708817
--------------------------
Free energy:   -4088.134924
Extrapolated:  -4087.845870

Fermi level: 0.09402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295      0.06397    0.14364
  0   296      0.11249    0.11349
  0   297      0.35514    0.01711
  0   298      0.37576    0.01410

  1   295     -0.32019    0.24609
  1   296     -0.31633    0.24594
  1   297     -0.31633    0.24594
  1   298      0.18564    0.07143


No gap

Forces in eV/Ang:
  0 Cu   -0.00016   -0.00002    0.03395
  1 Cu   -0.00016   -0.00002    0.03396
  2 Cu   -0.00016   -0.00002    0.03396
  3 Cu   -0.00016   -0.00002    0.03395
  4 Cu    0.00232    0.00140   -0.02938
  5 Cu    0.00232    0.00140   -0.02938
  6 Cu    0.00232    0.00140   -0.02938
  7 Cu    0.00232    0.00140   -0.02938
  8 Cu    0.00344    0.00204   -0.01601
  9 Cu    0.00344    0.00204   -0.01601
 10 Cu    0.00344    0.00204   -0.01601
 11 Cu    0.00344    0.00204   -0.01601
 12 Cu   -0.00348   -0.00196    0.01387
 13 Cu   -0.00348   -0.00196    0.01387
 14 Cu   -0.00348   -0.00196    0.01387
 15 Cu   -0.00348   -0.00196    0.01387
 16 Cu   -0.00256   -0.00142    0.02778
 17 Cu   -0.00256   -0.00142    0.02778
 18 Cu   -0.00256   -0.00142    0.02778
 19 Cu   -0.00256   -0.00142    0.02778
 20 Cu   -0.00010    0.00001   -0.03571
 21 Cu   -0.00010    0.00001   -0.03571
 22 Cu   -0.00010    0.00001   -0.03571
 23 Cu   -0.00010    0.00001   -0.03571
 24 Cu   -0.00016   -0.00002    0.03395
 25 Cu   -0.00016   -0.00002    0.03396
 26 Cu    0.00232    0.00140   -0.02938
 27 Cu    0.00232    0.00140   -0.02938
 28 Cu    0.00344    0.00204   -0.01601
 29 Cu    0.00344    0.00204   -0.01601
 30 Cu   -0.00348   -0.00196    0.01387
 31 Cu   -0.00348   -0.00196    0.01387
 32 Cu   -0.00256   -0.00142    0.02778
 33 Cu   -0.00256   -0.00142    0.02778
 34 Cu   -0.00010    0.00001   -0.03571
 35 Cu   -0.00010    0.00001   -0.03571
 36 Cu   -0.00016   -0.00002    0.03396
 37 Cu   -0.00016   -0.00002    0.03396
 38 Cu    0.00232    0.00140   -0.02938
 39 Cu    0.00232    0.00140   -0.02938
 40 Cu    0.00344    0.00204   -0.01601
 41 Cu    0.00344    0.00204   -0.01601
 42 Cu   -0.00348   -0.00196    0.01386
 43 Cu   -0.00348   -0.00196    0.01387
 44 Cu   -0.00256   -0.00142    0.02778
 45 Cu   -0.00256   -0.00142    0.02778
 46 Cu   -0.00010    0.00001   -0.03571
 47 Cu   -0.00010    0.00001   -0.03571
 48 Cu   -0.00016   -0.00002    0.03395
 49 Cu    0.00232    0.00140   -0.02938
 50 Cu    0.00344    0.00204   -0.01601
 51 Cu   -0.00348   -0.00196    0.01387
 52 Cu   -0.00256   -0.00142    0.02778
 53 Cu   -0.00010    0.00001   -0.03571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     2.893944   -0.000002   10.003395    ( 0.0000,  0.0000,  0.0000)
   1 Cu     4.202445    2.266388   10.003396    ( 0.0000,  0.0000,  0.0000)
   2 Cu     0.276942   -0.000002   10.003396    ( 0.0000,  0.0000,  0.0000)
   3 Cu     1.585443    2.266388   10.003395    ( 0.0000,  0.0000,  0.0000)
   4 Cu     2.894193    3.021994   12.133835    ( 0.0000,  0.0000,  0.0000)
   5 Cu     1.585692    0.755604   12.133835    ( 0.0000,  0.0000,  0.0000)
   6 Cu     5.511195    3.021994   12.133835    ( 0.0000,  0.0000,  0.0000)
   7 Cu     4.202694    0.755604   12.133835    ( 0.0000,  0.0000,  0.0000)
   8 Cu     5.511307    1.511131   14.271946    ( 0.0000,  0.0000,  0.0000)
   9 Cu     6.819808    3.777521   14.271946    ( 0.0000,  0.0000,  0.0000)
  10 Cu     2.894304    1.511131   14.271946    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.202806    3.777521   14.271946    ( 0.0000,  0.0000,  0.0000)
  12 Cu     2.893612   -0.000196   16.411707    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.202113    2.266195   16.411707    ( 0.0000,  0.0000,  0.0000)
  14 Cu     0.276610   -0.000196   16.411707    ( 0.0000,  0.0000,  0.0000)
  15 Cu     1.585111    2.266195   16.411707    ( 0.0000,  0.0000,  0.0000)
  16 Cu     2.893704    3.021712   18.549871    ( 0.0000,  0.0000,  0.0000)
  17 Cu     1.585203    0.755322   18.549871    ( 0.0000,  0.0000,  0.0000)
  18 Cu     5.510706    3.021712   18.549871    ( 0.0000,  0.0000,  0.0000)
  19 Cu     4.202205    0.755322   18.549871    ( 0.0000,  0.0000,  0.0000)
  20 Cu     5.510953    1.510928   20.680296    ( 0.0000,  0.0000,  0.0000)
  21 Cu     6.819454    3.777319   20.680296    ( 0.0000,  0.0000,  0.0000)
  22 Cu     2.893951    1.510928   20.680296    ( 0.0000,  0.0000,  0.0000)
  23 Cu     4.202452    3.777319   20.680296    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.510946    4.532778   10.003395    ( 0.0000,  0.0000,  0.0000)
  25 Cu     2.893944    4.532778   10.003396    ( 0.0000,  0.0000,  0.0000)
  26 Cu     4.202694    5.288385   12.133835    ( 0.0000,  0.0000,  0.0000)
  27 Cu     6.819696    5.288385   12.133835    ( 0.0000,  0.0000,  0.0000)
  28 Cu     8.128309    6.043912   14.271946    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.511307    6.043912   14.271946    ( 0.0000,  0.0000,  0.0000)
  30 Cu     5.510614    4.532585   16.411707    ( 0.0000,  0.0000,  0.0000)
  31 Cu     2.893612    4.532585   16.411707    ( 0.0000,  0.0000,  0.0000)
  32 Cu     4.202205    5.288103   18.549871    ( 0.0000,  0.0000,  0.0000)
  33 Cu     6.819207    5.288103   18.549871    ( 0.0000,  0.0000,  0.0000)
  34 Cu     8.127955    6.043709   20.680296    ( 0.0000,  0.0000,  0.0000)
  35 Cu     5.510953    6.043709   20.680296    ( 0.0000,  0.0000,  0.0000)
  36 Cu     5.510946   -0.000002   10.003396    ( 0.0000,  0.0000,  0.0000)
  37 Cu     6.819448    2.266388   10.003396    ( 0.0000,  0.0000,  0.0000)
  38 Cu     8.128197    3.021994   12.133835    ( 0.0000,  0.0000,  0.0000)
  39 Cu     6.819696    0.755604   12.133835    ( 0.0000,  0.0000,  0.0000)
  40 Cu     8.128309    1.511131   14.271946    ( 0.0000,  0.0000,  0.0000)
  41 Cu     9.436810    3.777521   14.271946    ( 0.0000,  0.0000,  0.0000)
  42 Cu     5.510614   -0.000196   16.411706    ( 0.0000,  0.0000,  0.0000)
  43 Cu     6.819115    2.266195   16.411707    ( 0.0000,  0.0000,  0.0000)
  44 Cu     8.127709    3.021712   18.549871    ( 0.0000,  0.0000,  0.0000)
  45 Cu     6.819207    0.755322   18.549871    ( 0.0000,  0.0000,  0.0000)
  46 Cu     8.127955    1.510928   20.680296    ( 0.0000,  0.0000,  0.0000)
  47 Cu     9.436456    3.777319   20.680296    ( 0.0000,  0.0000,  0.0000)
  48 Cu     8.127949    4.532778   10.003395    ( 0.0000,  0.0000,  0.0000)
  49 Cu     9.436698    5.288385   12.133835    ( 0.0000,  0.0000,  0.0000)
  50 Cu    10.745311    6.043912   14.271946    ( 0.0000,  0.0000,  0.0000)
  51 Cu     8.127616    4.532585   16.411707    ( 0.0000,  0.0000,  0.0000)
  52 Cu     9.436210    5.288103   18.549871    ( 0.0000,  0.0000,  0.0000)
  53 Cu    10.744957    6.043709   20.680296    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.851007    0.000000    0.000000    45     0.1511
  2. axis:    yes    3.925503    6.799171    0.000000    45     0.1511
  3. axis:    yes    0.000000    0.000000   30.683867   175     0.1753

  Lengths:   7.851007   7.851007  30.683867
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1666

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:37  -3.24   +inf  -4087.957637    3             
iter:   2  01:58:48  -3.66  -2.70  -4087.879179    3             
iter:   3  01:58:58  -4.33  -2.98  -4087.873545    3             
iter:   4  01:59:09  -4.87  -3.01  -4087.852394    3             
iter:   5  01:59:19  -4.43  -3.24  -4087.849787    3             
iter:   6  01:59:29  -5.58  -3.77  -4087.849234    2             
iter:   7  01:59:40  -5.42  -3.95  -4087.849442    2             
iter:   8  01:59:50  -6.84  -4.19  -4087.849306    2             
iter:   9  02:00:01  -5.52  -4.22  -4087.849095    2             
iter:  10  02:00:11  -7.51  -4.49  -4087.849067    2             

Converged after 10 iterations.

Dipole moment: (-8.568544, 0.099129, -0.000267) |e|*Ang

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

Kinetic:       +361.936332
Potential:     -410.369014
External:        +0.000000
XC:            -4038.379458
Entropy (-ST):   -0.576974
Local:           -0.748440
--------------------------
Free energy:   -4088.137554
Extrapolated:  -4087.849067

Fermi level: 0.09666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295      0.06317    0.14574
  0   296      0.11200    0.11543
  0   297      0.35495    0.01756
  0   298      0.38034    0.01384

  1   295     -0.31579    0.24602
  1   296     -0.31253    0.24589
  1   297     -0.31253    0.24589
  1   298      0.19186    0.06962


No gap

Forces in eV/Ang:
  0 Cu    0.00001    0.00008    0.01673
  1 Cu    0.00001    0.00008    0.01673
  2 Cu    0.00001    0.00008    0.01673
  3 Cu    0.00002    0.00008    0.01673
  4 Cu    0.00218    0.00132    0.00269
  5 Cu    0.00217    0.00131    0.00269
  6 Cu    0.00217    0.00131    0.00269
  7 Cu    0.00217    0.00131    0.00269
  8 Cu    0.00281    0.00167   -0.01286
  9 Cu    0.00281    0.00167   -0.01285
 10 Cu    0.00281    0.00167   -0.01286
 11 Cu    0.00281    0.00167   -0.01285
 12 Cu   -0.00297   -0.00166    0.01246
 13 Cu   -0.00297   -0.00166    0.01246
 14 Cu   -0.00297   -0.00166    0.01246
 15 Cu   -0.00297   -0.00166    0.01246
 16 Cu   -0.00234   -0.00129   -0.00217
 17 Cu   -0.00234   -0.00129   -0.00217
 18 Cu   -0.00234   -0.00129   -0.00217
 19 Cu   -0.00234   -0.00129   -0.00217
 20 Cu   -0.00021   -0.00006   -0.01532
 21 Cu   -0.00021   -0.00006   -0.01532
 22 Cu   -0.00021   -0.00006   -0.01532
 23 Cu   -0.00021   -0.00006   -0.01532
 24 Cu    0.00002    0.00008    0.01673
 25 Cu    0.00001    0.00008    0.01673
 26 Cu    0.00217    0.00131    0.00269
 27 Cu    0.00217    0.00132    0.00269
 28 Cu    0.00281    0.00167   -0.01285
 29 Cu    0.00281    0.00167   -0.01285
 30 Cu   -0.00297   -0.00166    0.01246
 31 Cu   -0.00297   -0.00167    0.01246
 32 Cu   -0.00234   -0.00129   -0.00217
 33 Cu   -0.00234   -0.00129   -0.00217
 34 Cu   -0.00021   -0.00006   -0.01532
 35 Cu   -0.00021   -0.00006   -0.01532
 36 Cu    0.00002    0.00008    0.01673
 37 Cu    0.00001    0.00008    0.01673
 38 Cu    0.00217    0.00131    0.00269
 39 Cu    0.00217    0.00131    0.00269
 40 Cu    0.00281    0.00167   -0.01285
 41 Cu    0.00281    0.00167   -0.01285
 42 Cu   -0.00297   -0.00166    0.01246
 43 Cu   -0.00297   -0.00166    0.01246
 44 Cu   -0.00234   -0.00129   -0.00217
 45 Cu   -0.00234   -0.00129   -0.00217
 46 Cu   -0.00021   -0.00006   -0.01532
 47 Cu   -0.00021   -0.00006   -0.01532
 48 Cu    0.00001    0.00008    0.01673
 49 Cu    0.00217    0.00132    0.00269
 50 Cu    0.00281    0.00167   -0.01285
 51 Cu   -0.00297   -0.00166    0.01246
 52 Cu   -0.00234   -0.00129   -0.00217
 53 Cu   -0.00021   -0.00006   -0.01532

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.805     0.805   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                      7.564     7.564   1.8% ||
Hamiltonian:                                10.163     0.017   0.0% |
 Atomic:                                     0.001     0.001   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.664     0.664   0.2% |
 Communicate:                                0.223     0.223   0.1% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.004     0.004   0.0% |
 XC 3D grid:                                 9.253     1.117   0.3% |
  VdW-DF integral:                           8.136     0.119   0.0% |
   Convolution:                              0.243     0.243   0.1% |
   FFT:                                      0.229     0.229   0.1% |
   gather:                                   1.545     1.545   0.4% |
   hmm1:                                     0.118     0.118   0.0% |
   hmm2:                                     0.242     0.242   0.1% |
   iFFT:                                     0.284     0.284   0.1% |
   potential:                                1.554     0.032   0.0% |
    collect:                                 0.220     0.220   0.1% |
    p1:                                      0.418     0.418   0.1% |
    p2:                                      0.355     0.355   0.1% |
    sum:                                     0.529     0.529   0.1% |
   splines:                                  3.803     3.803   0.9% |
LCAO initialization:                        31.708     0.078   0.0% |
 LCAO eigensolver:                           5.135     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 4.488     4.488   1.1% |
  Orbital Layouts:                           0.594     0.594   0.1% |
  Potential matrix:                          0.013     0.013   0.0% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              25.619    25.619   6.2% |-|
 Set positions (LCAO WFS):                   0.876     0.560   0.1% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.159     0.159   0.0% |
  mktci:                                     0.154     0.154   0.0% |
PWDescriptor:                                0.092     0.092   0.0% |
Redistribute:                                0.001     0.001   0.0% |
SCF-cycle:                                 359.835     7.407   1.8% ||
 Davidson:                                 224.563    52.321  12.7% |----|
  Apply H:                                  23.588    22.880   5.5% |-|
   HMM T:                                    0.708     0.708   0.2% |
  Subspace diag:                            37.485     0.005   0.0% |
   calc_h_matrix:                           27.743     4.409   1.1% |
    Apply H:                                23.335    22.602   5.5% |-|
     HMM T:                                  0.732     0.732   0.2% |
   diagonalize:                              2.114     2.114   0.5% |
   rotate_psi:                               7.622     7.622   1.8% ||
  calc. matrices:                           76.573    29.646   7.2% |--|
   Apply H:                                 46.927    45.478  11.0% |---|
    HMM T:                                   1.450     1.450   0.4% |
  diagonalize:                              18.873    18.873   4.6% |-|
  rotate_psi:                               15.723    15.723   3.8% |-|
 Density:                                   26.165     0.001   0.0% |
  Atomic density matrices:                   0.143     0.143   0.0% |
  Mix:                                      13.450    13.450   3.3% ||
  Multipole moments:                         0.012     0.012   0.0% |
  Pseudo density:                           12.559    12.558   3.0% ||
   Symmetrize density:                       0.001     0.001   0.0% |
 Hamiltonian:                              100.637     0.284   0.1% |
  Atomic:                                    0.011     0.011   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:            11.504    11.504   2.8% ||
  Communicate:                               3.669     3.669   0.9% |
  Poisson:                                   0.067     0.067   0.0% |
  XC 3D grid:                               85.102    17.994   4.4% |-|
   VdW-DF integral:                         67.109     2.032   0.5% |
    Convolution:                             3.756     3.756   0.9% |
    FFT:                                     3.791     3.791   0.9% |
    gather:                                 21.289    21.289   5.1% |-|
    hmm1:                                    1.964     1.964   0.5% |
    hmm2:                                    3.989     3.989   1.0% |
    iFFT:                                    4.723     4.723   1.1% |
    potential:                              25.565     0.507   0.1% |
     collect:                                3.480     3.480   0.8% |
     p1:                                     6.980     6.980   1.7% ||
     p2:                                     5.827     5.827   1.4% ||
     sum:                                    8.770     8.770   2.1% ||
    splines:                                 0.000     0.000   0.0% |
 Orthonormalize:                             1.063     0.001   0.0% |
  calc_s_matrix:                             0.126     0.126   0.0% |
  inverse-cholesky:                          0.044     0.044   0.0% |
  projections:                               0.661     0.661   0.2% |
  rotate_psi_s:                              0.232     0.232   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                       3.267     3.267   0.8% |
-------------------------------------------------------------------
Total:                                               413.436 100.0%

Date: Tue Feb 15 02:00:15 2022
