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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 00:06:54 2023
Arch:   x86_64
Pid:    67579
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: 223.50 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd            PPd                
          Au             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Au      Pd     Au                   
        Au             Pd             Pd          
                PAu    Pd       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 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     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 Au     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 Au     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 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     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 Au     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 Pd     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 Pd     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 Au     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 Pd    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 Au     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 00:09:43  -177.637110
iter:   2 00:10:36  -166.396770  -1.29  -1.21
iter:   3 00:11:29  -161.012344  -1.60  -1.27
iter:   4 00:12:22  -207.627883  -0.69  -1.30
iter:   5 00:13:16  -153.416995  -0.87  -1.26
iter:   6 00:14:09  -142.962556  -1.74  -1.74
iter:   7 00:15:12  -140.132446  -2.29  -1.81
iter:   8 00:16:26  -140.014560  -1.86  -1.87
iter:   9 00:17:40  -137.776557  -2.57  -1.89
iter:  10 00:18:53  -137.671109  -2.69  -2.01
iter:  11 00:20:07  -137.541433c -2.88  -2.09
iter:  12 00:21:20  -137.834002c -2.97  -2.18
iter:  13 00:22:33  -137.488324c -3.12  -2.19
iter:  14 00:23:46  -137.240379  -3.00  -2.31
iter:  15 00:25:00  -137.236160c -3.52  -2.57
iter:  16 00:26:12  -137.222230c -4.03  -2.72
iter:  17 00:27:25  -137.195936c -3.97  -2.72
iter:  18 00:28:38  -137.196545c -3.94  -2.95
iter:  19 00:29:51  -137.218748c -4.24  -3.03
iter:  20 00:31:03  -137.185479c -4.62  -2.86
iter:  21 00:32:16  -137.184811c -5.09  -3.23
iter:  22 00:33:28  -137.184003c -5.20  -3.28
iter:  23 00:34:39  -137.183099c -5.24  -3.40
iter:  24 00:35:49  -137.182453c -5.49  -3.49
iter:  25 00:37:02  -137.182743c -5.60  -3.64
iter:  26 00:38:15  -137.182306c -6.00  -3.54
iter:  27 00:39:29  -137.181875c -6.23  -3.71
iter:  28 00:40:42  -137.181833c -5.83  -3.86
iter:  29 00:41:54  -137.181811c -6.35  -3.98
iter:  30 00:43:09  -137.181714c -6.42  -3.98
iter:  31 00:44:23  -137.181572c -6.59  -4.17c
iter:  32 00:45:38  -137.181805c -6.81  -4.12c
iter:  33 00:46:53  -137.181578c -7.07  -4.23c
iter:  34 00:48:07  -137.181591c -7.54c -4.45c

Converged after 34 iterations.

Dipole moment: (-158.135857, -0.965701, -0.063513) |e|*Ang

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

Kinetic:       -224.086312
Potential:      +23.153555
External:        +0.000000
XC:             +68.526789
Entropy (-ST):   -2.658646
Local:           -3.446301
--------------------------
Free energy:   -138.510913
Extrapolated:  -137.181591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36546    1.48675
  0   358     -0.34928    1.42261
  0   359     -0.33107    1.34509
  0   360     -0.30511    1.22604

  1   357     -0.30542    1.22755
  1   358     -0.29684    1.18649
  1   359     -0.27731    1.09081
  1   360     -0.26989    1.05389


Fermi level: -0.25910

No gap

Forces in eV/Ang:
  0 Pd    0.19676   -0.12626    0.36385
  1 Pd    0.02312   -0.12204    0.31324
  2 Pd   -0.04361    0.16613    0.06379
  3 Pd   -0.07145    0.17656   -0.25322
  4 Pd   -0.12599    0.18001   -0.29080
  5 Au    0.20989    0.29599   -0.85359
  6 Au   -0.13165    0.27272   -0.19648
  7 Pd   -0.15275   -0.08112   -0.10169
  8 Pd    0.21518    0.42253   -0.01183
  9 Au   -0.38633   -0.17578   -0.07275
 10 Pd    0.17926    0.21560    0.25515
 11 Au    0.39963   -0.17015    0.46052
 12 Pd   -0.42751   -0.04554   -0.04883
 13 Pd    0.13805   -0.01582   -0.04096
 14 Au    0.04177    0.12534    0.20027
 15 Pd    0.10865    0.20716   -0.04003
 16 Pd    0.36580    0.08416    0.12505
 17 Pd   -0.22207   -0.16645    0.01937
 18 Pd   -0.11070   -0.01657    0.19633
 19 Au   -0.04793   -0.12976    0.80894
 20 Pd   -0.06675   -0.05745    0.08011
 21 Pd    0.16158    0.17533    0.01521
 22 Au   -0.00657   -0.01351    0.05853
 23 Pd   -0.01740    0.13773   -0.42730
 24 Pd    0.13452   -0.01065    0.34628
 25 Pd    0.15983   -0.16060    0.37110
 26 Pd   -0.23384   -0.04029   -0.07571
 27 Pd   -0.01375    0.01025    0.17530
 28 Au   -0.09787   -0.37366   -0.97150
 29 Pd   -0.19245    0.04388   -0.28774
 30 Pd    0.24782   -0.20574   -0.05984
 31 Pd    0.09089   -0.00496   -0.05904
 32 Pd   -0.10296   -0.17607    0.02236
 33 Pd    0.05328   -0.03351    0.03237
 34 Pd   -0.05851   -0.28090    0.14056
 35 Pd   -0.17327    0.01991   -0.00431
 36 Pd    0.07221   -0.15882   -0.04033
 37 Pd    0.16664    0.24578   -0.22446
 38 Pd   -0.28379   -0.01692   -0.27057
 39 Pd   -0.22777    0.02791   -0.09033
 40 Au    0.16514    0.01266   -0.09621
 41 Pd    0.14772   -0.24369    0.12860
 42 Pd    0.33593    0.05801    0.27322
 43 Pd    0.03363   -0.11444    0.14069
 44 Pd   -0.07850   -0.14427   -0.11094
 45 Au   -0.24425    0.19038    0.49388
 46 Pd   -0.19654   -0.06586   -0.22189
 47 Pd    0.06780    0.08185   -0.24166

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300561   -0.012626   10.036385    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078384    2.186441   10.031324    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583746    4.047462   10.825765    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785776    1.849860   10.794065    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268287    3.682409   11.609693    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.506689    1.495363   11.553414    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.960500    3.325240   12.438512    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163204    1.091210   12.447991    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712031    2.973779   13.276364    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.856694    0.715304   13.270271    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401219    2.586646   14.122448    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.628070    0.349425   14.142985    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.033321    2.194091   14.911437    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294691   -0.001582   14.912224    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.797097    1.844738   15.755733    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598972    4.051565   15.731703    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522280    1.474179   16.567598    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.258679    3.647763   16.557030    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167409    1.097666   17.394113    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.968872    3.284991   17.455373    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888652    0.727137   18.201877    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706672    2.949059   18.195388    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587449    0.365089   19.019106    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381553    2.578859   18.970523    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884711    4.396225   10.034628    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682427    6.579875   10.037110    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155095    8.424110   10.811816    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381918    6.230520   10.836917    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.861471    8.024332   11.541623    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056827    5.867441   11.609999    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.588820    7.674683   12.452176    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777940    5.496117   12.452255    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270590    7.311210   13.279782    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491027    5.126821   13.280784    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967814    6.934286   14.110989    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161152    4.765722   14.096502    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673665    6.580053   14.912287    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.887922    4.421868   14.893874    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.354914    6.227802   15.708649    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155702    8.430931   15.726673    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.092586    5.864319   16.545472    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886030    8.037329   16.567953    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.802444    5.502414   17.401801    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567400    7.683814   17.388549    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477850    5.115745   18.182772    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256461    7.347854   18.243254    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.158825    4.757145   18.991064    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.980445    6.970561   18.989087    ( 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 00:49:55  -145.974571  -1.28
iter:   2 00:51:08  -167.430373  -1.34  -1.81
iter:   3 00:52:24  -141.193625  -1.74  -1.55
iter:   4 00:53:42  -138.261762  -2.40  -2.02
iter:   5 00:54:59  -137.878156  -2.92  -2.36
iter:   6 00:56:15  -137.687356  -2.86  -2.48
iter:   7 00:57:24  -137.714189c -3.53  -2.65
iter:   8 00:58:37  -137.651911c -3.78  -2.59
iter:   9 00:59:53  -137.624096c -3.89  -2.74
iter:  10 01:01:07  -137.616718c -4.38  -2.88
iter:  11 01:02:22  -137.612809c -4.67  -2.96
iter:  12 01:03:33  -137.607556c -4.64  -3.03
iter:  13 01:04:44  -137.609739c -4.78  -3.13
iter:  14 01:05:53  -137.609238c -4.80  -3.18
iter:  15 01:07:02  -137.604670c -5.20  -3.16
iter:  16 01:08:12  -137.605554c -5.29  -3.36
iter:  17 01:09:23  -137.604510c -5.46  -3.31
iter:  18 01:10:32  -137.603822c -5.48  -3.47
iter:  19 01:11:33  -137.604063c -5.61  -3.54
iter:  20 01:12:35  -137.603518c -5.96  -3.63
iter:  21 01:13:35  -137.603390c -5.99  -3.68
iter:  22 01:14:36  -137.603120c -5.93  -3.80
iter:  23 01:15:38  -137.603574c -6.01  -3.84
iter:  24 01:16:40  -137.603138c -6.40  -3.92
iter:  25 01:17:44  -137.603262c -6.85  -4.08c
iter:  26 01:18:45  -137.603155c -6.99  -4.07c
iter:  27 01:19:47  -137.603197c -7.05  -4.11c
iter:  28 01:20:49  -137.603130c -6.92  -4.23c
iter:  29 01:21:51  -137.603311c -7.10  -4.34c
iter:  30 01:22:52  -137.603160c -7.42c -4.35c

Converged after 30 iterations.

Dipole moment: (-154.425082, -1.760786, -0.062371) |e|*Ang

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

Kinetic:       -234.523084
Potential:      +32.058604
External:        +0.000000
XC:             +69.603398
Entropy (-ST):   -2.653496
Local:           -3.415329
--------------------------
Free energy:   -138.929908
Extrapolated:  -137.603160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37304    1.48208
  0   358     -0.35239    1.39902
  0   359     -0.33654    1.33034
  0   360     -0.30910    1.20313

  1   357     -0.31239    1.21887
  1   358     -0.30052    1.16168
  1   359     -0.28390    1.07986
  1   360     -0.27794    1.05018


Fermi level: -0.26790

No gap

Forces in eV/Ang:
  0 Pd    0.12564   -0.14916    0.11645
  1 Pd   -0.00817   -0.08279    0.15054
  2 Pd    0.01306    0.09964   -0.00789
  3 Pd    0.00812    0.00011   -0.00697
  4 Pd   -0.07243    0.11597   -0.16587
  5 Au   -0.12531    0.01104   -0.28172
  6 Au   -0.08340    0.02832    0.13150
  7 Pd   -0.15837    0.05893    0.04645
  8 Pd    0.10258   -0.12492   -0.00467
  9 Au    0.21742   -0.01709   -0.06367
 10 Pd   -0.04494    0.01902   -0.10786
 11 Au   -0.02674    0.00827   -0.26972
 12 Pd   -0.01202    0.10657    0.06638
 13 Pd    0.07431   -0.04389    0.00196
 14 Au   -0.05176    0.06716   -0.03174
 15 Pd   -0.00231    0.02664   -0.01085
 16 Pd    0.07586   -0.04345    0.07155
 17 Pd    0.08237    0.08444   -0.02387
 18 Pd    0.01688   -0.05454    0.15619
 19 Au    0.00955   -0.01240    0.35311
 20 Pd   -0.01587   -0.06439    0.03166
 21 Pd    0.06665    0.04940    0.02015
 22 Au    0.00405    0.04407    0.01531
 23 Pd   -0.01296    0.06530   -0.14420
 24 Pd    0.09239    0.04693    0.11795
 25 Pd    0.19762   -0.13720    0.10519
 26 Pd   -0.07409   -0.04096   -0.05183
 27 Pd    0.02627   -0.04349    0.05292
 28 Au   -0.05756    0.11754   -0.30715
 29 Pd   -0.13354    0.05848   -0.17093
 30 Pd   -0.09017    0.04295    0.06569
 31 Pd   -0.00850    0.11896    0.03914
 32 Pd   -0.00796   -0.11692    0.00363
 33 Pd    0.04230   -0.03588   -0.03295
 34 Pd    0.02758    0.06169   -0.16947
 35 Pd   -0.05207   -0.00507   -0.00211
 36 Pd    0.03042   -0.05806   -0.03691
 37 Pd    0.00434   -0.07024    0.06636
 38 Pd    0.00943    0.03807    0.04687
 39 Pd   -0.07961   -0.03065    0.08948
 40 Au   -0.08299   -0.10509    0.05555
 41 Pd    0.07378   -0.03303    0.04671
 42 Pd    0.12492   -0.04972    0.16304
 43 Pd    0.04623   -0.05527    0.09696
 44 Pd    0.01705    0.02339   -0.05011
 45 Au   -0.10892    0.01149    0.19550
 46 Pd   -0.17502    0.05579   -0.16103
 47 Pd   -0.00597    0.01523   -0.13984

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320381   -0.033807   10.058725    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077881    2.173546   10.056767    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584404    4.063401   10.826187    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785215    1.853737   10.787663    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256585    3.700669   11.582848    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.495809    1.503203   11.499947    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947321    3.334705   12.450450    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140306    1.096712   12.451501    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729407    2.967601   13.275529    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.875087    0.709347   13.260817    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399592    2.593712   14.114713    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.633514    0.346723   14.119759    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.022482    2.206254   14.918564    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306887   -0.007347   14.911569    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791619    1.855774   15.756197    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601065    4.059387   15.729488    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.539652    1.470655   16.579169    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.263990    3.654548   16.554506    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167071    1.090568   17.417695    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969003    3.280620   17.516677    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885232    0.717929   18.207539    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718438    2.958997   18.198208    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587806    0.370235   19.022277    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379571    2.589937   18.943366    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.899063    4.401786   10.056771    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.710326    6.559420   10.058221    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.140829    8.418171   10.803759    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384861    6.225374   10.847288    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.852221    8.030669   11.482437    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.036127    5.875623   11.582596    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.583109    7.675485   12.458977    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778880    5.510697   12.455797    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.267355    7.292920   13.280720    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497416    5.121658   13.277424    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969940    6.935756   14.093139    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.150931    4.765531   14.096147    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679001    6.569407   14.906847    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892104    4.418574   14.897157    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.349868    6.232133   15.708515    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.140887    8.427757   15.735745    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.085953    5.851620   16.550226    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898373    8.027918   16.576535    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.825220    5.497544   17.427913    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573845    7.674485   17.403600    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478237    5.115476   18.174156    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.237667    7.353439   18.278203    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.132913    4.762593   18.966324    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.981192    6.974233   18.966531    ( 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 01:24:25  -140.732398  -1.79
iter:   2 01:25:27  -146.902382  -1.81  -2.03
iter:   3 01:26:29  -140.399251  -2.11  -1.84
iter:   4 01:27:30  -137.958217  -2.94  -2.10
iter:   5 01:28:33  -137.843911  -3.18  -2.62
iter:   6 01:29:35  -137.764539c -4.03  -2.63
iter:   7 01:30:37  -137.745680c -4.21  -2.84
iter:   8 01:31:40  -137.735888c -4.03  -2.97
iter:   9 01:32:44  -137.735426c -4.47  -3.12
iter:  10 01:33:48  -137.739268c -4.87  -3.19
iter:  11 01:34:51  -137.731536c -5.16  -3.18
iter:  12 01:35:55  -137.731325c -5.01  -3.36
iter:  13 01:36:59  -137.730937c -5.21  -3.51
iter:  14 01:38:02  -137.730433c -5.71  -3.56
iter:  15 01:39:06  -137.730379c -6.04  -3.71
iter:  16 01:40:11  -137.731729c -5.66  -3.73
iter:  17 01:41:14  -137.730185c -5.98  -3.67
iter:  18 01:42:18  -137.729993c -6.12  -3.81
iter:  19 01:43:23  -137.729993c -6.57  -4.09c
iter:  20 01:44:27  -137.729953c -6.66  -4.14c
iter:  21 01:45:31  -137.729946c -6.93  -4.25c
iter:  22 01:46:35  -137.730138c -6.74  -4.30c
iter:  23 01:47:39  -137.729926c -7.27  -4.22c
iter:  24 01:48:37  -137.729981c -7.49c -4.41c

Converged after 24 iterations.

Dipole moment: (-153.175771, -0.766899, -0.059981) |e|*Ang

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

Kinetic:       -236.268114
Potential:      +33.345135
External:        +0.000000
XC:             +69.955484
Entropy (-ST):   -2.643683
Local:           -3.440645
--------------------------
Free energy:   -139.051822
Extrapolated:  -137.729981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38048    1.47509
  0   358     -0.35725    1.38038
  0   359     -0.34109    1.30921
  0   360     -0.31561    1.18993

  1   357     -0.32097    1.21563
  1   358     -0.30576    1.14206
  1   359     -0.28999    1.06410
  1   360     -0.28289    1.02868


Fermi level: -0.27715

No gap

Forces in eV/Ang:
  0 Pd    0.02948   -0.11921   -0.00167
  1 Pd    0.00109   -0.03007    0.08467
  2 Pd    0.01130   -0.01815   -0.01291
  3 Pd   -0.04018    0.02472    0.01483
  4 Pd   -0.01611   -0.00352   -0.10506
  5 Au   -0.06329   -0.02303   -0.16264
  6 Au   -0.00765   -0.01502    0.12363
  7 Pd   -0.02509    0.06037    0.13101
  8 Pd   -0.01144   -0.10211   -0.04250
  9 Au    0.02737    0.02192   -0.01914
 10 Pd   -0.06228   -0.07041   -0.11009
 11 Au   -0.02849    0.03106   -0.12018
 12 Pd    0.09672    0.02126    0.08653
 13 Pd   -0.04400    0.01745    0.02491
 14 Au   -0.02019   -0.04892    0.00786
 15 Pd    0.00720   -0.06978   -0.01308
 16 Pd   -0.05488   -0.09197   -0.13287
 17 Pd    0.07656    0.02015   -0.10921
 18 Pd    0.04907   -0.01166    0.08813
 19 Au    0.06472   -0.01972    0.17014
 20 Pd    0.02587   -0.02450   -0.00951
 21 Pd   -0.00646   -0.04189   -0.00286
 22 Au    0.00075    0.04601    0.01557
 23 Pd    0.00511    0.03604    0.01947
 24 Pd    0.03090    0.02284    0.06556
 25 Pd    0.13630   -0.03573   -0.02632
 26 Pd    0.01439   -0.00021    0.01662
 27 Pd    0.02040   -0.02124   -0.02481
 28 Au   -0.01826    0.07084   -0.19415
 29 Pd   -0.00105    0.01819   -0.09600
 30 Pd   -0.10025    0.08027    0.06452
 31 Pd   -0.07996    0.04343    0.08697
 32 Pd    0.04652    0.05562    0.00193
 33 Pd   -0.01956   -0.01354   -0.01046
 34 Pd    0.00991    0.04493   -0.08180
 35 Pd    0.02597    0.02293   -0.01840
 36 Pd   -0.02621    0.03785    0.02548
 37 Pd   -0.04848   -0.03833    0.12366
 38 Pd    0.06132    0.02974    0.10137
 39 Pd    0.06018   -0.01889    0.05424
 40 Au    0.02488   -0.00117   -0.06034
 41 Pd    0.03736    0.03362   -0.13544
 42 Pd   -0.03255   -0.03858    0.06084
 43 Pd   -0.00021   -0.00202    0.04301
 44 Pd    0.02722    0.06211   -0.00405
 45 Au   -0.01384   -0.00926    0.11062
 46 Pd   -0.12713    0.08196    0.00768
 47 Pd   -0.03465   -0.01838   -0.05174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.335163   -0.061681   10.071959    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078138    2.162374   10.083528    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585805    4.069116   10.825227    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778066    1.861219   10.784135    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247928    3.709675   11.552761    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484665    1.506617   11.443527    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.939273    3.339670   12.471226    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.125517    1.106914   12.471237    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.737320    2.955200   13.268680    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.881597    0.708038   13.253273    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391887    2.588701   14.098379    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.636472    0.348148   14.098363    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.027252    2.213694   14.933741    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306888   -0.007223   14.914523    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786947    1.854416   15.760097    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604351    4.054663   15.726141    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.542963    1.456542   16.565440    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274756    3.658152   16.537385    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172886    1.085792   17.442753    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.978145    3.274286   17.576768    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886904    0.709873   18.209378    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724191    2.958888   18.199093    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587976    0.379001   19.026611    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379330    2.601483   18.930084    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911098    4.407282   10.079775    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.743855    6.543907   10.067363    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.134355    8.415270   10.802090    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388913    6.220279   10.849912    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.844572    8.039065   11.417530    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025310    5.882153   11.553683    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.568960    7.685223   12.470588    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768425    5.522933   12.469486    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271735    7.291759   13.281666    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497697    5.117154   13.274932    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971527    6.939513   14.075574    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148567    4.769143   14.093194    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678109    6.568838   14.907994    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.888612    4.414636   14.914145    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.353457    6.238095   15.720222    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.141134    8.424019   15.746330    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.089138    5.846561   16.541854    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910744    8.026129   16.561280    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.833646    5.490563   17.450861    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576799    7.669028   17.417805    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481474    5.122847   18.168721    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.225034    7.356682   18.314916    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.101083    4.776203   18.954838    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.977155    6.973974   18.946759    ( 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 01:49:55  -138.657139  -2.02
iter:   2 01:50:48  -141.048539  -2.28  -2.28
iter:   3 01:51:41  -138.997733  -2.56  -2.06
iter:   4 01:52:34  -137.843998  -3.28  -2.25
iter:   5 01:53:38  -137.826745  -3.75  -2.88
iter:   6 01:54:53  -137.806167c -4.28  -2.89
iter:   7 01:56:08  -137.801506c -4.41  -3.08
iter:   8 01:57:23  -137.798861c -4.44  -3.18
iter:   9 01:58:38  -137.797853c -4.94  -3.35
iter:  10 01:59:52  -137.798786c -5.05  -3.45
iter:  11 02:01:05  -137.797799c -5.28  -3.49
iter:  12 02:02:19  -137.796851c -5.38  -3.51
iter:  13 02:03:41  -137.796682c -5.87  -3.79
iter:  14 02:04:52  -137.796580c -5.93  -3.88
iter:  15 02:06:05  -137.796486c -6.09  -3.99
iter:  16 02:07:18  -137.796520c -6.38  -4.07c
iter:  17 02:08:32  -137.796454c -6.56  -4.10c
iter:  18 02:09:46  -137.796463c -6.72  -4.20c
iter:  19 02:11:00  -137.796361c -6.98  -4.29c
iter:  20 02:12:16  -137.796436c -7.06  -4.18c
iter:  21 02:13:32  -137.796377c -7.29  -4.41c
iter:  22 02:14:49  -137.796413c -7.34  -4.56c
iter:  23 02:16:07  -137.796395c -7.48c -4.71c

Converged after 23 iterations.

Dipole moment: (-152.315308, 0.555728, -0.058766) |e|*Ang

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

Kinetic:       -238.483573
Potential:      +35.039349
External:        +0.000000
XC:             +70.398478
Entropy (-ST):   -2.630064
Local:           -3.435617
--------------------------
Free energy:   -139.111427
Extrapolated:  -137.796395

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38858    1.46723
  0   358     -0.36297    1.36141
  0   359     -0.34745    1.29212
  0   360     -0.32482    1.18554

  1   357     -0.33097    1.21508
  1   358     -0.31281    1.12699
  1   359     -0.29566    1.04192
  1   360     -0.28632    0.99526


Fermi level: -0.28727

No gap

Forces in eV/Ang:
  0 Pd   -0.03255   -0.01908   -0.01744
  1 Pd   -0.01002    0.00366    0.03570
  2 Pd   -0.01596   -0.07915    0.00620
  3 Pd   -0.05613    0.02746    0.01371
  4 Pd    0.04448   -0.09094    0.00864
  5 Au    0.03667   -0.06291   -0.05386
  6 Au    0.01600    0.00325    0.05646
  7 Pd    0.01184    0.01348    0.05864
  8 Pd   -0.10083   -0.01636   -0.02047
  9 Au   -0.03188    0.02308    0.02292
 10 Pd    0.01032   -0.03714   -0.07072
 11 Au   -0.08496    0.02179   -0.09658
 12 Pd    0.06889   -0.04833    0.09400
 13 Pd   -0.01654    0.02508    0.06301
 14 Au    0.00431   -0.05762   -0.00876
 15 Pd   -0.00175   -0.06701   -0.01670
 16 Pd   -0.03586   -0.02061   -0.07302
 17 Pd    0.02539   -0.06513   -0.05000
 18 Pd    0.01928    0.02563   -0.00408
 19 Au   -0.01124    0.04252    0.03883
 20 Pd    0.05326   -0.03339   -0.00271
 21 Pd    0.00569   -0.07320   -0.01510
 22 Au   -0.00182    0.00982   -0.04576
 23 Pd   -0.00424   -0.00842    0.00777
 24 Pd   -0.01982    0.01148    0.02845
 25 Pd    0.01017    0.03750   -0.04527
 26 Pd    0.05440    0.03473    0.04765
 27 Pd    0.01491    0.00565   -0.01299
 28 Au    0.03653   -0.00632   -0.06624
 29 Pd    0.09155   -0.02563    0.00913
 30 Pd   -0.02739    0.03164    0.00222
 31 Pd   -0.04845   -0.00601    0.04601
 32 Pd   -0.00547    0.10055    0.02502
 33 Pd   -0.04159    0.04175    0.03341
 34 Pd   -0.00075    0.03768   -0.03430
 35 Pd    0.01191    0.02050   -0.05504
 36 Pd   -0.01692    0.02117    0.06753
 37 Pd    0.00358   -0.01787    0.09640
 38 Pd    0.04897    0.01600    0.03388
 39 Pd    0.07094   -0.00549    0.01563
 40 Au    0.05235    0.02938   -0.01416
 41 Pd   -0.00455    0.02266   -0.08724
 42 Pd   -0.09062   -0.00556   -0.03545
 43 Pd   -0.04197    0.05147    0.00460
 44 Pd   -0.02713    0.01269    0.00116
 45 Au    0.05389    0.03740    0.02012
 46 Pd    0.00514    0.04831    0.03893
 47 Pd   -0.02348   -0.01023   -0.01712

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336394   -0.071462   10.075223    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076905    2.159191   10.095845    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584150    4.062659   10.825924    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769952    1.866408   10.784212    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250284    3.702636   11.545131    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485984    1.500749   11.420071    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.938054    3.342318   12.482961    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121372    1.110902   12.481987    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728802    2.950623   13.264957    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.881018    0.709723   13.253520    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391787    2.584455   14.086231    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.627584    0.350564   14.080276    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.034686    2.210629   14.948584    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306608   -0.004938   14.922563    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786001    1.848747   15.759848    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605020    4.046921   15.723240    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.541706    1.451322   16.555965    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280174    3.651617   16.528193    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176063    1.087169   17.449624    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.978243    3.277768   17.600019    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893158    0.703220   18.210161    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.727507    2.951406   18.197788    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587826    0.382304   19.022204    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378496    2.603910   18.924943    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.912656    4.410317   10.090175    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.754395    6.543097   10.066414    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.137860    8.418202   10.806488    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391775    6.219452   10.850265    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.846471    8.040281   11.390346    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031792    5.881222   11.546229    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562712    7.690635   12.473622    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761014    5.526151   12.477750    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271276    7.301237   13.285007    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493573    5.120792   13.278165    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971945    6.944738   14.066224    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148146    4.772211   14.085960    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676669    6.569786   14.915644    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.889151    4.411528   14.928944    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359146    6.241585   15.726060    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.147672    8.422333   15.751119    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.095234    5.847610   16.539357    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913954    8.027176   16.549422    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.827259    5.488133   17.453959    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573058    7.673081   17.422788    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478698    5.125461   18.166749    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.226860    7.362636   18.328343    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.092930    4.784989   18.954236    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973784    6.973234   18.938272    ( 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 02:18:03  -137.991981  -2.59
iter:   2 02:19:19  -137.907770  -3.13  -2.65
iter:   3 02:20:34  -137.883962c -3.76  -2.82
iter:   4 02:21:49  -137.858623c -4.13  -2.82
iter:   5 02:23:05  -137.823215c -4.64  -2.88
iter:   6 02:24:20  -137.821280c -4.74  -3.28
iter:   7 02:25:33  -137.820495c -4.99  -3.40
iter:   8 02:26:47  -137.820191c -5.16  -3.53
iter:   9 02:28:01  -137.820208c -5.65  -3.68
iter:  10 02:29:15  -137.820516c -5.57  -3.74
iter:  11 02:30:30  -137.820752c -5.83  -3.61
iter:  12 02:31:42  -137.819758c -6.00  -3.71
iter:  13 02:32:55  -137.819707c -6.43  -3.98
iter:  14 02:34:00  -137.819643c -6.55  -4.06c
iter:  15 02:35:05  -137.819637c -6.59  -4.19c
iter:  16 02:36:08  -137.819525c -6.87  -4.33c
iter:  17 02:37:13  -137.819658c -7.03  -4.29c
iter:  18 02:38:18  -137.819545c -7.26  -4.35c
iter:  19 02:39:22  -137.819550c -7.45c -4.53c

Converged after 19 iterations.

Dipole moment: (-152.165121, 0.934695, -0.057830) |e|*Ang

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

Kinetic:       -239.275139
Potential:      +35.651167
External:        +0.000000
XC:             +70.544198
Entropy (-ST):   -2.625736
Local:           -3.426910
--------------------------
Free energy:   -139.132418
Extrapolated:  -137.819550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39341    1.46506
  0   358     -0.36685    1.35483
  0   359     -0.35223    1.28934
  0   360     -0.33152    1.19188

  1   357     -0.33577    1.21229
  1   358     -0.31796    1.12586
  1   359     -0.29975    1.03544
  1   360     -0.28912    0.98230


Fermi level: -0.29266

No gap

Forces in eV/Ang:
  0 Pd    0.00368    0.00035   -0.03790
  1 Pd   -0.01456    0.00685    0.00244
  2 Pd   -0.00545   -0.03694    0.02257
  3 Pd   -0.02912    0.01142    0.00339
  4 Pd    0.01493   -0.04297    0.02399
  5 Au    0.01374   -0.03230   -0.01827
  6 Au    0.00716   -0.00829    0.04105
  7 Pd    0.02615   -0.01867    0.02841
  8 Pd   -0.04713    0.02240   -0.02294
  9 Au   -0.05042    0.01262   -0.00006
 10 Pd   -0.00249   -0.00506   -0.04659
 11 Au   -0.01811    0.01063   -0.05427
 12 Pd    0.03841   -0.02809    0.06074
 13 Pd   -0.03569    0.01064    0.04243
 14 Au    0.00699   -0.01788    0.02237
 15 Pd    0.01777   -0.03367   -0.00990
 16 Pd   -0.01966    0.00150   -0.07024
 17 Pd   -0.00174   -0.01853   -0.01277
 18 Pd    0.01218    0.02408    0.00646
 19 Au   -0.00292    0.00548    0.01109
 20 Pd    0.02999    0.01493    0.00097
 21 Pd   -0.00683   -0.03051   -0.02353
 22 Au    0.00582   -0.01902   -0.02902
 23 Pd    0.00722   -0.00356    0.00013
 24 Pd   -0.02037    0.00774   -0.00320
 25 Pd   -0.00447    0.00361   -0.04050
 26 Pd    0.02328    0.01749    0.03269
 27 Pd    0.02861   -0.01959    0.03133
 28 Au    0.02910   -0.01082   -0.03161
 29 Pd    0.04200   -0.00726    0.02404
 30 Pd    0.00686   -0.01320    0.00143
 31 Pd    0.01129    0.00088    0.02353
 32 Pd   -0.02428    0.05142    0.00728
 33 Pd   -0.02627    0.03061    0.01119
 34 Pd   -0.01179    0.00378   -0.01904
 35 Pd   -0.00890    0.02591   -0.02513
 36 Pd    0.00613    0.02076    0.04359
 37 Pd    0.00503   -0.00854    0.05907
 38 Pd    0.02617   -0.00604    0.03334
 39 Pd    0.03524   -0.01614    0.01721
 40 Au   -0.01082    0.00813   -0.02402
 41 Pd    0.00126    0.01916   -0.05896
 42 Pd   -0.03743   -0.00760   -0.02041
 43 Pd   -0.00853    0.02204    0.00967
 44 Pd   -0.02943    0.00535   -0.02354
 45 Au    0.00557    0.02762   -0.01890
 46 Pd    0.00793    0.02521    0.03144
 47 Pd    0.00682   -0.00638    0.01828

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340121   -0.078666   10.072457    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073879    2.157397   10.104629    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582784    4.055576   10.830030    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.761445    1.871014   10.784199    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252194    3.694714   11.542285    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.486973    1.493712   11.400338    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.937223    3.342830   12.497001    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121465    1.110351   12.492577    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719438    2.951152   13.259080    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.874405    0.712037   13.252293    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390519    2.582165   14.071711    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.621596    0.353271   14.060377    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043739    2.206253   14.966263    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301292   -0.002750   14.933045    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786033    1.844376   15.763810    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608687    4.038472   15.720065    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.539346    1.448345   16.540307    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283213    3.646984   16.521218    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179784    1.090912   17.456926    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.978438    3.279263   17.619412    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900511    0.702061   18.211190    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728856    2.944128   18.193522    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588832    0.381266   19.016085    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379267    2.605853   18.920065    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911687    4.413648   10.096705    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.762120    6.540659   10.061267    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.141638    8.421613   10.812998    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398344    6.214929   10.856825    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.850948    8.040249   11.365929    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.039010    5.880765   11.543484    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559976    7.691194   12.476417    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759585    5.529617   12.486144    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.266967    7.312046   13.287624    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488054    5.126699   13.280796    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970387    6.947889   14.056610    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.145494    4.778050   14.078723    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677576    6.572865   14.925636    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.890240    4.408170   14.946223    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365768    6.242611   15.734965    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155039    8.418352   15.757455    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.095078    5.847916   16.534196    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.917183    8.030101   16.534484    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.820791    5.484973   17.455239    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570964    7.677269   17.428499    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472877    5.127924   18.160874    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.226129    7.370194   18.335217    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.086996    4.794037   18.956650    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973485    6.972107   18.935168    ( 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 02:40:57  -137.897080  -2.60
iter:   2 02:42:00  -138.077577  -3.30  -2.81
iter:   3 02:43:03  -137.968543c -3.59  -2.56
iter:   4 02:44:07  -137.831563c -4.26  -2.65
iter:   5 02:45:12  -137.829767c -4.71  -3.27
iter:   6 02:46:16  -137.828838c -4.76  -3.35
iter:   7 02:47:21  -137.828691c -5.04  -3.52
iter:   8 02:48:24  -137.828583c -5.39  -3.64
iter:   9 02:49:28  -137.828708c -5.53  -3.73
iter:  10 02:50:33  -137.829452c -5.74  -3.66
iter:  11 02:51:36  -137.828148c -5.90  -3.67
iter:  12 02:52:41  -137.828155c -6.21  -3.97
iter:  13 02:53:45  -137.828080c -6.45  -4.08c
iter:  14 02:54:49  -137.828090c -6.66  -4.17c
iter:  15 02:55:54  -137.827970c -6.77  -4.23c
iter:  16 02:56:58  -137.828134c -6.95  -4.26c
iter:  17 02:58:02  -137.827968c -7.16  -4.26c
iter:  18 02:59:07  -137.827977c -7.25  -4.48c
iter:  19 03:00:10  -137.827965c -7.44c -4.57c

Converged after 19 iterations.

Dipole moment: (-151.607561, 1.297602, -0.057270) |e|*Ang

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

Kinetic:       -239.611589
Potential:      +35.902256
External:        +0.000000
XC:             +70.622207
Entropy (-ST):   -2.622312
Local:           -3.429683
--------------------------
Free energy:   -139.139121
Extrapolated:  -137.827965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39553    1.46185
  0   358     -0.36946    1.35340
  0   359     -0.35502    1.28868
  0   360     -0.33641    1.20126

  1   357     -0.33828    1.21025
  1   358     -0.32101    1.12641
  1   359     -0.30174    1.03071
  1   360     -0.28974    0.97070


Fermi level: -0.29560

No gap

Forces in eV/Ang:
  0 Pd    0.02362    0.00286   -0.01249
  1 Pd   -0.01450    0.01318   -0.00732
  2 Pd    0.00074    0.00971    0.01403
  3 Pd    0.00717   -0.00970   -0.00042
  4 Pd   -0.00229   -0.00867    0.03622
  5 Au    0.00723   -0.01337    0.00753
  6 Au   -0.00415    0.01089    0.00117
  7 Pd    0.00046   -0.03044   -0.01689
  8 Pd   -0.00560    0.02384    0.01302
  9 Au   -0.00284    0.00323    0.02545
 10 Pd    0.00791    0.02375   -0.00637
 11 Au   -0.00767    0.00619   -0.02357
 12 Pd   -0.02313   -0.00547    0.00322
 13 Pd   -0.00374   -0.00243    0.00976
 14 Au    0.01731   -0.00399   -0.02143
 15 Pd    0.01346    0.01026   -0.01963
 16 Pd    0.00625    0.02355   -0.00880
 17 Pd   -0.01800    0.00671    0.01718
 18 Pd   -0.00810    0.01453    0.00512
 19 Au   -0.01742    0.01074   -0.00419
 20 Pd    0.00647    0.01754    0.01403
 21 Pd    0.00731    0.00567   -0.00816
 22 Au    0.01773   -0.02121   -0.02891
 23 Pd   -0.00216   -0.00382   -0.02120
 24 Pd   -0.01577    0.00055    0.00059
 25 Pd    0.00181   -0.02494   -0.00928
 26 Pd   -0.00029   -0.01138    0.00167
 27 Pd    0.00707   -0.01294    0.03104
 28 Au    0.01126   -0.00824    0.00445
 29 Pd    0.00927    0.00257    0.03705
 30 Pd    0.03180   -0.02312   -0.03092
 31 Pd    0.02732   -0.00571   -0.00850
 32 Pd   -0.02660   -0.00289    0.02361
 33 Pd   -0.00197    0.00389    0.01611
 34 Pd   -0.00645   -0.01308    0.00757
 35 Pd   -0.01553    0.00017    0.00738
 36 Pd    0.01201    0.00237    0.01125
 37 Pd    0.00670    0.01607   -0.00513
 38 Pd   -0.01675   -0.00809   -0.00685
 39 Pd   -0.00749    0.00077   -0.00601
 40 Au   -0.01161   -0.00137    0.01751
 41 Pd   -0.01322   -0.01144    0.00239
 42 Pd   -0.00757    0.00628   -0.01333
 43 Pd    0.00187    0.00387    0.00906
 44 Pd   -0.00776   -0.01285   -0.01292
 45 Au    0.00078    0.00645   -0.02430
 46 Pd    0.00528    0.00918   -0.00300
 47 Pd    0.01296   -0.00109   -0.00279

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342036   -0.078133   10.070119    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072206    2.159066   10.103521    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582770    4.055494   10.831673    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.761660    1.870109   10.784516    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252530    3.692639   11.546753    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.487959    1.491446   11.401929    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.937220    3.343507   12.497841    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.122282    1.107128   12.491525    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717574    2.953499   13.260038    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.873416    0.712809   13.255105    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391178    2.584071   14.070145    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.619963    0.354269   14.056992    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042611    2.205075   14.967612    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300129   -0.002676   14.934795    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.787912    1.843286   15.761756    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610151    4.038577   15.717965    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.539081    1.450591   16.537985    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281591    3.647249   16.522570    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179293    1.092853   17.457095    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976694    3.280683   17.617941    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901809    0.704051   18.212462    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.729243    2.943800   18.192317    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590681    0.378905   19.012605    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379167    2.605172   18.918658    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.909514    4.413775   10.096314    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.761871    6.538696   10.059123    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.142442    8.420904   10.813894    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399426    6.213465   10.859991    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.852734    8.039477   11.367149    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041177    5.880717   11.548052    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.563012    7.688999   12.473316    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762174    5.528853   12.485774    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264136    7.313129   13.290144    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487261    5.127679   13.282682    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969609    6.946939   14.057143    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.144150    4.778450   14.078981    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678654    6.573713   14.927636    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.890776    4.409487   14.946921    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364862    6.241747   15.735043    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155354    8.418234   15.757072    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.093963    5.848151   16.535571    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915600    8.029578   16.533416    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.818700    5.485501   17.453018    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570795    7.678302   17.429259    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471725    5.126884   18.159496    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.226880    7.371078   18.331855    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.088052    4.795447   18.957370    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974711    6.971765   18.935501    ( 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 03:01:44  -137.861918  -3.73
iter:   2 03:02:48  -138.032500  -3.69  -2.99
iter:   3 03:03:54  -137.896455c -3.94  -2.60
iter:   4 03:04:58  -137.829509c -4.64  -2.81
iter:   5 03:06:03  -137.829296c -5.67  -3.70
iter:   6 03:07:07  -137.829207c -6.00  -3.84
iter:   7 03:08:11  -137.829289c -6.14  -3.97
iter:   8 03:09:15  -137.829387c -6.31  -4.14c
iter:   9 03:10:19  -137.829314c -6.74  -4.26c
iter:  10 03:11:23  -137.829443c -6.93  -4.15c
iter:  11 03:12:27  -137.829314c -6.87  -4.31c
iter:  12 03:13:32  -137.829299c -7.13  -4.57c
iter:  13 03:14:37  -137.829280c -7.64c -4.67c

Converged after 13 iterations.

Dipole moment: (-151.595477, 1.288499, -0.057468) |e|*Ang

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

Kinetic:       -239.070895
Potential:      +35.445208
External:        +0.000000
XC:             +70.546985
Entropy (-ST):   -2.623376
Local:           -3.438890
--------------------------
Free energy:   -139.140968
Extrapolated:  -137.829280

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39414    1.46175
  0   358     -0.36866    1.35584
  0   359     -0.35404    1.29041
  0   360     -0.33566    1.20420

  1   357     -0.33709    1.21103
  1   358     -0.31987    1.12748
  1   359     -0.30070    1.03231
  1   360     -0.28843    0.97097


Fermi level: -0.29424

No gap

Forces in eV/Ang:
  0 Pd    0.01589   -0.00455   -0.00224
  1 Pd   -0.00233    0.00793    0.00550
  2 Pd    0.00615    0.00253    0.00830
  3 Pd    0.00842   -0.01037    0.01001
  4 Pd   -0.00781    0.00685    0.01867
  5 Au    0.00008    0.00248    0.00282
  6 Au   -0.00376   -0.00511   -0.00402
  7 Pd    0.00452   -0.00892   -0.01723
  8 Pd    0.01043    0.00680    0.00522
  9 Au   -0.00590   -0.00059   -0.00102
 10 Pd    0.00520   -0.00068    0.01112
 11 Au    0.02219   -0.01300   -0.00846
 12 Pd   -0.02317    0.01041   -0.01976
 13 Pd   -0.00825    0.00100   -0.01067
 14 Au    0.00126    0.00865    0.00102
 15 Pd   -0.00692    0.01321    0.00008
 16 Pd    0.00625    0.00666    0.00230
 17 Pd   -0.00446    0.01324    0.00769
 18 Pd   -0.00062   -0.00225   -0.00228
 19 Au    0.00181   -0.00313   -0.00958
 20 Pd   -0.00534    0.01759   -0.00278
 21 Pd   -0.00756    0.01119   -0.01363
 22 Au    0.01087   -0.00785   -0.02015
 23 Pd   -0.00584    0.00148   -0.00870
 24 Pd   -0.00621   -0.00478    0.00709
 25 Pd    0.00583   -0.01715    0.00244
 26 Pd    0.00293   -0.01012    0.00801
 27 Pd    0.00272   -0.00497    0.01029
 28 Au   -0.00019   -0.00766    0.00537
 29 Pd   -0.01067    0.01039    0.02398
 30 Pd    0.00468   -0.00529   -0.00677
 31 Pd    0.01145    0.00148   -0.01026
 32 Pd    0.00435   -0.01322    0.01163
 33 Pd    0.00571   -0.00712   -0.00021
 34 Pd    0.00175   -0.01054    0.01731
 35 Pd    0.00221   -0.00438    0.02545
 36 Pd   -0.00271    0.01386   -0.01487
 37 Pd   -0.00666    0.00991   -0.01790
 38 Pd   -0.01121    0.00057   -0.00665
 39 Pd   -0.01385    0.00669   -0.00228
 40 Au   -0.01222   -0.00400    0.00203
 41 Pd   -0.00628   -0.00506    0.00728
 42 Pd    0.01185   -0.00117   -0.00714
 43 Pd    0.00735   -0.00665   -0.00237
 44 Pd    0.00328   -0.00273   -0.00007
 45 Au   -0.00130    0.00099   -0.01479
 46 Pd   -0.00630    0.00159   -0.00661
 47 Pd    0.00583    0.00469   -0.00172

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.297    35.297   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    142.737   142.737   1.3% ||
Hamiltonian:                                21.457     0.117   0.0% |
 Atomic:                                     3.056     1.942   0.0% |
  XC Correction:                             1.114     1.114   0.0% |
 Calculate atomic Hamiltonians:             12.551    12.551   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 5.659     5.659   0.1% |
LCAO initialization:                        94.993     0.291   0.0% |
 LCAO eigensolver:                           6.262     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.534     0.534   0.0% |
  Orbital Layouts:                           0.404     0.404   0.0% |
  Potential matrix:                          5.206     5.206   0.0% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              87.279    87.279   0.8% |
 Set positions (LCAO WFS):                   1.162     0.286   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.600     0.600   0.0% |
  ST tci:                                    0.218     0.218   0.0% |
  mktci:                                     0.055     0.055   0.0% |
PWDescriptor:                                0.426     0.426   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                               10940.091   459.065   4.1% |-|
 Davidson:                                9037.186  1587.835  14.1% |-----|
  Apply H:                                 967.212   949.989   8.4% |--|
   HMM T:                                   17.223    17.223   0.2% |
  Subspace diag:                          1590.174     0.044   0.0% |
   calc_h_matrix:                         1215.310   251.900   2.2% ||
    Apply H:                               963.409   945.485   8.4% |--|
     HMM T:                                 17.925    17.925   0.2% |
   diagonalize:                             31.171    31.171   0.3% |
   rotate_psi:                             343.650   343.650   3.0% ||
  calc. matrices:                         3414.030  1507.196  13.4% |----|
   Apply H:                               1906.834  1872.737  16.6% |------|
    HMM T:                                  34.097    34.097   0.3% |
  diagonalize:                             866.004   866.004   7.7% |--|
  rotate_psi:                              611.930   611.930   5.4% |-|
 Density:                                  926.558     0.008   0.0% |
  Atomic density matrices:                   1.969     1.969   0.0% |
  Mix:                                     368.588   368.588   3.3% ||
  Multipole moments:                         0.119     0.119   0.0% |
  Pseudo density:                          555.874   555.865   4.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              486.946     2.410   0.0% |
  Atomic:                                   59.140    33.335   0.3% |
   XC Correction:                           25.805    25.805   0.2% |
  Calculate atomic Hamiltonians:           298.248   298.248   2.6% ||
  Communicate:                               0.339     0.339   0.0% |
  Poisson:                                   1.411     1.411   0.0% |
  XC 3D grid:                              125.397   125.397   1.1% |
 Orthonormalize:                            30.337     0.003   0.0% |
  calc_s_matrix:                             5.425     5.425   0.0% |
  inverse-cholesky:                          0.521     0.521   0.0% |
  projections:                              16.754    16.754   0.1% |
  rotate_psi_s:                              7.634     7.634   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      48.512    48.512   0.4% |
-------------------------------------------------------------------
Total:                                             11283.563 100.0%

Memory usage: 1.33 GiB
Date: Fri Mar 24 03:14:57 2023
