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

User:   lacmarco@node437.cluster
Date:   Mon Mar 27 05:17:21 2023
Arch:   x86_64
Pid:    7591
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: -8766591.846592

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): 33971, 34027
  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*35*140 grid
  Fine grid: 84*70*280 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*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.70 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:19:37  -145.497447
iter:   2 05:20:32  -137.462237  -1.27  -1.20
iter:   3 05:21:28  -141.101066  -1.57  -1.26
iter:   4 05:22:23  -136.412609  -1.34  -1.25
iter:   5 05:23:19  -125.763843  -0.74  -1.29
iter:   6 05:24:15  -121.248457  -1.31  -1.58
iter:   7 05:25:11  -115.163057  -1.86  -1.76
iter:   8 05:26:05  -113.076060  -1.94  -1.82
iter:   9 05:27:01  -113.123011  -2.32  -1.93
iter:  10 05:27:57  -114.844112  -2.39  -2.00
iter:  11 05:28:52  -112.423736  -2.68  -1.94
iter:  12 05:29:47  -112.457283  -2.81  -2.14
iter:  13 05:30:44  -112.328806c -3.16  -2.21
iter:  14 05:31:39  -112.237951c -3.49  -2.26
iter:  15 05:32:36  -112.133407c -3.25  -2.36
iter:  16 05:33:30  -112.302927c -3.10  -2.54
iter:  17 05:34:26  -112.054399c -3.73  -2.48
iter:  18 05:35:22  -112.044894c -4.31  -2.87
iter:  19 05:36:17  -112.035895c -4.12  -2.99
iter:  20 05:37:14  -112.040532c -4.67  -3.20
iter:  21 05:38:09  -112.035843c -4.85  -3.16
iter:  22 05:39:06  -112.038944c -5.28  -3.33
iter:  23 05:40:00  -112.036383c -5.11  -3.33
iter:  24 05:40:56  -112.036064c -5.71  -3.47
iter:  25 05:41:52  -112.036081c -5.98  -3.72
iter:  26 05:42:47  -112.036150c -5.77  -3.83
iter:  27 05:43:43  -112.035886c -6.18  -3.96
iter:  28 05:44:39  -112.036287c -6.88  -4.02c
iter:  29 05:45:34  -112.035726c -6.43  -4.01c
iter:  30 05:46:30  -112.035832c -6.60  -3.99
iter:  31 05:47:25  -112.035781c -6.87  -4.28c
iter:  32 05:48:21  -112.035754c -7.42c -4.44c

Converged after 32 iterations.

Dipole moment: (0.794514, 0.453965, -0.112845) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -187.092835
Potential:      +25.122539
External:        +0.000000
XC:             +53.555408
Entropy (-ST):   -2.121422
Local:           -2.560155
--------------------------
Free energy:   -113.096465
Extrapolated:  -112.035754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40992    1.50413
  0   288     -0.39283    1.43772
  0   289     -0.37071    1.34415
  0   290     -0.32429    1.12601

  1   287     -0.37203    1.34996
  1   288     -0.34440    1.22340
  1   289     -0.33069    1.15738
  1   290     -0.29820    0.99626


Fermi level: -0.29895

No gap

Forces in eV/Ang:
  0 Pd    0.31127    0.11876    0.34751
  1 Pd   -0.03922   -0.11776    0.39498
  2 Pd    0.26109    0.32411   -0.08196
  3 Au   -0.11521   -0.29832   -0.62767
  4 Pd   -0.09440    0.01387   -0.19856
  5 Au    0.25405    0.03773   -0.75871
  6 Pd   -0.33766   -0.02042    0.06096
  7 Pd    0.09911    0.10344   -0.18362
  8 Au    0.00768    0.22776    0.41270
  9 Pd   -0.08843   -0.30137    0.10453
 10 Pd    0.10192    0.09190    0.24946
 11 Pd   -0.09008   -0.17037    0.40388
 12 Au   -0.04239   -0.03160    0.00417
 13 Pd   -0.03488   -0.08432    0.14567
 14 Pd   -0.00693   -0.17912    0.00588
 15 Pd    0.18409    0.10250   -0.12395
 16 Pd    0.14081   -0.09208   -0.17139
 17 Pd    0.00381    0.04727    0.14343
 18 Pd    0.07413    0.25025    0.20449
 19 Pd   -0.14812   -0.07180    0.28130
 20 Pd    0.11058   -0.03987   -0.03673
 21 Au   -0.06125   -0.14851    0.44134
 22 Pd   -0.09685   -0.07178   -0.09709
 23 Pd    0.11347    0.09750   -0.24329
 24 Au    0.01782    0.01368   -0.47464
 25 Pd   -0.01231    0.01005    0.10248
 26 Pd   -0.24768   -0.22171    0.03053
 27 Au   -0.26716   -0.22622   -0.25299
 28 Pd    0.14797    0.22043    0.26383
 29 Pd    0.12650    0.15372    0.01989
 30 Pd   -0.10990    0.13756    0.16491
 31 Pd    0.10755   -0.05768   -0.11961
 32 Pd   -0.07062    0.13633   -0.16495
 33 Pd    0.00982   -0.00678   -0.05948
 34 Pd   -0.14993   -0.09193   -0.15548
 35 Au    0.11882    0.11945    0.47662
 36 Pd    0.26039    0.01183   -0.06972
 37 Pd   -0.20999   -0.07761   -0.41397
 38 Au   -0.22837    0.08648   -0.03614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310776    0.011876   10.103765    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070560    2.186436   10.108512    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.613509    4.062466   10.880043    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.781047    1.802011   10.825472    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270209    3.665073   11.687609    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.510221    1.469248   11.631593    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938132    3.295276   12.532786    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186976    1.109450   12.508327    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690752    2.953725   13.387185    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886309    0.702600   13.356368    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392425    2.573771   14.190086    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578392    0.349332   14.205528    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070242    2.195052   14.984783    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276161   -0.008432   14.998932    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791875    1.813932   15.804179    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605809    4.040305   15.791196    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498897    1.456267   16.605676    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280030    3.668413   16.637159    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184478    1.124131   17.462490    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.957086    3.290138   17.470171    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906209    0.728750   18.257593    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683859    2.916098   18.305400    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577715    0.359191   19.070782    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393580    2.574330   19.056162    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871096    4.397792   10.021550    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662915    6.595641   10.079262    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357465    6.206096   10.891292    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.047765    5.839277   11.682166    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.781527    5.517573   12.553072    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497467    5.144533   13.347904    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166075    4.776549   14.181631    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674901    6.588868   14.972404    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862252    4.410057   14.967870    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383214    6.227590   15.797643    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.059488    5.852706   16.607268    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.778612    5.507475   17.489703    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.510855    5.130344   18.254294    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.156066    4.755031   19.039095    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.949061    6.969653   19.076878    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:49:49  -117.964941  -1.49
iter:   2 05:50:50  -149.291395  -1.22  -1.83
iter:   3 05:51:51  -116.454831  -1.87  -1.44
iter:   4 05:52:50  -112.777955  -2.23  -1.97
iter:   5 05:53:50  -112.454421  -2.90  -2.37
iter:   6 05:54:51  -112.393570  -3.12  -2.52
iter:   7 05:55:51  -112.490675c -3.50  -2.61
iter:   8 05:56:50  -112.321603c -3.58  -2.51
iter:   9 05:57:49  -112.306621c -3.94  -2.86
iter:  10 05:58:50  -112.307674c -4.48  -3.01
iter:  11 05:59:50  -112.300805c -4.65  -3.06
iter:  12 06:00:50  -112.299907c -4.56  -3.17
iter:  13 06:01:47  -112.299771c -5.07  -3.32
iter:  14 06:02:48  -112.299629c -5.31  -3.47
iter:  15 06:03:49  -112.301492c -5.07  -3.62
iter:  16 06:04:46  -112.299414c -5.76  -3.59
iter:  17 06:05:48  -112.300013c -5.97  -3.73
iter:  18 06:06:48  -112.299670c -6.37  -3.89
iter:  19 06:07:48  -112.299562c -6.16  -3.94
iter:  20 06:08:47  -112.299416c -6.40  -4.09c
iter:  21 06:09:48  -112.299342c -6.81  -4.17c
iter:  22 06:10:47  -112.299488c -6.89  -4.24c
iter:  23 06:11:47  -112.299212c -6.97  -4.24c
iter:  24 06:12:46  -112.299353c -7.18  -4.33c
iter:  25 06:13:47  -112.299396c -7.25  -4.55c
iter:  26 06:14:46  -112.299395c -7.38  -4.65c
iter:  27 06:15:47  -112.299405c -7.72c -4.72c

Converged after 27 iterations.

Dipole moment: (-0.422388, -0.647603, 0.028876) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -196.181470
Potential:      +33.006399
External:        +0.000000
XC:             +54.508618
Entropy (-ST):   -2.117452
Local:           -2.574225
--------------------------
Free energy:   -113.358131
Extrapolated:  -112.299405

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41971    1.49334
  0   288     -0.40435    1.43306
  0   289     -0.37917    1.32550
  0   290     -0.33556    1.11916

  1   287     -0.37959    1.32735
  1   288     -0.35542    1.21559
  1   289     -0.34111    1.14640
  1   290     -0.31016    0.99271


Fermi level: -0.31161

No gap

Forces in eV/Ang:
  0 Pd    0.25546    0.01961    0.07931
  1 Pd   -0.00941    0.00839    0.14322
  2 Pd   -0.06257    0.01958    0.02779
  3 Au    0.13325    0.01691   -0.12762
  4 Pd   -0.11768   -0.01044   -0.07024
  5 Au   -0.19357    0.08992   -0.22458
  6 Pd    0.07093    0.02299   -0.04239
  7 Pd   -0.10221   -0.02508    0.13874
  8 Au    0.02062   -0.17389   -0.24290
  9 Pd    0.09091    0.09893   -0.07525
 10 Pd    0.01039   -0.04943   -0.08097
 11 Pd    0.07117    0.08687   -0.11771
 12 Au    0.01279   -0.00945    0.07368
 13 Pd    0.01693   -0.01308   -0.04389
 14 Pd   -0.02359    0.05361    0.12874
 15 Pd   -0.01792    0.05522    0.20400
 16 Pd    0.01566    0.03287    0.01361
 17 Pd    0.01839   -0.02128   -0.04944
 18 Pd    0.10031    0.01485    0.12067
 19 Pd    0.06516    0.00660    0.12648
 20 Pd    0.03710   -0.04527   -0.02988
 21 Au   -0.00410    0.00729    0.13754
 22 Pd   -0.02583    0.00176   -0.07449
 23 Pd    0.01199    0.01901   -0.11841
 24 Au    0.08738   -0.09185   -0.11830
 25 Pd    0.00989   -0.07638    0.04529
 26 Pd   -0.05066    0.05950    0.00483
 27 Au   -0.09232   -0.02285   -0.08052
 28 Pd   -0.12679   -0.01522   -0.04873
 29 Pd    0.09689   -0.03542    0.00050
 30 Pd   -0.04804   -0.00748    0.02171
 31 Pd   -0.03234   -0.03537    0.15969
 32 Pd   -0.05215    0.05188    0.14756
 33 Pd   -0.02049   -0.00966    0.05192
 34 Pd    0.09092   -0.02011   -0.02958
 35 Au    0.04743   -0.02556    0.19650
 36 Pd    0.02174   -0.01704   -0.05177
 37 Pd   -0.07645   -0.01818   -0.17889
 38 Au   -0.22509    0.05264   -0.04671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345560    0.016583   10.119952    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068683    2.184830   10.132748    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612232    4.071580   10.881340    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.793231    1.797465   10.797955    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255237    3.664222   11.675619    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.494384    1.479950   11.590597    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938683    3.297366   12.529432    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177861    1.108912   12.519645    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693185    2.939488   13.369328    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894410    0.707012   13.350335    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395756    2.570307   14.186536    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584286    0.355229   14.201252    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070739    2.193334   14.992978    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277275   -0.011681   14.997232    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789130    1.815982   15.818467    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607791    4.048580   15.810974    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503643    1.457906   16.603493    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282134    3.667087   16.634800    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197104    1.131139   17.480155    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961073    3.289322   17.490124    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912664    0.722915   18.253518    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.682093    2.913711   18.330007    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572794    0.357842   19.060503    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397335    2.578514   19.037913    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.881090    4.387982    9.998345    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663739    6.587455   10.086444    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346573    6.207880   10.892479    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.031874    5.831905   11.667876    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770758    5.520632   12.553377    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510841    5.143938   13.348387    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158430    4.778680   14.187561    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673653    6.583738   14.987401    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854999    4.418691   14.980559    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381171    6.226381   15.802076    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.066270    5.848520   16.600676    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.786380    5.507229   17.521553    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.518838    5.128724   18.247102    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143148    4.751364   19.010527    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.919397    6.977301   19.070963    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:17:17  -114.773339  -2.08
iter:   2 06:18:18  -131.638150  -1.55  -2.01
iter:   3 06:19:19  -114.322636  -2.09  -1.61
iter:   4 06:20:18  -112.633204  -2.65  -2.17
iter:   5 06:21:18  -112.427546  -3.29  -2.62
iter:   6 06:22:18  -112.425769c -3.90  -2.84
iter:   7 06:23:21  -112.388939c -4.18  -2.85
iter:   8 06:24:21  -112.384902c -4.50  -3.09
iter:   9 06:25:22  -112.381925c -4.44  -3.19
iter:  10 06:26:25  -112.380451c -5.04  -3.38
iter:  11 06:27:25  -112.381685c -5.46  -3.51
iter:  12 06:28:27  -112.380682c -5.45  -3.50
iter:  13 06:29:28  -112.381306c -5.34  -3.66
iter:  14 06:30:32  -112.380084c -5.81  -3.44
iter:  15 06:31:32  -112.379970c -6.01  -3.79
iter:  16 06:32:34  -112.379986c -6.04  -3.90
iter:  17 06:33:36  -112.379837c -6.20  -4.09c
iter:  18 06:34:36  -112.379867c -6.61  -4.14c
iter:  19 06:35:37  -112.379707c -6.92  -4.20c
iter:  20 06:36:38  -112.379900c -7.08  -4.26c
iter:  21 06:37:39  -112.379698c -6.83  -4.23c
iter:  22 06:38:40  -112.379765c -7.18  -4.35c
iter:  23 06:39:40  -112.379718c -7.37  -4.65c
iter:  24 06:40:42  -112.379770c -7.59c -4.75c

Converged after 24 iterations.

Dipole moment: (-0.279682, -1.012445, 0.077432) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.558972
Potential:      +34.070096
External:        +0.000000
XC:             +54.715454
Entropy (-ST):   -2.109662
Local:           -2.551517
--------------------------
Free energy:   -113.434601
Extrapolated:  -112.379770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42691    1.49263
  0   288     -0.40946    1.42379
  0   289     -0.38900    1.33639
  0   290     -0.34331    1.12093

  1   287     -0.38298    1.30941
  1   288     -0.36007    1.20250
  1   289     -0.34656    1.13695
  1   290     -0.31707    0.99037


Fermi level: -0.31900

No gap

Forces in eV/Ang:
  0 Pd    0.13862   -0.00857    0.03228
  1 Pd    0.04258    0.03068    0.07847
  2 Pd   -0.09253    0.01360    0.00274
  3 Au    0.01213    0.02011   -0.10646
  4 Pd   -0.04386   -0.02606   -0.01425
  5 Au   -0.03329   -0.03972   -0.12769
  6 Pd    0.05815    0.03115    0.00759
  7 Pd   -0.10398   -0.00691    0.14890
  8 Au   -0.00730    0.00348   -0.02282
  9 Pd    0.00681    0.07288    0.00340
 10 Pd   -0.04296   -0.02348   -0.08078
 11 Pd    0.05493    0.06691   -0.08670
 12 Au    0.05839   -0.00935    0.04150
 13 Pd    0.01146    0.00492   -0.02833
 14 Pd    0.02924    0.08452    0.02084
 15 Pd   -0.08557   -0.05578    0.02180
 16 Pd   -0.00744    0.02185    0.00255
 17 Pd    0.03456   -0.05067   -0.13734
 18 Pd    0.06961   -0.04926    0.05331
 19 Pd    0.07813    0.01860    0.07729
 20 Pd    0.00959   -0.02236    0.02872
 21 Au    0.00350    0.02719    0.08508
 22 Pd   -0.02194    0.02265   -0.05459
 23 Pd   -0.02664    0.00431   -0.04252
 24 Au    0.03907   -0.07491   -0.02854
 25 Pd    0.04360   -0.00861    0.04876
 26 Pd   -0.00283    0.07263   -0.01916
 27 Au   -0.03058    0.01117   -0.06708
 28 Pd   -0.06366   -0.05070   -0.00753
 29 Pd   -0.05152   -0.02898    0.04353
 30 Pd    0.01264   -0.03073   -0.05221
 31 Pd   -0.03130   -0.02766    0.05571
 32 Pd    0.05664   -0.05424    0.06991
 33 Pd    0.02970    0.02057   -0.02834
 34 Pd    0.09572    0.03102   -0.01055
 35 Au   -0.02694   -0.00922    0.15343
 36 Pd   -0.04879   -0.00904    0.01333
 37 Pd   -0.00701    0.00894   -0.05128
 38 Au   -0.15159    0.01745   -0.02250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.391030    0.019239   10.138613    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074346    2.187486   10.163954    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599767    4.083175   10.881271    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799766    1.794237   10.757000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238904    3.659598   11.664277    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484443    1.479209   11.537348    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943877    3.303380   12.529899    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157154    1.108973   12.547815    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693296    2.936175   13.362429    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898373    0.717165   13.349372    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391672    2.565928   14.174733    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595224    0.367025   14.190321    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.080221    2.190430   15.004179    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279265   -0.013717   14.993705    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792574    1.828676   15.829289    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597031    4.044843   15.822854    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506828    1.461085   16.600337    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289080    3.658557   16.612526    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216299    1.130000   17.501038    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974118    3.291005   17.517319    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919146    0.715617   18.255769    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.680904    2.914937   18.363187    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565205    0.359941   19.044693    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396386    2.582769   19.017992    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.892988    4.370589    9.974925    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671329    6.582010   10.099783    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337002    6.217817   10.890291    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.014813    5.826785   11.645676    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756721    5.516822   12.556083    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510748    5.140976   13.356259    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.155105    4.776569   14.184145    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669301    6.575645   15.002646    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859860    4.415884   14.996373    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385287    6.229141   15.798677    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083667    5.850303   16.593312    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.787486    5.507279   17.570432    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.518418    5.126552   18.244704    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.132392    4.749894   18.981440    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.875529    6.985363   19.063655    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:42:12  -113.763329  -1.99
iter:   2 06:43:12  -123.443135  -1.83  -2.14
iter:   3 06:44:14  -113.435285  -2.29  -1.74
iter:   4 06:45:15  -112.546448  -2.93  -2.28
iter:   5 06:46:14  -112.461604  -3.52  -2.74
iter:   6 06:47:15  -112.461718c -3.96  -2.92
iter:   7 06:48:16  -112.444434c -4.50  -2.94
iter:   8 06:49:16  -112.439419c -4.27  -3.09
iter:   9 06:50:17  -112.439249c -4.82  -3.27
iter:  10 06:51:18  -112.437476c -4.94  -3.38
iter:  11 06:52:19  -112.437270c -5.19  -3.47
iter:  12 06:53:20  -112.436918c -5.69  -3.64
iter:  13 06:54:20  -112.436762c -5.72  -3.76
iter:  14 06:55:21  -112.436607c -5.87  -3.73
iter:  15 06:56:22  -112.436485c -6.15  -4.04c
iter:  16 06:57:20  -112.436547c -6.41  -4.15c
iter:  17 06:58:22  -112.436517c -6.70  -4.26c
iter:  18 06:59:23  -112.436629c -6.94  -4.33c
iter:  19 07:00:23  -112.436598c -7.12  -4.37c
iter:  20 07:01:23  -112.436582c -7.23  -4.44c
iter:  21 07:02:23  -112.436658c -7.58c -4.49c

Converged after 21 iterations.

Dipole moment: (0.162287, -1.201337, 0.105311) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -198.896234
Potential:      +35.059862
External:        +0.000000
XC:             +54.979148
Entropy (-ST):   -2.096962
Local:           -2.530952
--------------------------
Free energy:   -113.485138
Extrapolated:  -112.436658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44106    1.50226
  0   288     -0.41528    1.39980
  0   289     -0.40501    1.35581
  0   290     -0.35649    1.12876

  1   287     -0.39084    1.29242
  1   288     -0.36854    1.18750
  1   289     -0.35293    1.11124
  1   290     -0.32875    0.99077


Fermi level: -0.33059

No gap

Forces in eV/Ang:
  0 Pd    0.01709   -0.04179   -0.03628
  1 Pd    0.02633    0.02577    0.01222
  2 Pd   -0.03453   -0.03989    0.01993
  3 Au   -0.00535    0.00063   -0.00557
  4 Pd   -0.00321    0.00240    0.03061
  5 Au    0.02304   -0.04850   -0.02799
  6 Pd    0.01644    0.01642    0.04075
  7 Pd   -0.01659    0.01096    0.05670
  8 Au   -0.00200    0.02160   -0.02682
  9 Pd   -0.03093    0.01926    0.03741
 10 Pd   -0.04051    0.01680   -0.05139
 11 Pd   -0.00525   -0.00722   -0.06015
 12 Au    0.04022   -0.00375    0.02510
 13 Pd   -0.00570   -0.01046    0.01719
 14 Pd    0.04088   -0.00955    0.00015
 15 Pd   -0.03308   -0.03966    0.00462
 16 Pd    0.00247    0.00464   -0.00450
 17 Pd    0.01499   -0.01019   -0.07990
 18 Pd    0.01613   -0.03707   -0.02045
 19 Pd    0.01980    0.00463    0.00919
 20 Pd   -0.00739   -0.00014    0.03421
 21 Au    0.00223    0.02971    0.02338
 22 Pd   -0.04806    0.00244   -0.02358
 23 Pd   -0.01560    0.01661    0.00192
 24 Au   -0.02001    0.01667    0.02831
 25 Pd    0.03151    0.05421    0.05921
 26 Pd    0.02347    0.03397    0.00795
 27 Au    0.03236   -0.01444   -0.03134
 28 Pd   -0.01658   -0.01827   -0.00731
 29 Pd   -0.07898    0.03634    0.00721
 30 Pd    0.06183   -0.01256   -0.09416
 31 Pd   -0.00162    0.00106    0.01350
 32 Pd    0.03890   -0.04273    0.02816
 33 Pd    0.03388   -0.00596   -0.05984
 34 Pd    0.02985    0.01500   -0.02865
 35 Au   -0.04488    0.01444    0.06840
 36 Pd   -0.04091   -0.01072   -0.00446
 37 Pd    0.01160    0.00742    0.02366
 38 Au   -0.03386    0.00568    0.05151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.405270    0.015251   10.139567    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078059    2.190690   10.174028    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593816    4.081550   10.883887    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801848    1.792844   10.745681    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.233768    3.659150   11.664430    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483657    1.474821   11.519240    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946390    3.306565   12.534575    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150902    1.110367   12.560368    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693464    2.936337   13.355641    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896268    0.721364   13.353044    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386696    2.566967   14.166379    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596912    0.368502   14.181024    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.086571    2.189258   15.010169    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278967   -0.015913   14.995248    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797700    1.829347   15.833101    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591948    4.040826   15.828134    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508480    1.462269   16.598823    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292239    3.655962   16.599284    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223035    1.126597   17.504373    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978857    3.291607   17.525662    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920255    0.713626   18.259653    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.680674    2.918284   18.375030    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557270    0.360238   19.037842    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395029    2.586200   19.012334    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.893733    4.368747    9.971062    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676418    6.586737   10.110262    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.336629    6.223478   10.891215    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.013710    5.822862   11.636185    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751147    5.514739   12.555843    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503156    5.145181   13.358320    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161041    4.775195   14.173030    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668415    6.573795   15.008714    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864130    4.411701   15.003933    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389758    6.228562   15.791394    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090703    5.851647   16.587507    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.783402    5.509171   17.591239    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.514800    5.124666   18.242581    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.130081    4.749951   18.975417    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.860323    6.988492   19.068118    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:03:52  -112.580442  -2.75
iter:   2 07:04:50  -114.602812  -2.75  -2.62
iter:   3 07:05:51  -112.497789  -3.14  -2.07
iter:   4 07:06:51  -112.455749  -3.98  -2.92
iter:   5 07:07:51  -112.453032c -4.60  -3.30
iter:   6 07:08:49  -112.451699c -4.89  -3.36
iter:   7 07:09:49  -112.451368c -5.09  -3.50
iter:   8 07:10:48  -112.451261c -5.51  -3.64
iter:   9 07:11:48  -112.452072c -5.68  -3.64
iter:  10 07:12:47  -112.451356c -5.76  -3.71
iter:  11 07:13:48  -112.450982c -6.03  -3.93
iter:  12 07:14:47  -112.451158c -6.26  -4.04c
iter:  13 07:15:46  -112.451027c -6.60  -4.11c
iter:  14 07:16:44  -112.450856c -6.62  -4.24c
iter:  15 07:17:45  -112.451007c -6.91  -4.46c
iter:  16 07:18:45  -112.450808c -7.11  -4.34c
iter:  17 07:19:44  -112.450805c -7.43c -4.57c

Converged after 17 iterations.

Dipole moment: (0.447143, -1.024525, 0.085198) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -199.190356
Potential:      +35.252957
External:        +0.000000
XC:             +55.058617
Entropy (-ST):   -2.092318
Local:           -2.525862
--------------------------
Free energy:   -113.496964
Extrapolated:  -112.450805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44480    1.50389
  0   288     -0.41734    1.39457
  0   289     -0.40954    1.36115
  0   290     -0.36130    1.13615

  1   287     -0.39305    1.28744
  1   288     -0.37089    1.18286
  1   289     -0.35461    1.10317
  1   290     -0.33170    0.98902


Fermi level: -0.33390

No gap

Forces in eV/Ang:
  0 Pd    0.00125   -0.01630   -0.03763
  1 Pd    0.00547    0.01401    0.01025
  2 Pd   -0.00423   -0.01277   -0.00242
  3 Au   -0.00837    0.00752    0.01334
  4 Pd   -0.00607    0.00320    0.01880
  5 Au    0.04823   -0.03791   -0.01175
  6 Pd    0.01105   -0.01394    0.02091
  7 Pd   -0.00003    0.00928   -0.00321
  8 Au   -0.01000    0.00690    0.00088
  9 Pd   -0.02356    0.01314    0.03152
 10 Pd   -0.01349    0.02178   -0.01751
 11 Pd   -0.00201   -0.01178   -0.03541
 12 Au    0.00368   -0.00290    0.01159
 13 Pd    0.00149    0.00241    0.00007
 14 Pd    0.03468   -0.02392    0.00136
 15 Pd   -0.01765   -0.01487   -0.00473
 16 Pd    0.00428    0.00209   -0.01084
 17 Pd    0.01118    0.01094   -0.02916
 18 Pd   -0.01653   -0.01331   -0.00549
 19 Pd    0.00047   -0.00449    0.00079
 20 Pd   -0.00591    0.00805    0.01780
 21 Au   -0.00921    0.01209    0.00522
 22 Pd   -0.02377   -0.00730   -0.02193
 23 Pd   -0.00160    0.00612   -0.00821
 24 Au   -0.00688    0.01767    0.03200
 25 Pd    0.01352    0.03196    0.04776
 26 Pd    0.00520   -0.00277    0.00517
 27 Au    0.03463    0.00050   -0.02453
 28 Pd   -0.00599    0.00236    0.00766
 29 Pd   -0.04550    0.02696   -0.00071
 30 Pd    0.02326   -0.00719   -0.05411
 31 Pd    0.00121   -0.00900    0.01695
 32 Pd    0.04009   -0.02532    0.01293
 33 Pd    0.02409   -0.02014   -0.04411
 34 Pd   -0.00653    0.00055    0.00578
 35 Au   -0.03466    0.01503    0.03165
 36 Pd   -0.01279   -0.00569   -0.01729
 37 Pd    0.00236    0.00336    0.00058
 38 Au   -0.01717    0.01144    0.03241

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.416030    0.011645   10.135763    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080372    2.194256   10.183009    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590074    4.080092   10.884542    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.802839    1.793307   10.739718    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.228644    3.659205   11.666038    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.489298    1.467870   11.504724    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949783    3.305767   12.539351    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146663    1.112285   12.566838    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692045    2.935683   13.350903    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892650    0.726317   13.358925    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382759    2.570394   14.159349    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598416    0.368366   14.170408    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.089904    2.188061   15.015620    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279383   -0.016596   14.995264    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805296    1.826491   15.836687    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586676    4.037509   15.831912    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510311    1.463452   16.596204    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295810    3.656359   16.588286    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224696    1.123621   17.507329    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981762    3.291099   17.531869    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920530    0.713389   18.263739    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678809    2.921432   18.383825    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549695    0.359109   19.029934    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394548    2.588973   19.006264    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.894470    4.369212    9.972049    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680944    6.592660   10.123375    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.335966    6.225794   10.892395    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.016988    5.820807   11.626331    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746235    5.514377   12.557022    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494071    5.150873   13.359331    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166139    4.773483   14.160285    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667867    6.570702   15.016175    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872036    4.406576   15.011016    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395399    6.224910   15.781697    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093686    5.851922   16.585641    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.776826    5.512263   17.609147    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.511974    5.122759   18.238058    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127973    4.750154   18.969320    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.847040    6.992670   19.074216    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:21:15  -112.507513  -2.81
iter:   2 07:22:14  -113.348313  -3.14  -2.82
iter:   3 07:23:14  -112.463968  -3.49  -2.25
iter:   4 07:24:13  -112.461078  -4.36  -3.28
iter:   5 07:25:13  -112.460272c -4.93  -3.32
iter:   6 07:26:14  -112.459117c -5.02  -3.43
iter:   7 07:27:12  -112.458980c -5.20  -3.57
iter:   8 07:28:11  -112.459393c -5.53  -3.75
iter:   9 07:29:14  -112.458792c -5.75  -3.81
iter:  10 07:30:14  -112.459091c -5.97  -3.83
iter:  11 07:31:14  -112.458875c -6.12  -4.00
iter:  12 07:32:14  -112.458916c -6.47  -4.16c
iter:  13 07:33:14  -112.458706c -6.65  -4.24c
iter:  14 07:34:16  -112.458720c -6.83  -4.40c
iter:  15 07:35:17  -112.458725c -7.05  -4.51c
iter:  16 07:36:17  -112.458639c -7.37  -4.53c
iter:  17 07:37:16  -112.458693c -7.60c -4.53c

Converged after 17 iterations.

Dipole moment: (0.724597, -1.000013, 0.080807) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -199.460248
Potential:      +35.470560
External:        +0.000000
XC:             +55.102542
Entropy (-ST):   -2.087858
Local:           -2.527618
--------------------------
Free energy:   -113.502622
Extrapolated:  -112.458693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44651    1.50360
  0   288     -0.41901    1.39407
  0   289     -0.41198    1.36397
  0   290     -0.36479    1.14450

  1   287     -0.39403    1.28368
  1   288     -0.37150    1.17716
  1   289     -0.35523    1.09739
  1   290     -0.33289    0.98598


Fermi level: -0.33569

No gap

Forces in eV/Ang:
  0 Pd    0.00403    0.00115   -0.03752
  1 Pd   -0.01106    0.00470   -0.00422
  2 Pd    0.01956   -0.00782   -0.00183
  3 Au    0.01690    0.00244    0.03053
  4 Pd    0.00702    0.01557    0.00864
  5 Au    0.01511   -0.00242    0.00411
  6 Pd   -0.00927   -0.00874    0.00962
  7 Pd    0.00974    0.00749   -0.02774
  8 Au    0.01416   -0.00411    0.01571
  9 Pd   -0.00396   -0.00818    0.02792
 10 Pd   -0.00248    0.01521    0.01347
 11 Pd    0.01108   -0.00755   -0.00383
 12 Au   -0.00963   -0.00009    0.00683
 13 Pd   -0.00507   -0.00034    0.00250
 14 Pd    0.00463   -0.03308   -0.00346
 15 Pd    0.01291    0.00182   -0.01204
 16 Pd    0.00711   -0.00429   -0.01936
 17 Pd   -0.00517    0.01301    0.00806
 18 Pd   -0.02991    0.00333   -0.00119
 19 Pd   -0.01681   -0.01273   -0.01670
 20 Pd   -0.01213   -0.00200   -0.00523
 21 Au   -0.00660   -0.00032   -0.00928
 22 Pd    0.00761   -0.00761   -0.01605
 23 Pd    0.00211   -0.00555   -0.00903
 24 Au    0.00494    0.01351    0.02006
 25 Pd   -0.01278    0.00918    0.01770
 26 Pd    0.00665   -0.01313    0.00712
 27 Au    0.01092   -0.00671   -0.00576
 28 Pd    0.00855    0.01038    0.02749
 29 Pd   -0.00982    0.00086   -0.00576
 30 Pd    0.00854    0.00580   -0.00590
 31 Pd   -0.00133    0.00163    0.01598
 32 Pd   -0.00561    0.00122   -0.00024
 33 Pd    0.00324   -0.01353   -0.01468
 34 Pd   -0.01228   -0.00649   -0.00223
 35 Au   -0.01424    0.01288    0.00347
 36 Pd   -0.00013    0.00363   -0.02686
 37 Pd   -0.00301    0.00381   -0.00169
 38 Au   -0.00809    0.01847    0.01940

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.180    21.180   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    108.659   108.659   1.3% ||
Hamiltonian:                                17.938     0.087   0.0% |
 Atomic:                                     4.341     3.124   0.0% |
  XC Correction:                             1.217     1.217   0.0% |
 Calculate atomic Hamiltonians:              7.946     7.946   0.1% |
 Communicate:                                0.233     0.233   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 5.256     5.256   0.1% |
LCAO initialization:                        67.955     0.512   0.0% |
 LCAO eigensolver:                           6.425     0.002   0.0% |
  Calculate projections:                     0.056     0.056   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.613     0.613   0.0% |
  Orbital Layouts:                           0.442     0.442   0.0% |
  Potential matrix:                          5.232     5.232   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              59.233    59.233   0.7% |
 Set positions (LCAO WFS):                   1.786     0.437   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.852     0.852   0.0% |
  ST tci:                                    0.382     0.382   0.0% |
  mktci:                                     0.112     0.112   0.0% |
PWDescriptor:                                0.487     0.487   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                8154.363   182.519   2.2% ||
 Davidson:                                7055.951  1504.120  17.9% |------|
  Apply H:                                 575.899   565.059   6.7% |--|
   HMM T:                                   10.840    10.840   0.1% |
  Subspace diag:                          1168.016     0.044   0.0% |
   calc_h_matrix:                          804.094   222.802   2.6% ||
    Apply H:                               581.292   569.736   6.8% |--|
     HMM T:                                 11.556    11.556   0.1% |
   diagonalize:                             20.477    20.477   0.2% |
   rotate_psi:                             343.401   343.401   4.1% |-|
  calc. matrices:                         2555.987  1394.750  16.6% |------|
   Apply H:                               1161.237  1139.446  13.5% |----|
    HMM T:                                  21.791    21.791   0.3% |
  diagonalize:                             576.556   576.556   6.9% |--|
  rotate_psi:                              675.373   675.373   8.0% |--|
 Density:                                  515.868     0.008   0.0% |
  Atomic density matrices:                   1.726     1.726   0.0% |
  Mix:                                     201.296   201.296   2.4% ||
  Multipole moments:                         0.158     0.158   0.0% |
  Pseudo density:                          312.680   312.672   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              371.723     1.782   0.0% |
  Atomic:                                   70.236    43.058   0.5% |
   XC Correction:                           27.178    27.178   0.3% |
  Calculate atomic Hamiltonians:           175.866   175.866   2.1% ||
  Communicate:                               5.630     5.630   0.1% |
  Poisson:                                   1.461     1.461   0.0% |
  XC 3D grid:                              116.748   116.748   1.4% ||
 Orthonormalize:                            28.303     0.003   0.0% |
  calc_s_matrix:                             4.867     4.867   0.1% |
  inverse-cholesky:                          0.393     0.393   0.0% |
  projections:                              15.488    15.488   0.2% |
  rotate_psi_s:                              7.553     7.553   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      41.321    41.321   0.5% |
-------------------------------------------------------------------
Total:                                              8411.940 100.0%

Memory usage: 961.11 MiB
Date: Mon Mar 27 07:37:33 2023
