
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 09:38:03 2023
Arch:   x86_64
Pid:    63876
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

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

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

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: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  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 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 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 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.82 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Au             
              Au      Au     Pd                   
        Au             Au             Pd          
                PAu            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Au       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:42:04  -177.432722
iter:   2 09:43:23  -172.960438  -1.29  -1.21
iter:   3 09:44:33  -173.959022  -1.59  -1.24
iter:   4 09:45:58  -163.004307  -1.40  -1.24
iter:   5 09:47:07  -151.417154  -0.68  -1.31
iter:   6 09:48:18  -147.098716  -1.32  -1.62
iter:   7 09:49:30  -141.433080  -1.98  -1.79
iter:   8 09:51:04  -139.036172  -2.17  -1.82
iter:   9 09:52:16  -139.800362  -2.30  -1.92
iter:  10 09:53:28  -137.752910  -2.20  -1.93
iter:  11 09:54:38  -137.541608  -2.91  -2.12
iter:  12 09:55:50  -137.436693c -2.87  -2.16
iter:  13 09:57:01  -137.436508c -3.16  -2.26
iter:  14 09:58:12  -137.264302c -3.05  -2.25
iter:  15 09:59:18  -137.178114c -3.20  -2.35
iter:  16 10:00:19  -137.121241c -3.81  -2.49
iter:  17 10:01:19  -137.085821c -3.74  -2.62
iter:  18 10:02:21  -137.133866c -4.00  -2.83
iter:  19 10:03:28  -137.094222c -4.03  -2.76
iter:  20 10:04:48  -137.081332c -4.55  -2.91
iter:  21 10:06:08  -137.078031c -5.06  -3.19
iter:  22 10:07:23  -137.077613c -5.03  -3.33
iter:  23 10:08:40  -137.076946c -5.16  -3.44
iter:  24 10:09:50  -137.077437c -5.65  -3.62
iter:  25 10:11:02  -137.076049c -5.82  -3.66
iter:  26 10:12:12  -137.076989c -6.08  -3.51
iter:  27 10:13:23  -137.076407c -5.98  -3.75
iter:  28 10:14:35  -137.076441c -6.40  -3.85
iter:  29 10:15:41  -137.076405c -6.53  -3.97
iter:  30 10:16:42  -137.076557c -6.77  -4.02c
iter:  31 10:17:42  -137.076204c -6.47  -4.14c
iter:  32 10:18:47  -137.077456c -6.70  -4.02c
iter:  33 10:19:43  -137.076693c -6.91  -4.12c
iter:  34 10:20:42  -137.076758c -7.10  -4.39c
iter:  35 10:21:42  -137.076723c -7.74c -4.50c

Converged after 35 iterations.

Dipole moment: (-160.505690, -4.047431, -0.053080) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -225.924687
Potential:      +25.285302
External:        +0.000000
XC:             +68.320688
Entropy (-ST):   -2.613627
Local:           -3.451212
--------------------------
Free energy:   -138.383536
Extrapolated:  -137.076723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36986    1.48636
  0   358     -0.34513    1.38645
  0   359     -0.33180    1.32837
  0   360     -0.31014    1.22858

  1   357     -0.29875    1.17394
  1   358     -0.28324    1.09786
  1   359     -0.26547    1.00935
  1   360     -0.26106    0.98728


Fermi level: -0.26360

No gap

Forces in eV/Ang:
  0 Pd   -0.01021   -0.13781    0.34818
  1 Pd    0.12620    0.04324    0.31701
  2 Pd   -0.03449   -0.00431    0.15412
  3 Pd    0.04991    0.09610   -0.01773
  4 Pd   -0.08409    0.20129   -0.28465
  5 Pd   -0.18816    0.04535   -0.32088
  6 Pd    0.01828    0.29738   -0.15881
  7 Au   -0.27793    0.06432   -0.17915
  8 Pd    0.14865    0.10785   -0.00845
  9 Au    0.18367    0.15135   -0.00261
 10 Pd   -0.11420    0.07122   -0.18399
 11 Pd    0.19793    0.04189   -0.03660
 12 Pd    0.12824    0.17249   -0.12728
 13 Pd   -0.09614   -0.12958   -0.25004
 14 Pd   -0.06822    0.22197   -0.12355
 15 Pd   -0.27898   -0.00593   -0.26510
 16 Au   -0.15973   -0.06658   -0.19414
 17 Au    0.20464    0.15378    0.11494
 18 Au    0.19980   -0.20977    0.69956
 19 Pd    0.15051    0.07703    0.23703
 20 Au   -0.17417    0.05823    0.40179
 21 Pd   -0.02206    0.20483    0.04953
 22 Au    0.05012   -0.06014    0.29629
 23 Pd   -0.09326    0.15403   -0.02536
 24 Pd    0.05106   -0.05937    0.49259
 25 Pd    0.07849   -0.05430    0.49178
 26 Pd    0.01777   -0.10637   -0.13364
 27 Pd   -0.02398    0.00337    0.13162
 28 Pd    0.13614   -0.00424   -0.48393
 29 Pd   -0.08493   -0.05322   -0.38959
 30 Pd   -0.15075   -0.07123   -0.12845
 31 Pd    0.05262   -0.04880   -0.18572
 32 Pd   -0.13081   -0.25911   -0.14735
 33 Pd   -0.00240   -0.08992   -0.14921
 34 Au    0.09342   -0.19821    0.07945
 35 Pd    0.06454   -0.14042   -0.18761
 36 Pd    0.07485    0.06964   -0.28715
 37 Pd   -0.00443   -0.19156   -0.21416
 38 Au   -0.10118    0.20528   -0.07059
 39 Pd   -0.06049    0.01321   -0.03209
 40 Pd    0.12548   -0.01311    0.20986
 41 Pd    0.03309   -0.18828   -0.07517
 42 Au    0.02938   -0.09128    0.63488
 43 Pd    0.08899   -0.18062    0.33623
 44 Pd   -0.00476   -0.02498    0.14455
 45 Pd    0.06390   -0.17042    0.07867
 46 Pd   -0.03867    0.16044   -0.28020
 47 Pd   -0.15476   -0.06117   -0.27306

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Pd                 
                          Pd             Pd        
                    Pd             Pd              
              Pd    Pd      PPd    Au              
              Au      Au      Pd                   
        Au             AAu            Pd           
                 Au             Pd                 
           Pd            PPd             Pd        
                    Pd     Pd      Pd              
              Pd    PPd     Pd     Pd              
              Pd      Pd     PPd                   
        Au             Pd             Pd           
                 Pd     Au      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.279865   -0.013781   10.034818    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088692    2.202969   10.031701    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584658    4.030419   10.834799    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797911    1.841814   10.817614    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272477    3.684538   11.610308    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466884    1.470298   11.606685    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975493    3.327705   12.442279    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150686    1.105755   12.440245    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705379    2.942312   13.276702    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.913694    0.748016   13.277286    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371873    2.572208   14.078534    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607899    0.370630   14.093273    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088896    2.215894   14.903592    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271271   -0.012958   14.891316    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786098    1.854401   15.723352    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560209    4.030256   15.709196    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.469727    1.459105   16.535679    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301350    3.679786   16.566587    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.198459    1.078346   17.444435    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988716    3.305670   17.398182    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.877911    0.738705   18.234045    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688308    2.952010   18.198820    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.593119    0.360427   19.042882    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373967    2.580489   19.010717    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876364    4.391353   10.049259    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674293    6.590505   10.049178    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180256    8.417502   10.806023    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380895    6.229831   10.832548    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.884873    8.061275   11.590381    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067579    5.857732   11.599814    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548963    7.688135   12.445315    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774114    5.491733   12.439588    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.267804    7.302906   13.262812    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485460    5.121180   13.262625    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.983007    6.942555   14.104878    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184933    4.749688   14.078172    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673930    6.602900   14.887604    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870815    4.378134   14.894904    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.373175    6.250023   15.728647    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172430    8.429460   15.732498    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088620    5.861743   16.576079    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874567    8.042870   16.547576    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.771789    5.487485   17.437968    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572937    7.677195   17.408103    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485224    5.127674   18.208321    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287276    7.311775   18.201733    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.174612    4.779775   18.985233    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958189    6.956258   18.985947    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:23:25  -156.911851  -1.39
iter:   2 10:24:26  -234.322114  -0.73  -1.61
iter:   3 10:25:26  -147.487680  -1.43  -1.27
iter:   4 10:26:42  -138.872737  -1.95  -1.87
iter:   5 10:27:59  -138.054903  -2.75  -2.30
iter:   6 10:29:16  -137.606005  -2.88  -2.41
iter:   7 10:30:31  -137.564358  -3.16  -2.50
iter:   8 10:31:47  -137.483714c -3.67  -2.56
iter:   9 10:33:03  -137.438400c -4.09  -2.66
iter:  10 10:34:19  -137.407868c -3.77  -2.79
iter:  11 10:35:35  -137.409284c -4.28  -3.01
iter:  12 10:36:51  -137.402478c -4.87  -3.06
iter:  13 10:38:07  -137.400342c -4.73  -3.14
iter:  14 10:39:25  -137.403362c -4.76  -3.29
iter:  15 10:40:42  -137.400628c -5.05  -3.42
iter:  16 10:41:59  -137.398739c -5.61  -3.28
iter:  17 10:43:17  -137.398588c -5.50  -3.55
iter:  18 10:44:56  -137.397738c -5.64  -3.69
iter:  19 10:46:35  -137.397753c -5.72  -3.59
iter:  20 10:47:45  -137.398016c -6.14  -3.95
iter:  21 10:48:55  -137.397551c -6.58  -4.06c
iter:  22 10:50:03  -137.398293c -6.41  -3.97
iter:  23 10:51:14  -137.398266c -6.59  -4.17c
iter:  24 10:52:37  -137.397993c -7.07  -4.30c
iter:  25 10:54:06  -137.398296c -7.15  -4.34c
iter:  26 10:55:31  -137.398299c -7.40c -4.37c

Converged after 26 iterations.

Dipole moment: (-157.753273, -3.024347, -0.059171) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -232.677872
Potential:      +30.856187
External:        +0.000000
XC:             +69.198585
Entropy (-ST):   -2.603376
Local:           -3.473511
--------------------------
Free energy:   -138.699987
Extrapolated:  -137.398299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37608    1.48476
  0   358     -0.34670    1.36469
  0   359     -0.33557    1.31551
  0   360     -0.31620    1.22586

  1   357     -0.30333    1.16395
  1   358     -0.28815    1.08929
  1   359     -0.27012    0.99939
  1   360     -0.26462    0.97190


Fermi level: -0.27024

No gap

Forces in eV/Ang:
  0 Pd   -0.01210   -0.11669    0.15099
  1 Pd    0.10004    0.01722    0.18177
  2 Pd    0.02047   -0.03005    0.03172
  3 Pd    0.02141    0.00918   -0.00079
  4 Pd   -0.06483    0.08919   -0.22616
  5 Pd   -0.13882    0.04106   -0.23889
  6 Pd   -0.03587    0.04817   -0.01082
  7 Au   -0.01628    0.06260    0.04847
  8 Pd    0.04733    0.01434   -0.08044
  9 Au    0.02338   -0.06465   -0.11459
 10 Pd    0.02232    0.06378   -0.06790
 11 Pd   -0.00303   -0.01374   -0.14949
 12 Pd   -0.07445   -0.01741    0.00314
 13 Pd    0.02969    0.08894   -0.00959
 14 Pd   -0.06400   -0.00982    0.06863
 15 Pd   -0.04566    0.11104   -0.04242
 16 Au    0.09999   -0.02842    0.04718
 17 Au   -0.00768   -0.10165   -0.10284
 18 Au   -0.09947   -0.02386    0.26908
 19 Pd    0.08939   -0.01346    0.13997
 20 Au    0.11531    0.04388    0.21011
 21 Pd    0.03802   -0.03090    0.02918
 22 Au   -0.01577    0.00739    0.05710
 23 Pd   -0.10549    0.07988   -0.08416
 24 Pd    0.05303   -0.02197    0.20478
 25 Pd    0.07129   -0.06988    0.20646
 26 Pd    0.04824   -0.03054   -0.00062
 27 Pd   -0.00202   -0.01408    0.01096
 28 Pd   -0.05178    0.02039   -0.23324
 29 Pd   -0.03424    0.07852   -0.23650
 30 Pd   -0.09463   -0.00040    0.00255
 31 Pd   -0.03932    0.03581    0.03400
 32 Pd    0.05646   -0.03354   -0.11193
 33 Pd    0.02399   -0.02623   -0.03038
 34 Au   -0.01713   -0.03240   -0.15897
 35 Pd   -0.02440   -0.01975   -0.07012
 36 Pd   -0.01879   -0.06155   -0.03710
 37 Pd    0.01314    0.03060   -0.01305
 38 Au   -0.01792   -0.05610   -0.01609
 39 Pd   -0.01165    0.08140   -0.02217
 40 Pd    0.08823   -0.03272   -0.08674
 41 Pd    0.04412   -0.00821    0.02954
 42 Au    0.08820   -0.01263    0.25823
 43 Pd    0.00405   -0.03762    0.19414
 44 Pd    0.00194   -0.03118    0.01989
 45 Pd    0.01623   -0.11076    0.05101
 46 Pd   -0.02531    0.09158   -0.05286
 47 Pd   -0.09682    0.03693   -0.09341

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PPd             Pd        
                    Pd             Pd              
              Pd    Pd      PPd    Au              
              Au      Au      Pd                   
        Au             AAu            Pd           
                PAu             Pd                 
           Pd            PPd             Pd        
                    Pd     Pd      Pd              
              Pd    PPd     Pd     Pd              
              Pd      Pd     PPd                   
        Au             Pd             Pd           
                 Pd     Au      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.277914   -0.033587   10.064774    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105878    2.206476   10.065161    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586638    4.026112   10.843155    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802173    1.845545   10.817053    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261281    3.702121   11.571473    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442704    1.477188   11.565150    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970950    3.342007   12.436722    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.141333    1.116136   12.442450    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715776    2.947062   13.265254    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.921638    0.742843   13.261217    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372080    2.582928   14.064365    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612518    0.369778   14.071464    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081767    2.217857   14.900789    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272969   -0.003838   14.883607    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775423    1.858684   15.729789    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.546725    4.045611   15.696519    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.479621    1.453441   16.537323    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.305491    3.669508   16.555154    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189658    1.069670   17.499833    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005033    3.305753   17.423767    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.889577    0.746316   18.273623    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693055    2.952913   18.204157    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.592194    0.359926   19.058404    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356859    2.595568   18.998318    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885071    4.386772   10.090405    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686248    6.579363   10.090538    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187445    8.410527   10.802532    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380001    6.227951   10.837432    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.881109    8.064014   11.545480    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060634    5.867342   11.556862    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531908    7.686265   12.442398    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769963    5.495491   12.439605    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272357    7.291622   13.243427    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488750    5.115226   13.254581    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982995    6.932981   14.084702    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183169    4.743353   14.063600    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673212    6.596078   14.875108    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872536    4.377527   14.887625    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.368095    6.247418   15.724602    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169262    8.441164   15.728584    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104138    5.856839   16.569311    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881572    8.036927   16.549786    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.784854    5.483397   17.490203    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575769    7.667340   17.443779    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485374    5.122683   18.214781    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291170    7.291966   18.210860    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.170092    4.796650   18.970713    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.940726    6.959857   18.965945    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:57:29  -147.420072  -1.64
iter:   2 10:58:50  -196.182393  -1.07  -1.77
iter:   3 11:00:10  -143.823564  -1.73  -1.40
iter:   4 11:01:31  -138.113406  -2.19  -1.98
iter:   5 11:02:51  -137.719963  -2.99  -2.44
iter:   6 11:04:04  -137.639427  -3.29  -2.57
iter:   7 11:05:09  -137.578361c -3.55  -2.66
iter:   8 11:06:13  -137.541451c -4.44  -2.73
iter:   9 11:07:27  -137.541856c -4.33  -2.84
iter:  10 11:08:40  -137.518916c -4.26  -2.90
iter:  11 11:09:53  -137.512638c -4.44  -3.09
iter:  12 11:11:05  -137.511225c -5.09  -3.25
iter:  13 11:12:19  -137.514590c -4.85  -3.35
iter:  14 11:13:32  -137.513578c -5.03  -3.45
iter:  15 11:14:44  -137.510146c -5.32  -3.18
iter:  16 11:15:57  -137.510044c -5.65  -3.61
iter:  17 11:17:09  -137.510178c -5.62  -3.75
iter:  18 11:18:21  -137.510447c -5.97  -3.82
iter:  19 11:19:34  -137.509786c -5.96  -3.86
iter:  20 11:20:47  -137.509057c -6.19  -4.07c
iter:  21 11:21:59  -137.509726c -6.78  -4.15c
iter:  22 11:23:12  -137.509195c -6.75  -4.17c
iter:  23 11:24:25  -137.509289c -6.91  -4.30c
iter:  24 11:26:28  -137.509447c -7.14  -4.44c
iter:  25 11:27:56  -137.509428c -7.46c -4.55c

Converged after 25 iterations.

Dipole moment: (-157.982029, -2.705388, -0.063127) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -234.881205
Potential:      +32.553460
External:        +0.000000
XC:             +69.572698
Entropy (-ST):   -2.589913
Local:           -3.459425
--------------------------
Free energy:   -138.804385
Extrapolated:  -137.509428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38375    1.48079
  0   358     -0.35165    1.34829
  0   359     -0.34171    1.30393
  0   360     -0.32325    1.21794

  1   357     -0.31105    1.15916
  1   358     -0.29749    1.09247
  1   359     -0.27716    0.99109
  1   360     -0.26972    0.95389


Fermi level: -0.27895

No gap

Forces in eV/Ang:
  0 Pd    0.02098   -0.04608    0.03173
  1 Pd    0.04723   -0.02947    0.03369
  2 Pd    0.02600   -0.00819   -0.06583
  3 Pd   -0.01636   -0.02989   -0.04401
  4 Pd    0.00205   -0.02110   -0.12124
  5 Pd    0.02947   -0.00883   -0.11795
  6 Pd   -0.05420   -0.04510    0.16063
  7 Au   -0.01664    0.02526    0.06818
  8 Pd   -0.05840   -0.05089    0.01809
  9 Au   -0.03318   -0.01270   -0.00671
 10 Pd   -0.02470   -0.00257   -0.04886
 11 Pd   -0.04596    0.01681   -0.04129
 12 Pd   -0.00489   -0.05275    0.05962
 13 Pd    0.02748    0.00974    0.08409
 14 Pd    0.02211   -0.06760    0.02680
 15 Pd    0.02243   -0.01634    0.06515
 16 Au    0.00111   -0.03055   -0.04217
 17 Au    0.01399   -0.04983   -0.06817
 18 Au    0.04351   -0.02722    0.11188
 19 Pd   -0.02584   -0.03749    0.05061
 20 Au   -0.01129    0.01472    0.04596
 21 Pd    0.05218   -0.08022    0.00460
 22 Au    0.01146    0.00896    0.00801
 23 Pd   -0.05938    0.05130   -0.00348
 24 Pd    0.05777    0.00897   -0.03900
 25 Pd    0.04178   -0.08002   -0.04588
 26 Pd   -0.00488    0.03289   -0.02899
 27 Pd    0.00855   -0.00335   -0.06882
 28 Pd   -0.07304    0.01160   -0.12105
 29 Pd    0.00027    0.04580   -0.12130
 30 Pd    0.01517    0.07426    0.14614
 31 Pd   -0.04955    0.02544    0.14004
 32 Pd    0.01890    0.06203    0.01122
 33 Pd    0.01583    0.04849    0.01696
 34 Au   -0.04661    0.07182   -0.09185
 35 Pd   -0.02050    0.04061   -0.05788
 36 Pd   -0.03449    0.02834    0.10229
 37 Pd   -0.01928    0.02168    0.07886
 38 Au    0.04401    0.01153    0.00557
 39 Pd    0.00065    0.03196    0.05233
 40 Pd    0.03249   -0.03931   -0.17751
 41 Pd    0.04176    0.02689   -0.05044
 42 Au    0.01830    0.03363    0.06834
 43 Pd    0.00097   -0.00002    0.05692
 44 Pd    0.03570   -0.02152   -0.02475
 45 Pd   -0.01142    0.04232   -0.04650
 46 Pd   -0.01481   -0.02669   -0.01418
 47 Pd   -0.02759    0.04366    0.01876

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PPd             Pd        
                    Pd             Pd              
              Pd    Pd      Pd     Au              
              Au      Au     PPd                   
        Au             AAu            Pd           
                PAu             Pd                 
           Pd            PPd             Pd        
                    Pd     Pd      Pd              
              Pd    PPd     Pd     Pd              
              Pd      Pd     Pd                    
        Au             Pd             Pd           
                 Pd     Au      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.279910   -0.045522   10.079452    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117187    2.204136   10.080673    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590015    4.023980   10.838592    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801697    1.843699   10.811333    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257934    3.705820   11.544137    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438494    1.478258   11.537203    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963308    3.342820   12.453610    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.134352    1.122455   12.449731    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712589    2.943000   13.264517    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.921262    0.741382   13.256320    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368034    2.585973   14.053080    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609864    0.372021   14.060553    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080559    2.213462   14.906236    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275885   -0.001544   14.889690    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774822    1.853507   15.733561    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.543500    4.047414   15.698882    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.480767    1.447638   16.530749    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310154    3.662216   16.544956    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194647    1.062190   17.534039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007360    3.301876   17.438636    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.889511    0.750585   18.292972    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700465    2.945171   18.206527    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.593835    0.360344   19.066047    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344380    2.607105   18.994533    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894844    4.386171   10.100540    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695127    6.566209   10.099873    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188820    8.411830   10.796847    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380606    6.227097   10.831417    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872439    8.066091   11.514791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058130    5.874902   11.527507    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528080    7.694268   12.458450    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763310    5.499114   12.455114    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274615    7.294007   13.238558    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491504    5.118857   13.253257    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.978125    6.937567   14.069059    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180801    4.745451   14.051069    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669483    6.598493   14.881881    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870557    4.378264   14.893507    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.371291    6.250084   15.723613    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167983    8.448166   15.733739    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.113208    5.850647   16.547717    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888780    8.036992   16.543440    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.790668    5.485657   17.517656    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577427    7.663181   17.462887    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489760    5.118547   18.214704    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291339    7.290602   18.208168    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166773    4.799106   18.962712    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.931497    6.965566   18.960683    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:29:51  -138.387049  -2.30
iter:   2 11:31:18  -145.280821  -2.14  -2.29
iter:   3 11:32:50  -138.078637  -2.56  -1.86
iter:   4 11:33:59  -137.577260  -3.25  -2.44
iter:   5 11:35:12  -137.571332  -3.82  -3.00
iter:   6 11:36:19  -137.557708c -4.41  -3.03
iter:   7 11:37:26  -137.555475c -4.76  -3.22
iter:   8 11:38:33  -137.553829c -4.76  -3.33
iter:   9 11:39:29  -137.552481c -5.15  -3.48
iter:  10 11:40:27  -137.555632c -5.38  -3.53
iter:  11 11:41:20  -137.552108c -5.54  -3.54
iter:  12 11:42:11  -137.552125c -5.56  -3.74
iter:  13 11:43:19  -137.552333c -6.11  -3.89
iter:  14 11:44:29  -137.551909c -6.30  -4.01c
iter:  15 11:45:50  -137.552295c -6.25  -4.01c
iter:  16 11:47:03  -137.552319c -6.64  -4.20c
iter:  17 11:48:31  -137.552057c -6.90  -4.27c
iter:  18 11:49:55  -137.552369c -6.98  -4.30c
iter:  19 11:51:23  -137.552211c -7.28  -4.38c
iter:  20 11:52:50  -137.552058c -7.30  -4.50c
iter:  21 11:54:15  -137.552245c -7.63c -4.53c

Converged after 21 iterations.

Dipole moment: (-157.948135, -2.208541, -0.060230) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -237.239070
Potential:      +34.438640
External:        +0.000000
XC:             +69.993244
Entropy (-ST):   -2.579772
Local:           -3.455175
--------------------------
Free energy:   -138.842131
Extrapolated:  -137.552245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39076    1.47748
  0   358     -0.35975    1.34932
  0   359     -0.34738    1.29387
  0   360     -0.32892    1.20746

  1   357     -0.31733    1.15138
  1   358     -0.30636    1.09740
  1   359     -0.28493    0.99055
  1   360     -0.27563    0.94412


Fermi level: -0.28682

No gap

Forces in eV/Ang:
  0 Pd    0.02164   -0.01521   -0.01304
  1 Pd    0.01785   -0.02067   -0.01669
  2 Pd   -0.00081   -0.00348   -0.02405
  3 Pd   -0.01342   -0.00584   -0.02535
  4 Pd    0.03016   -0.03704   -0.04260
  5 Pd    0.04530   -0.02226   -0.03830
  6 Pd   -0.01289   -0.02493    0.06538
  7 Au    0.00151    0.00366    0.03806
  8 Pd   -0.04955   -0.00996    0.00306
  9 Au   -0.05287    0.00574    0.00280
 10 Pd   -0.03075   -0.00286   -0.02623
 11 Pd   -0.03683    0.01888   -0.02537
 12 Pd    0.00137   -0.03259    0.07636
 13 Pd    0.00876    0.00713    0.10840
 14 Pd    0.01983   -0.04093    0.01858
 15 Pd    0.03699   -0.02494    0.05796
 16 Au    0.04082   -0.01189   -0.01210
 17 Au   -0.00135   -0.03859   -0.03433
 18 Au   -0.03693    0.04036    0.03186
 19 Pd   -0.02291   -0.00489    0.00627
 20 Au    0.02273   -0.00282    0.00387
 21 Pd    0.00001   -0.04250   -0.01959
 22 Au    0.01039   -0.00300   -0.02793
 23 Pd    0.00499    0.00062   -0.00635
 24 Pd    0.03217   -0.00530   -0.03266
 25 Pd    0.01744   -0.03873   -0.03242
 26 Pd   -0.03772    0.04075   -0.02482
 27 Pd    0.00716    0.00446   -0.04243
 28 Pd   -0.00293   -0.00998   -0.04621
 29 Pd    0.01742   -0.00949   -0.04041
 30 Pd    0.00636    0.02127    0.06086
 31 Pd    0.00042   -0.00009    0.05722
 32 Pd   -0.00562    0.07346    0.01200
 33 Pd   -0.02600    0.03735    0.00492
 34 Au   -0.03132    0.07389   -0.05292
 35 Pd   -0.02889    0.03202   -0.04789
 36 Pd   -0.01831    0.02316    0.12298
 37 Pd   -0.00736    0.00962    0.09901
 38 Au    0.02772   -0.00914    0.01057
 39 Pd    0.03123   -0.00654    0.04831
 40 Pd    0.00594   -0.00806   -0.06390
 41 Pd   -0.00873    0.00964   -0.01207
 42 Au   -0.02791    0.00057    0.00397
 43 Pd    0.00268    0.02338    0.00330
 44 Pd    0.03229    0.00589   -0.04756
 45 Pd    0.01117    0.01681   -0.04994
 46 Pd    0.00723   -0.03400   -0.03720
 47 Pd   -0.00573    0.01515   -0.00413

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PPd             Pd        
                    Pd             Pd              
              Pd    Pd      Pd     Au              
              Au      Au     PPd                   
        Au             AAu            Pd           
                PAu             Pd                 
           Pd            PPd             Pd        
                    Pd     Pd      Pd              
              Pd    PPd     Pd     Pd              
              Pd      Pd     Pd                    
        Au             Pd             Pd           
                 Pd     Au      Pd                 
           Pd    Pd                                
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.283496   -0.053239   10.085458    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.124868    2.200886   10.086486    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590789    4.022521   10.835155    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800128    1.843082   10.805861    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260285    3.703595   11.525966    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441359    1.475960   11.519126    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959051    3.341839   12.466761    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.130649    1.125828   12.456731    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705817    2.941309   13.263823    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914709    0.742159   13.254135    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361800    2.587553   14.044111    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604920    0.375592   14.051898    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080479    2.208358   14.918359    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277663    0.000259   14.905831    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776467    1.847358   15.737296    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.545805    4.045343   15.705966    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487255    1.443530   16.526384    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312497    3.654364   16.536693    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190659    1.064581   17.555722    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006554    3.300478   17.446723    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.893027    0.752185   18.303796    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702720    2.937751   18.204872    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.596000    0.359678   19.066532    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339988    2.612216   18.991451    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903235    4.384564   10.103962    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701454    6.555716   10.103132    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184169    8.417248   10.790679    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381659    6.227406   10.824440    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.870029    8.065343   11.493749    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059125    5.876008   11.508299    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525934    7.699118   12.471053    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761516    5.500137   12.466987    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274116    7.303571   13.236813    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488577    5.124546   13.252292    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972552    6.948208   14.055675    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175984    4.749657   14.038456    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666029    6.602408   14.899841    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869037    4.378952   14.908385    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.375430    6.250183   15.724283    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171802    8.450051   15.741921    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.118361    5.847326   16.532787    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890107    8.037090   16.539752    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.789205    5.485584   17.532779    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578923    7.663944   17.472937    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.495780    5.117812   18.208726    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293682    7.290372   18.201035    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166430    4.796755   18.952483    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.926037    6.969370   18.955758    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:56:16  -138.154796  -2.50
iter:   2 11:57:40  -144.805505  -2.23  -2.35
iter:   3 11:59:04  -138.010272  -2.67  -1.87
iter:   4 12:00:32  -137.623891  -3.34  -2.52
iter:   5 12:01:51  -137.579886  -4.00  -2.96
iter:   6 12:03:10  -137.582231c -4.73  -3.21
iter:   7 12:04:29  -137.574911c -4.88  -3.25
iter:   8 12:05:49  -137.573037c -4.87  -3.43
iter:   9 12:07:14  -137.572899c -5.40  -3.58
iter:  10 12:09:19  -137.572568c -5.63  -3.68
iter:  11 12:10:47  -137.573841c -5.55  -3.81
iter:  12 12:12:05  -137.572152c -6.12  -3.88
iter:  13 12:13:32  -137.573131c -6.16  -3.83
iter:  14 12:15:08  -137.572873c -6.46  -4.05c
iter:  15 12:16:42  -137.572973c -6.58  -4.19c
iter:  16 12:18:16  -137.572734c -6.64  -4.24c
iter:  17 12:19:43  -137.572764c -7.13  -4.42c
iter:  18 12:21:00  -137.572437c -7.07  -4.46c
iter:  19 12:22:28  -137.572804c -7.48c -4.41c

Converged after 19 iterations.

Dipole moment: (-157.729561, -1.812511, -0.055282) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.641312
Potential:      +35.555623
External:        +0.000000
XC:             +70.241649
Entropy (-ST):   -2.574784
Local:           -3.441371
--------------------------
Free energy:   -138.860196
Extrapolated:  -137.572804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39637    1.47508
  0   358     -0.36676    1.35274
  0   359     -0.35215    1.28719
  0   360     -0.33404    1.20216

  1   357     -0.32145    1.14104
  1   358     -0.31214    1.09519
  1   359     -0.29239    0.99672
  1   360     -0.27985    0.93411


Fermi level: -0.29305

No gap

Forces in eV/Ang:
  0 Pd    0.00686    0.00263   -0.02706
  1 Pd   -0.00348   -0.00341   -0.03299
  2 Pd    0.00999   -0.01412    0.00540
  3 Pd    0.00988   -0.00717   -0.00431
  4 Pd    0.01393   -0.01703   -0.00653
  5 Pd    0.01694   -0.01394   -0.00506
  6 Pd    0.01114    0.00283    0.00692
  7 Au   -0.00635   -0.00407    0.02506
  8 Pd   -0.02187    0.01171    0.00288
  9 Au   -0.02800    0.02531   -0.00576
 10 Pd   -0.01792    0.00688   -0.02176
 11 Pd   -0.01244    0.01050   -0.01062
 12 Pd    0.00210   -0.01173    0.03409
 13 Pd    0.01162   -0.00132    0.04129
 14 Pd    0.01458   -0.01232    0.00455
 15 Pd    0.01025   -0.01042    0.00699
 16 Au   -0.00800   -0.00495    0.00282
 17 Au   -0.00119    0.01242   -0.02962
 18 Au    0.01399    0.01973    0.01116
 19 Pd   -0.00655   -0.00856    0.00723
 20 Au   -0.01131    0.00261   -0.01737
 21 Pd   -0.00885   -0.00196   -0.01454
 22 Au    0.01483   -0.00944   -0.02527
 23 Pd    0.01130   -0.00268    0.02126
 24 Pd    0.00664   -0.01133   -0.01620
 25 Pd    0.00419   -0.00408   -0.01393
 26 Pd   -0.01271    0.00855   -0.01344
 27 Pd    0.01342   -0.00901   -0.00304
 28 Pd    0.01246   -0.00816   -0.01065
 29 Pd    0.01269   -0.00939   -0.00376
 30 Pd   -0.00275   -0.00913    0.01586
 31 Pd    0.00580    0.00023    0.02622
 32 Pd   -0.02813    0.03030    0.00126
 33 Pd   -0.02564    0.01664    0.00054
 34 Au    0.00862    0.00614   -0.01730
 35 Pd   -0.01378    0.01457   -0.02535
 36 Pd   -0.01504    0.00397    0.06023
 37 Pd    0.00017    0.01660    0.03609
 38 Au    0.01154   -0.01516   -0.02186
 39 Pd    0.01442   -0.00405    0.03478
 40 Pd   -0.01207    0.00781   -0.01121
 41 Pd   -0.01809    0.00395    0.00814
 42 Au   -0.01047   -0.01105   -0.00865
 43 Pd    0.00018    0.00042    0.00238
 44 Pd    0.00159    0.01059   -0.02841
 45 Pd    0.01432    0.01375   -0.01953
 46 Pd    0.01854   -0.01841   -0.02441
 47 Pd    0.00048   -0.01019    0.00230

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Pd                 
                         PPd             Pd        
                    Pd             Pd              
              Pd    Pd      Pd     Au              
              Au      Au     PPd                   
        Au             AAu            Pd           
                PAu             Pd                 
           Pd            PPd             Pd        
                   Pd      Pd      Pd              
              Pd    PPd     Pd     Pd              
              Pd      Pd     Pd                    
        Au             Pd             Pd           
                 Pd     Au       Pd                
           Pd    Pd                                
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.285218   -0.055402   10.084274    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126831    2.199696   10.084552    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592578    4.020101   10.835042    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801221    1.841894   10.803843    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262249    3.701333   11.519269    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443609    1.473783   11.512571    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959194    3.342291   12.471281    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.128466    1.126475   12.462017    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701464    2.942376   13.263901    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.909731    0.745622   13.252388    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.357897    2.589144   14.038474    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602171    0.377845   14.047791    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080582    2.205518   14.925628    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279821    0.000681   14.914809    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778601    1.844218   15.738955    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.547230    4.043848   15.708233    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487535    1.441603   16.525509    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313157    3.653989   16.530220    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.192126    1.067075   17.564413    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005877    3.298761   17.450601    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892241    0.753243   18.305285    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702512    2.935576   18.202807    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.598549    0.358280   19.063895    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339618    2.613812   18.993390    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906504    4.382610   10.103608    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703983    6.552139   10.103005    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181759    8.419423   10.787241    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383734    6.226135   10.822369    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.870627    8.064268   11.485637    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060785    5.875587   11.501594    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524672    7.699307   12.476677    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761450    5.500665   12.473899    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270367    7.309520   13.236072    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484753    5.128068   13.251992    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972370    6.951209   14.049460    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173013    4.752506   14.031564    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663046    6.603765   14.911753    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868659    4.381406   14.916408    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.377946    6.248282   15.721269    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174352    8.450492   15.748535    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.118494    5.847282   16.526858    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888471    8.037581   16.539760    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.788081    5.484164   17.537007    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579378    7.663711   17.476941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497420    5.118773   18.203798    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296142    7.291881   18.196959    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.168623    4.794180   18.946485    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.924215    6.969120   18.954542    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:24:29  -138.077485  -3.05
iter:   2 12:25:47  -146.529271  -2.19  -2.36
iter:   3 12:27:25  -138.084732  -2.71  -1.82
iter:   4 12:28:45  -137.627760  -3.42  -2.50
iter:   5 12:29:55  -137.584655  -4.13  -3.01
iter:   6 12:31:17  -137.580975c -4.90  -3.40
iter:   7 12:32:46  -137.578518c -5.21  -3.53
iter:   8 12:34:11  -137.577253c -5.34  -3.70
iter:   9 12:35:34  -137.577935c -5.90  -3.82
iter:  10 12:36:50  -137.577072c -6.22  -3.98
iter:  11 12:38:16  -137.577662c -6.27  -3.96
iter:  12 12:39:46  -137.577641c -6.33  -4.20c
iter:  13 12:40:57  -137.577501c -6.82  -4.29c
iter:  14 12:42:09  -137.577649c -7.01  -4.41c
iter:  15 12:43:35  -137.577374c -7.02  -4.41c
iter:  16 12:45:04  -137.577480c -7.49c -4.62c

Converged after 16 iterations.

Dipole moment: (-157.444473, -1.619766, -0.053832) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -239.353064
Potential:      +36.146901
External:        +0.000000
XC:             +70.362365
Entropy (-ST):   -2.573551
Local:           -3.446906
--------------------------
Free energy:   -138.864256
Extrapolated:  -137.577480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39756    1.47266
  0   358     -0.36910    1.35505
  0   359     -0.35357    1.28539
  0   360     -0.33586    1.20215

  1   357     -0.32215    1.13557
  1   358     -0.31350    1.09290
  1   359     -0.29533    1.00233
  1   360     -0.28074    0.92948


Fermi level: -0.29486

No gap

Forces in eV/Ang:
  0 Pd    0.00341    0.00287   -0.00100
  1 Pd   -0.00634   -0.00160   -0.00433
  2 Pd    0.00203   -0.00373    0.01350
  3 Pd    0.00733   -0.00352    0.00204
  4 Pd    0.01012   -0.00667    0.00956
  5 Pd    0.00493   -0.01120    0.00964
  6 Pd    0.00256    0.00922   -0.01329
  7 Au   -0.00757    0.00245   -0.01319
  8 Pd   -0.00528    0.01034    0.00557
  9 Au   -0.00200    0.00351    0.00447
 10 Pd   -0.01043    0.00554   -0.00265
 11 Pd    0.00002    0.00303    0.00127
 12 Pd    0.00533    0.01169    0.00656
 13 Pd   -0.00666   -0.00057    0.01606
 14 Pd   -0.00085    0.00754   -0.00910
 15 Pd   -0.00182   -0.00554   -0.01352
 16 Au    0.00545    0.00970    0.00292
 17 Au   -0.01086    0.00025   -0.00487
 18 Au   -0.01279    0.01778   -0.00089
 19 Pd    0.00035    0.00284   -0.00208
 20 Au    0.01383   -0.00436    0.00214
 21 Pd   -0.00001    0.00209   -0.00064
 22 Au   -0.00174   -0.00626   -0.01059
 23 Pd    0.00974    0.00403    0.00082
 24 Pd    0.00669   -0.00769    0.00696
 25 Pd    0.00293   -0.00309    0.01029
 26 Pd   -0.00034   -0.00189   -0.00025
 27 Pd    0.00364   -0.00633    0.01102
 28 Pd    0.00737   -0.00310    0.00759
 29 Pd    0.00690   -0.00465    0.01040
 30 Pd   -0.00609   -0.00778   -0.00501
 31 Pd    0.00878   -0.00437   -0.01032
 32 Pd   -0.00400    0.00420   -0.00005
 33 Pd   -0.01452    0.00166   -0.00155
 34 Au   -0.00569    0.00618    0.00091
 35 Pd    0.00341   -0.00000   -0.01807
 36 Pd   -0.00027    0.00399    0.01858
 37 Pd   -0.00562   -0.00323    0.00729
 38 Au   -0.00494    0.00260   -0.01890
 39 Pd    0.00766   -0.00567   -0.00492
 40 Pd   -0.00332    0.00745    0.00552
 41 Pd   -0.01467   -0.00416    0.01026
 42 Au   -0.01015   -0.00470   -0.00866
 43 Pd    0.01130   -0.00402   -0.00339
 44 Pd    0.00477   -0.00143   -0.01286
 45 Pd    0.00301   -0.00472   -0.00175
 46 Pd    0.00757   -0.00649   -0.01475
 47 Pd    0.00437   -0.00683    0.00144

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.637    36.637   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    137.376   137.376   1.2% |
Hamiltonian:                                22.847     0.114   0.0% |
 Atomic:                                     5.278     3.958   0.0% |
  XC Correction:                             1.320     1.320   0.0% |
 Calculate atomic Hamiltonians:             11.517    11.517   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 5.877     5.877   0.1% |
LCAO initialization:                       147.037     0.378   0.0% |
 LCAO eigensolver:                           8.892     0.003   0.0% |
  Calculate projections:                     0.072     0.072   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.715     0.715   0.0% |
  Potential matrix:                          7.984     7.984   0.1% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                             136.358   136.358   1.2% |
 Set positions (LCAO WFS):                   1.410     0.300   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.774     0.774   0.0% |
  ST tci:                                    0.265     0.265   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.786     0.786   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                               10847.329   639.475   5.7% |-|
 Davidson:                                8868.019  1581.042  14.1% |-----|
  Apply H:                                 862.243   847.044   7.5% |--|
   HMM T:                                   15.199    15.199   0.1% |
  Subspace diag:                          1495.980     0.036   0.0% |
   calc_h_matrix:                         1111.723   255.800   2.3% ||
    Apply H:                               855.923   840.384   7.5% |--|
     HMM T:                                 15.539    15.539   0.1% |
   diagonalize:                             27.845    27.845   0.2% |
   rotate_psi:                             356.376   356.376   3.2% ||
  calc. matrices:                         3280.900  1558.471  13.9% |-----|
   Apply H:                               1722.429  1692.197  15.0% |-----|
    HMM T:                                  30.232    30.232   0.3% |
  diagonalize:                             901.454   901.454   8.0% |--|
  rotate_psi:                              746.400   746.400   6.6% |--|
 Density:                                  829.711     0.008   0.0% |
  Atomic density matrices:                   2.388     2.388   0.0% |
  Mix:                                     312.993   312.993   2.8% ||
  Multipole moments:                         0.143     0.143   0.0% |
  Pseudo density:                          514.179   514.172   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              475.093     2.255   0.0% |
  Atomic:                                   89.846    62.319   0.6% |
   XC Correction:                           27.527    27.527   0.2% |
  Calculate atomic Hamiltonians:           254.923   254.923   2.3% ||
  Communicate:                               0.393     0.393   0.0% |
  Poisson:                                   1.095     1.095   0.0% |
  XC 3D grid:                              126.580   126.580   1.1% |
 Orthonormalize:                            35.032     0.003   0.0% |
  calc_s_matrix:                             6.183     6.183   0.1% |
  inverse-cholesky:                          0.445     0.445   0.0% |
  projections:                              19.934    19.934   0.2% |
  rotate_psi_s:                              8.466     8.466   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.016    56.016   0.5% |
-------------------------------------------------------------------
Total:                                             11248.070 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 12:45:31 2023
