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

User:   lacmarco@node420.cluster
Date:   Wed Mar 22 23:42:19 2023
Arch:   x86_64
Pid:    32554
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.63 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    Au                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            APd                
          Au             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                AAu    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 Au     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 Pd     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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Pd     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 Pd     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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 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 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 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 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 23:46:58  -179.065662
iter:   2 23:48:50  -166.823293  -1.30  -1.20
iter:   3 23:50:26  -163.436950  -1.52  -1.27
iter:   4 23:52:16  -201.031528  -0.78  -1.30
iter:   5 23:53:57  -156.125470  -0.79  -1.26
iter:   6 23:55:44  -144.122777  -1.72  -1.71
iter:   7 23:57:35  -140.213542  -2.07  -1.79
iter:   8 23:59:26  -139.895443  -1.94  -1.85
iter:   9 00:01:20  -138.769019  -2.73  -1.92
iter:  10 00:03:11  -138.582682  -2.67  -1.99
iter:  11 00:04:58  -138.314378  -2.89  -2.10
iter:  12 00:06:31  -138.278100c -3.08  -2.16
iter:  13 00:08:05  -138.072585c -3.18  -2.24
iter:  14 00:09:39  -137.900972  -2.89  -2.37
iter:  15 00:11:28  -137.867658c -3.48  -2.60
iter:  16 00:13:03  -137.845755c -3.87  -2.72
iter:  17 00:14:41  -137.852478c -4.00  -2.83
iter:  18 00:16:15  -137.866062c -4.00  -2.86
iter:  19 00:17:57  -137.830863c -4.44  -2.79
iter:  20 00:19:31  -137.830159c -4.93  -3.10
iter:  21 00:21:04  -137.830474c -5.21  -3.15
iter:  22 00:22:38  -137.830326c -5.18  -3.21
iter:  23 00:24:31  -137.830263c -5.15  -3.31
iter:  24 00:26:07  -137.829987c -5.41  -3.49
iter:  25 00:28:07  -137.839007c -5.22  -3.58
iter:  26 00:30:09  -137.829298c -5.55  -3.24
iter:  27 00:32:05  -137.828851c -5.78  -3.84
iter:  28 00:34:05  -137.828817c -6.52  -4.05c
iter:  29 00:36:00  -137.828734c -6.59  -4.11c
iter:  30 00:37:49  -137.828765c -6.51  -4.21c
iter:  31 00:39:37  -137.829007c -6.87  -4.33c
iter:  32 00:41:16  -137.828812c -7.17  -4.23c
iter:  33 00:43:12  -137.828882c -7.46c -4.36c

Converged after 33 iterations.

Dipole moment: (-157.099691, 0.171831, -0.087630) |e|*Ang

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

Kinetic:       -232.062025
Potential:      +28.675287
External:        +0.000000
XC:             +70.308232
Entropy (-ST):   -2.643914
Local:           -3.428419
--------------------------
Free energy:   -139.150839
Extrapolated:  -137.828882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39375    1.49378
  0   358     -0.37910    1.43645
  0   359     -0.36861    1.39301
  0   360     -0.33362    1.23589

  1   357     -0.33251    1.23063
  1   358     -0.31442    1.14340
  1   359     -0.29766    1.06055
  1   360     -0.28483    0.99645


Fermi level: -0.28554

No gap

Forces in eV/Ang:
  0 Pd    0.11975   -0.01593    0.35284
  1 Pd    0.12121   -0.03294    0.47365
  2 Au   -0.02622    0.06471   -0.65745
  3 Pd   -0.29724   -0.11074   -0.09049
  4 Pd    0.31109   -0.00708   -0.18298
  5 Au    0.18898   -0.28492   -0.73100
  6 Pd   -0.27743    0.04016   -0.12602
  7 Pd    0.15784    0.11254   -0.15562
  8 Au   -0.14565    0.07265    0.17823
  9 Pd   -0.19081   -0.09057   -0.19516
 10 Pd    0.22451    0.19436    0.25595
 11 Pd    0.05482   -0.18389    0.12659
 12 Pd   -0.06979    0.17438   -0.14542
 13 Au   -0.00922    0.01216   -0.05540
 14 Au   -0.11917   -0.04339    0.22978
 15 Pd    0.13230    0.25558    0.13008
 16 Pd    0.12849    0.02517    0.23638
 17 Pd   -0.02685   -0.15758   -0.08109
 18 Pd   -0.00988    0.12136    0.31599
 19 Pd    0.02843   -0.07964    0.25419
 20 Pd   -0.01113    0.17062   -0.02419
 21 Pd    0.08587    0.04443   -0.04329
 22 Pd    0.03864    0.09331   -0.39649
 23 Pd   -0.09174   -0.01959   -0.44002
 24 Pd   -0.07551   -0.03832    0.40501
 25 Pd   -0.10928    0.02404    0.35763
 26 Pd    0.02134    0.12250    0.10448
 27 Au    0.21081    0.07876   -0.38763
 28 Pd   -0.10950   -0.05499   -0.37159
 29 Pd    0.05353   -0.06847   -0.32266
 30 Pd   -0.14989   -0.00818   -0.06044
 31 Pd   -0.16499    0.23140   -0.07204
 32 Pd    0.06371   -0.02660    0.04296
 33 Pd    0.15764    0.10382    0.37017
 34 Au    0.00656   -0.01663    0.02936
 35 Pd   -0.11606   -0.16464    0.09724
 36 Pd    0.04480   -0.15104   -0.02954
 37 Pd   -0.10929    0.08411    0.00919
 38 Pd   -0.10174   -0.19583   -0.14411
 39 Pd   -0.05393    0.08294   -0.04028
 40 Pd    0.14243   -0.21403   -0.21484
 41 Pd    0.24834   -0.04618    0.15118
 42 Pd    0.22600   -0.09018    0.17649
 43 Pd   -0.12014   -0.04923    0.29697
 44 Pd   -0.22309   -0.08861   -0.13686
 45 Au   -0.40064    0.33905    0.30450
 46 Au   -0.04865   -0.30353    0.08622
 47 Au    0.28750    0.09863    0.09881

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292861   -0.001593   10.035284    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088193    2.195351   10.047365    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585485    4.037320   10.753642    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763196    1.821130   10.810337    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.311995    3.663701   11.620475    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.504598    1.437271   11.565673    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945922    3.301984   12.445558    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194263    1.110576   12.442598    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.675949    2.938792   13.295370    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876247    0.723825   13.258031    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405743    2.584522   14.122529    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593588    0.348052   14.109592    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069093    2.216083   14.901777    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279964    0.001216   14.910780    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781003    1.827865   15.758684    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601337    4.056408   15.748714    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498549    1.468281   16.578731    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278201    3.648650   16.546984    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177491    1.111459   17.406079    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976508    3.290004   17.399899    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894214    0.749944   18.191447    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699101    2.935970   18.189538    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591971    0.375772   18.973604    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374119    2.563127   18.969251    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863707    4.393458   10.040501    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655517    6.598339   10.035763    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180613    8.440389   10.829834    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.404374    6.237371   10.780623    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860308    8.056200   11.601614    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081425    5.856207   11.606508    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549048    7.694440   12.452116    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752352    5.519752   12.450956    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287256    7.326157   13.281843    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501464    5.140553   13.314563    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974321    6.960713   14.099869    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166873    4.747267   14.106657    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670924    6.580831   14.913365    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860330    4.405701   14.917239    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373119    6.209911   15.721295    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173086    8.436433   15.731678    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090315    5.841650   16.533608    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896092    8.057080   16.570211    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791451    5.487595   17.392129    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552023    7.690335   17.404177    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463391    5.121310   18.180180    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.240822    7.362722   18.224316    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.173614    4.733378   19.021875    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.002415    6.972239   19.023134    ( 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 00:45:42  -142.027564  -1.50
iter:   2 00:47:40  -140.985869  -1.90  -1.96
iter:   3 00:49:21  -141.704482  -2.30  -2.07
iter:   4 00:51:02  -138.768877  -2.69  -1.97
iter:   5 00:52:37  -138.365935  -3.17  -2.32
iter:   6 00:54:23  -138.208989  -3.29  -2.49
iter:   7 00:56:07  -138.163166c -3.87  -2.65
iter:   8 00:57:55  -138.142946c -3.61  -2.79
iter:   9 00:59:57  -138.139136c -4.17  -2.94
iter:  10 01:01:52  -138.135536c -4.68  -3.04
iter:  11 01:03:51  -138.133239c -4.56  -3.13
iter:  12 01:05:43  -138.153762c -4.74  -3.24
iter:  13 01:07:45  -138.133169c -4.90  -3.03
iter:  14 01:09:34  -138.132713c -5.24  -3.38
iter:  15 01:11:21  -138.132374c -5.32  -3.55
iter:  16 01:13:18  -138.132365c -5.34  -3.69
iter:  17 01:14:58  -138.132157c -5.75  -3.77
iter:  18 01:16:37  -138.132249c -6.09  -3.85
iter:  19 01:18:37  -138.132205c -6.15  -3.89
iter:  20 01:20:19  -138.132129c -6.36  -3.80
iter:  21 01:22:03  -138.131842c -6.67  -3.95
iter:  22 01:23:44  -138.131792c -6.80  -4.11c
iter:  23 01:25:27  -138.131689c -6.65  -4.16c
iter:  24 01:27:05  -138.131773c -6.95  -4.27c
iter:  25 01:28:47  -138.131721c -6.97  -4.40c
iter:  26 01:30:43  -138.131842c -7.24  -4.37c
iter:  27 01:32:31  -138.131780c -7.25  -4.33c
iter:  28 01:34:18  -138.131796c -7.71c -4.72c

Converged after 28 iterations.

Dipole moment: (-153.331068, 0.266295, -0.079871) |e|*Ang

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

Kinetic:       -240.334548
Potential:      +35.773075
External:        +0.000000
XC:             +71.184327
Entropy (-ST):   -2.638671
Local:           -3.435315
--------------------------
Free energy:   -139.451131
Extrapolated:  -138.131796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40212    1.49617
  0   358     -0.38612    1.43351
  0   359     -0.37199    1.37442
  0   360     -0.33753    1.21770

  1   357     -0.33883    1.22389
  1   358     -0.31866    1.12624
  1   359     -0.30281    1.04763
  1   360     -0.29435    1.00536


Fermi level: -0.29328

No gap

Forces in eV/Ang:
  0 Pd    0.16371   -0.08282    0.10620
  1 Pd    0.05302   -0.02086    0.14481
  2 Au    0.10369   -0.07609   -0.12332
  3 Pd    0.01984    0.00117    0.02989
  4 Pd   -0.11178    0.08271   -0.11793
  5 Au   -0.15079    0.16060   -0.23327
  6 Pd    0.00124    0.09569    0.11424
  7 Pd   -0.07750    0.00054    0.09313
  8 Au    0.11887   -0.02463   -0.12984
  9 Pd    0.03199    0.00062    0.01230
 10 Pd   -0.09865   -0.04671   -0.11313
 11 Pd   -0.00741    0.07201   -0.05456
 12 Pd    0.04963    0.02240   -0.00229
 13 Au    0.01259    0.00407    0.03888
 14 Au    0.01053    0.00056   -0.02949
 15 Pd   -0.04812   -0.03890    0.01936
 16 Pd    0.03867   -0.01486   -0.09125
 17 Pd    0.08325   -0.00883    0.03341
 18 Pd    0.03459    0.04962    0.12784
 19 Pd    0.00975   -0.00476    0.17225
 20 Pd   -0.03560   -0.00812    0.04810
 21 Pd    0.00221    0.04062    0.00522
 22 Pd    0.01070    0.09687   -0.15042
 23 Pd   -0.06278    0.01286   -0.17860
 24 Pd   -0.05473   -0.02808    0.20738
 25 Pd   -0.04218    0.03680    0.17723
 26 Pd    0.02491   -0.05145    0.00645
 27 Au    0.09025   -0.07187   -0.13755
 28 Pd   -0.12169    0.03906   -0.18741
 29 Pd   -0.04665    0.04856   -0.15411
 30 Pd    0.00899   -0.04232    0.04286
 31 Pd    0.01254   -0.01297    0.03496
 32 Pd    0.00260   -0.07837   -0.05231
 33 Pd    0.00909   -0.03014   -0.19907
 34 Au   -0.04101    0.04711   -0.04502
 35 Pd    0.01378    0.03482   -0.04677
 36 Pd   -0.01263   -0.04048    0.01708
 37 Pd   -0.00763   -0.02474    0.01685
 38 Pd    0.07823    0.07144    0.12720
 39 Pd   -0.04810   -0.02632    0.07306
 40 Pd   -0.02765   -0.00377    0.14997
 41 Pd    0.05410   -0.09347   -0.00333
 42 Pd    0.02662   -0.05669    0.13331
 43 Pd   -0.00145   -0.03973    0.11945
 44 Pd    0.01810    0.01926   -0.00855
 45 Au   -0.02582   -0.01210    0.14049
 46 Au   -0.03883    0.02186   -0.08459
 47 Au   -0.02096   -0.02007   -0.06604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313518   -0.011182   10.053985    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096471    2.192377   10.072721    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.596602    4.030038   10.727153    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759693    1.819128   10.811944    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.305458    3.672835   11.603732    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.491336    1.449784   11.525445    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940717    3.313483   12.455935    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.188617    1.112804   12.450039    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.686467    2.937431   13.284249    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876157    0.722150   13.255650    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399010    2.583031   14.114779    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593814    0.352580   14.105916    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073312    2.221953   14.898719    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281198    0.001907   14.914071    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.779887    1.827092   15.759805    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598493    4.056971   15.753390    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505359    1.467100   16.573056    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287015    3.644625   16.549167    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181178    1.119358   17.426495    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978149    3.287935   17.424102    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890010    0.752321   18.196372    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701003    2.941379   18.189289    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593915    0.388427   18.949105    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365314    2.564192   18.940755    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856118    4.389573   10.071547    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648684    6.602928   10.062518    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183817    8.436982   10.832570    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.418551    6.230832   10.757738    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844559    8.059519   11.573450    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077228    5.860330   11.583018    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547168    7.689539   12.455756    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750579    5.522757   12.453487    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288776    7.316860   13.276806    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505520    5.139175   13.299381    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.969850    6.965674   14.095389    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166182    4.747998   14.103287    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670371    6.573384   14.914710    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857370    4.404549   14.919304    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379928    6.214146   15.732776    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166655    8.435080   15.739092    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089960    5.837104   16.546280    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906940    8.045713   16.572751    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798788    5.479503   17.410471    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.549547    7.684933   17.423287    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461122    5.121763   18.176585    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.230210    7.367897   18.245929    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.168324    4.729981   19.014054    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.005604    6.971890   19.017636    ( 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 01:37:18  -139.339178  -2.12
iter:   2 01:39:12  -138.870195  -2.33  -2.21
iter:   3 01:41:03  -138.296236  -3.16  -2.41
iter:   4 01:42:59  -138.348158  -3.72  -2.74
iter:   5 01:44:39  -138.237789c -4.07  -2.64
iter:   6 01:46:18  -138.224781c -4.09  -2.97
iter:   7 01:48:11  -138.222155c -4.69  -3.14
iter:   8 01:49:50  -138.220628c -4.60  -3.23
iter:   9 01:51:29  -138.220415c -5.12  -3.39
iter:  10 01:53:24  -138.222588c -5.23  -3.50
iter:  11 01:55:08  -138.220966c -5.32  -3.40
iter:  12 01:56:49  -138.219970c -5.46  -3.56
iter:  13 01:58:32  -138.220002c -5.90  -3.80
iter:  14 02:00:21  -138.219875c -5.86  -3.89
iter:  15 02:01:57  -138.219637c -6.17  -4.02c
iter:  16 02:03:38  -138.219620c -6.53  -4.11c
iter:  17 02:05:12  -138.219673c -6.67  -4.14c
iter:  18 02:06:48  -138.219510c -6.69  -4.09c
iter:  19 02:08:26  -138.219511c -6.94  -4.19c
iter:  20 02:10:08  -138.219521c -7.23  -4.35c
iter:  21 02:12:02  -138.219487c -7.27  -4.44c
iter:  22 02:13:52  -138.219526c -7.44c -4.56c

Converged after 22 iterations.

Dipole moment: (-153.668654, 0.595950, -0.075413) |e|*Ang

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

Kinetic:       -241.857284
Potential:      +36.959209
External:        +0.000000
XC:             +71.417901
Entropy (-ST):   -2.626155
Local:           -3.426275
--------------------------
Free energy:   -139.532604
Extrapolated:  -138.219526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40862    1.49683
  0   358     -0.39032    1.42484
  0   359     -0.37691    1.36837
  0   360     -0.34423    1.21953

  1   357     -0.34530    1.22460
  1   358     -0.32358    1.11931
  1   359     -0.30793    1.04159
  1   360     -0.29979    1.00093


Fermi level: -0.29960

No gap

Forces in eV/Ang:
  0 Pd    0.09637   -0.04964    0.06414
  1 Pd    0.01465   -0.01883    0.07363
  2 Au    0.01683    0.01131   -0.09629
  3 Pd    0.01838    0.03120    0.01672
  4 Pd   -0.05504    0.01313   -0.06515
  5 Au   -0.03800   -0.00015   -0.12457
  6 Pd    0.01921    0.03747    0.13876
  7 Pd   -0.10034    0.00345    0.10054
  8 Au    0.03147    0.01643   -0.07449
  9 Pd    0.01838    0.03163    0.04381
 10 Pd   -0.04198   -0.02914   -0.09752
 11 Pd    0.00031    0.02272   -0.09613
 12 Pd    0.01260   -0.02012    0.05348
 13 Au    0.01034   -0.02059    0.06344
 14 Au    0.02199   -0.01261   -0.03126
 15 Pd   -0.00504   -0.04409   -0.06116
 16 Pd    0.00445   -0.02417   -0.17063
 17 Pd    0.04675    0.01207   -0.07662
 18 Pd    0.03275   -0.01962    0.04260
 19 Pd    0.04511   -0.00959    0.08278
 20 Pd   -0.00268   -0.03640    0.03129
 21 Pd   -0.03299    0.00311    0.00085
 22 Pd   -0.02455    0.06022   -0.04313
 23 Pd   -0.04198    0.02842   -0.03608
 24 Pd    0.00227   -0.02442    0.08959
 25 Pd    0.00706    0.00211    0.07449
 26 Pd    0.00605   -0.03361   -0.00686
 27 Au   -0.00018   -0.05368   -0.10608
 28 Pd   -0.03611    0.03301   -0.06086
 29 Pd   -0.01285    0.04523   -0.05184
 30 Pd   -0.00165    0.05031    0.04720
 31 Pd    0.01425   -0.03325    0.08224
 32 Pd   -0.03511   -0.02674   -0.02849
 33 Pd   -0.01614   -0.01396   -0.11169
 34 Au   -0.01299    0.01171   -0.02396
 35 Pd   -0.00566    0.04715   -0.01963
 36 Pd    0.01135   -0.00642    0.02833
 37 Pd    0.02182   -0.00686    0.04432
 38 Pd    0.02674    0.03180    0.04695
 39 Pd   -0.00472   -0.01998    0.06880
 40 Pd    0.00534    0.02995    0.05766
 41 Pd   -0.01328   -0.04867   -0.07833
 42 Pd   -0.02567   -0.03115    0.06944
 43 Pd    0.03432   -0.00921    0.03848
 44 Pd    0.04677    0.02839    0.02422
 45 Au    0.02475   -0.01248    0.11529
 46 Au   -0.04341    0.05361   -0.01564
 47 Au   -0.03899    0.00075   -0.03106

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340554   -0.023992   10.078112    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104201    2.187375   10.103015    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.603610    4.030101   10.689624    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757008    1.822134   10.814154    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.297890    3.678689   11.582792    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482221    1.450429   11.476328    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937798    3.325284   12.482584    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171105    1.116013   12.468339    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.693994    2.940882   13.269407    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876454    0.725668   13.259439    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392346    2.580263   14.098412    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594791    0.355593   14.089457    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076154    2.223412   14.904696    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.283370   -0.001254   14.925707    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781499    1.823905   15.758247    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598479    4.053324   15.746477    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510817    1.462759   16.544358    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298356    3.642743   16.535326    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188264    1.120910   17.446958    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987175    3.284210   17.452210    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887688    0.749460   18.203480    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697264    2.944765   18.188681    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590961    0.405501   18.925692    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353012    2.569320   18.916323    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.852336    4.383140   10.105881    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.645532    6.605498   10.091759    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186488    8.431569   10.834046    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.427392    6.219969   10.724029    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830244    8.065817   11.545832    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074102    5.868896   11.559600    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543847    7.696306   12.464598    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749869    5.521626   12.467875    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284174    7.308033   13.270434    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506698    5.137746   13.279286    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.965877    6.969464   14.089827    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163146    4.754084   14.099965    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672829    6.566981   14.919784    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858363    4.404160   14.928068    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385809    6.218458   15.743437    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162434    8.432285   15.753549    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092923    5.837303   16.558225    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912716    8.031903   16.562282    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800641    5.469417   17.432707    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552768    7.680404   17.442214    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465052    5.125592   18.177328    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.224231    7.372925   18.279486    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.157831    4.733441   19.009487    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.004390    6.973381   19.011475    ( 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 02:16:10  -138.720195  -2.05
iter:   2 02:17:46  -139.402084  -2.57  -2.41
iter:   3 02:19:45  -138.993475  -2.88  -2.27
iter:   4 02:21:23  -138.305778  -3.47  -2.33
iter:   5 02:23:10  -138.294235  -3.94  -2.94
iter:   6 02:25:05  -138.284743c -4.28  -3.02
iter:   7 02:26:46  -138.282641c -4.38  -3.15
iter:   8 02:28:24  -138.281734c -4.75  -3.27
iter:   9 02:30:23  -138.280780c -4.92  -3.40
iter:  10 02:32:14  -138.280548c -5.07  -3.58
iter:  11 02:33:52  -138.280180c -5.53  -3.74
iter:  12 02:35:29  -138.280834c -5.77  -3.77
iter:  13 02:37:11  -138.280212c -5.91  -3.71
iter:  14 02:38:50  -138.279945c -6.07  -3.90
iter:  15 02:40:41  -138.279927c -6.16  -4.05c
iter:  16 02:42:21  -138.279929c -6.49  -4.20c
iter:  17 02:44:09  -138.279859c -6.82  -4.26c
iter:  18 02:45:55  -138.279994c -6.90  -4.28c
iter:  19 02:47:29  -138.279941c -7.01  -4.26c
iter:  20 02:49:04  -138.279931c -7.21  -4.33c
iter:  21 02:51:04  -138.279960c -7.44c -4.51c

Converged after 21 iterations.

Dipole moment: (-153.380264, 1.364171, -0.069122) |e|*Ang

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

Kinetic:       -243.213542
Potential:      +37.988665
External:        +0.000000
XC:             +71.659804
Entropy (-ST):   -2.609121
Local:           -3.410327
--------------------------
Free energy:   -139.584520
Extrapolated:  -138.279960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41804    1.49509
  0   358     -0.39712    1.41217
  0   359     -0.38526    1.36178
  0   360     -0.35462    1.22195

  1   357     -0.35391    1.21858
  1   358     -0.33277    1.11596
  1   359     -0.31683    1.03673
  1   360     -0.30764    0.99080


Fermi level: -0.30948

No gap

Forces in eV/Ang:
  0 Pd    0.02611   -0.01232   -0.01514
  1 Pd   -0.01818   -0.00582    0.03588
  2 Au   -0.01931    0.00384   -0.03704
  3 Pd    0.01942    0.03172    0.01192
  4 Pd    0.00172   -0.02643   -0.01164
  5 Au    0.00371   -0.01885   -0.03643
  6 Pd   -0.02400   -0.02188    0.07877
  7 Pd   -0.01414    0.01213    0.06710
  8 Au    0.00103    0.00448   -0.04669
  9 Pd   -0.03013    0.01447    0.02648
 10 Pd    0.00994    0.00165   -0.08633
 11 Pd   -0.01014   -0.00491   -0.09809
 12 Pd   -0.01320   -0.03151    0.08036
 13 Au    0.01762   -0.03345    0.04576
 14 Au    0.02083   -0.01903   -0.01521
 15 Pd    0.03054   -0.01496   -0.03804
 16 Pd   -0.01976    0.00021   -0.07543
 17 Pd    0.00761    0.01173   -0.04509
 18 Pd   -0.00410   -0.01893   -0.00368
 19 Pd    0.00366    0.00276    0.01470
 20 Pd    0.02293   -0.02796    0.01234
 21 Pd   -0.00932   -0.01334   -0.02531
 22 Pd   -0.02992    0.01174   -0.01694
 23 Pd   -0.01189    0.02698   -0.00564
 24 Pd    0.02252   -0.01111   -0.00528
 25 Pd    0.02675   -0.00669   -0.01212
 26 Pd   -0.00496    0.00134    0.02140
 27 Au   -0.02903   -0.03386   -0.03698
 28 Pd    0.01966    0.00588    0.04209
 29 Pd   -0.00241    0.00889    0.03926
 30 Pd    0.00447    0.02201    0.03067
 31 Pd    0.01536    0.00675    0.06112
 32 Pd   -0.03515    0.03150   -0.01744
 33 Pd   -0.01498    0.01504   -0.05016
 34 Au   -0.01413   -0.00496   -0.02329
 35 Pd   -0.01413    0.02983   -0.01136
 36 Pd    0.02223    0.01647    0.03357
 37 Pd    0.01366    0.00834    0.08192
 38 Pd    0.00051   -0.01317   -0.00036
 39 Pd    0.02449   -0.02582    0.03374
 40 Pd    0.00442    0.01318   -0.01375
 41 Pd   -0.01245    0.00684   -0.05695
 42 Pd   -0.01270    0.00593    0.00503
 43 Pd    0.01179    0.01441   -0.00752
 44 Pd    0.01678    0.00213    0.00093
 45 Au    0.03797   -0.00922    0.06487
 46 Au   -0.02194    0.02877    0.01294
 47 Au   -0.02319    0.02063    0.00930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.353832   -0.030152   10.085211    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105062    2.184913   10.119956    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604362    4.029458   10.670412    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757857    1.826553   10.816364    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296038    3.677892   11.573367    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.478829    1.449612   11.452121    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932306    3.326890   12.500675    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164814    1.119015   12.482474    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.697306    2.942130   13.258200    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871904    0.727905   13.263042    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391598    2.580067   14.082174    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593748    0.355965   14.072029    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075533    2.220795   14.916213    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286472   -0.006400   14.934955    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.784261    1.820366   15.756517    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602482    4.051150   15.740900    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510734    1.461725   16.527403    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303322    3.642900   16.526414    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189820    1.120313   17.455120    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989922    3.283267   17.465068    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889595    0.745792   18.207517    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695729    2.944703   18.184904    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586635    0.413195   18.913136    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346996    2.574281   18.904298    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853123    4.379467   10.118840    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647102    6.605995   10.101824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186986    8.430274   10.838050    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.428251    6.211990   10.706866    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.826880    8.068430   11.539976    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072467    5.872514   11.555184    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543108    7.699855   12.471225    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751170    5.523380   12.479651    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278757    7.308813   13.265863    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505949    5.139510   13.266181    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962288    6.970435   14.084686    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160176    4.759262   14.097294    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676420    6.566246   14.925679    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859687    4.405209   14.941654    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388124    6.217874   15.747387    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163662    8.428055   15.762503    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094397    5.837876   16.560648    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.914712    8.027805   16.552996    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801097    5.466468   17.441763    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554359    7.680368   17.449243    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467297    5.126572   18.176657    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.225446    7.374374   18.300075    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.151532    4.736870   19.009093    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.002129    6.976704   19.010695    ( 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 02:53:36  -138.336393  -2.60
iter:   2 02:55:16  -138.308695  -3.50  -2.94
iter:   3 02:56:52  -138.304661c -4.04  -3.15
iter:   4 02:58:33  -138.315988c -4.34  -3.24
iter:   5 03:00:14  -138.300184c -4.64  -3.07
iter:   6 03:02:20  -138.298632c -4.86  -3.33
iter:   7 03:04:07  -138.298112c -5.05  -3.47
iter:   8 03:06:05  -138.297944c -5.36  -3.58
iter:   9 03:08:04  -138.297996c -5.52  -3.69
iter:  10 03:09:53  -138.299656c -5.60  -3.81
iter:  11 03:11:38  -138.297820c -5.72  -3.54
iter:  12 03:13:22  -138.297437c -6.06  -3.73
iter:  13 03:15:05  -138.297347c -6.44  -4.02c
iter:  14 03:16:39  -138.297276c -6.60  -4.10c
iter:  15 03:18:12  -138.297283c -6.58  -4.17c
iter:  16 03:20:10  -138.297314c -6.67  -4.30c
iter:  17 03:21:49  -138.297170c -6.88  -4.15c
iter:  18 03:23:27  -138.297212c -7.23  -4.23c
iter:  19 03:25:14  -138.297201c -7.35  -4.49c
iter:  20 03:27:02  -138.297195c -7.51c -4.58c

Converged after 20 iterations.

Dipole moment: (-153.258595, 1.968285, -0.066052) |e|*Ang

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

Kinetic:       -243.592265
Potential:      +38.273381
External:        +0.000000
XC:             +71.737407
Entropy (-ST):   -2.601885
Local:           -3.414775
--------------------------
Free energy:   -139.598138
Extrapolated:  -138.297195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42318    1.49569
  0   358     -0.40035    1.40488
  0   359     -0.38894    1.35610
  0   360     -0.36015    1.22458

  1   357     -0.35891    1.21864
  1   358     -0.33709    1.11268
  1   359     -0.32197    1.03755
  1   360     -0.31000    0.97770


Fermi level: -0.31446

No gap

Forces in eV/Ang:
  0 Pd   -0.00066    0.00126   -0.01377
  1 Pd   -0.01370   -0.00178    0.01432
  2 Au   -0.02008    0.00729   -0.01008
  3 Pd   -0.00972    0.01368    0.00135
  4 Pd    0.00257   -0.02383   -0.00390
  5 Au    0.04609   -0.03154   -0.00668
  6 Pd   -0.00650   -0.00947    0.05207
  7 Pd   -0.01144   -0.00893    0.03207
  8 Au   -0.01994    0.01256    0.00004
  9 Pd   -0.03098    0.01295    0.02811
 10 Pd    0.01492    0.00239   -0.04964
 11 Pd    0.00031   -0.00363   -0.06577
 12 Pd   -0.00996   -0.01944    0.07747
 13 Au   -0.00067   -0.00953    0.01966
 14 Au    0.00517   -0.00400   -0.02478
 15 Pd    0.03066   -0.00401   -0.04347
 16 Pd   -0.00527    0.00779   -0.04806
 17 Pd   -0.00991    0.00601   -0.02680
 18 Pd   -0.01315   -0.02028   -0.00293
 19 Pd   -0.01465   -0.00276   -0.00127
 20 Pd    0.01134   -0.00561   -0.00474
 21 Pd    0.00127   -0.00840   -0.02947
 22 Pd   -0.00913   -0.00064   -0.01040
 23 Pd   -0.00399    0.00809   -0.00492
 24 Pd    0.01012   -0.00145   -0.00277
 25 Pd    0.02446   -0.00800   -0.01647
 26 Pd   -0.00625    0.00935    0.02451
 27 Au   -0.01961   -0.01061    0.00418
 28 Pd    0.03182   -0.00240    0.04838
 29 Pd   -0.00082   -0.01629    0.04809
 30 Pd    0.02155    0.01506   -0.00522
 31 Pd    0.01066   -0.00409    0.02717
 32 Pd   -0.03577    0.02592   -0.00750
 33 Pd   -0.00645    0.01970   -0.03120
 34 Au   -0.00920   -0.00628    0.00449
 35 Pd   -0.01849    0.01330    0.00160
 36 Pd    0.01134    0.01343    0.02680
 37 Pd    0.01708   -0.00413    0.05259
 38 Pd    0.00844   -0.01681   -0.00178
 39 Pd    0.01981   -0.03259    0.03019
 40 Pd   -0.00831    0.01355   -0.01400
 41 Pd   -0.00306    0.00947   -0.03851
 42 Pd   -0.00171    0.02669   -0.00906
 43 Pd    0.01291    0.01491   -0.00644
 44 Pd   -0.00102    0.00647   -0.01672
 45 Au    0.00715    0.00062    0.00730
 46 Au   -0.00661    0.00714    0.00590
 47 Au    0.00155    0.01760    0.00316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363668   -0.034590   10.089528    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104507    2.182876   10.134575    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.603064    4.029467   10.655097    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.756076    1.830827   10.817947    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.294180    3.674932   11.565300    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483054    1.445596   11.432805    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928138    3.328120   12.520599    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158213    1.119144   12.496323    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.697154    2.944853   13.250949    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.864652    0.731184   13.269555    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392464    2.579913   14.064356    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593413    0.356383   14.051485    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074293    2.217018   14.934779    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.287977   -0.010375   14.943527    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786373    1.817888   15.751336    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609113    4.049209   15.731002    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510921    1.462217   16.509094    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305566    3.643477   16.517407    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189098    1.117557   17.461820    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989266    3.281932   17.475064    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891711    0.743274   18.209502    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695266    2.944091   18.178077    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583241    0.419009   18.901556    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341881    2.578281   18.893346    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854053    4.376768   10.129802    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651043    6.605547   10.108299    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186672    8.430508   10.844445    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.427446    6.205153   10.695463    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828157    8.069977   11.540818    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070849    5.872304   11.557430    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546223    7.703783   12.474188    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753425    5.523588   12.490696    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270046    7.311950   13.261518    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505002    5.143387   13.251656    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.958308    6.970641   14.082335    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155461    4.764377   14.095729    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679991    6.567015   14.933402    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862991    4.404702   14.957480    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391913    6.215620   15.751013    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166594    8.420127   15.773503    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093609    5.840049   16.561756    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916649    8.025411   16.541877    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801928    5.468275   17.447691    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.557250    7.682015   17.454590    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468157    5.128476   18.173093    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.225710    7.375873   18.314828    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.146383    4.739541   19.008597    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.001601    6.981193   19.009755    ( 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 03:29:33  -138.358689  -2.57
iter:   2 03:31:10  -138.326238  -3.39  -2.85
iter:   3 03:32:49  -138.317486c -3.98  -3.11
iter:   4 03:34:27  -138.319790c -4.33  -3.10
iter:   5 03:36:09  -138.307587c -4.65  -3.07
iter:   6 03:37:46  -138.305381c -4.85  -3.29
iter:   7 03:39:21  -138.304928c -4.96  -3.44
iter:   8 03:41:23  -138.305012c -5.27  -3.62
iter:   9 03:43:21  -138.304321c -5.53  -3.73
iter:  10 03:45:08  -138.305085c -5.75  -3.85
iter:  11 03:46:44  -138.304726c -5.77  -3.68
iter:  12 03:48:25  -138.304105c -6.10  -3.85
iter:  13 03:50:01  -138.304071c -6.47  -4.10c
iter:  14 03:51:58  -138.304022c -6.57  -4.20c
iter:  15 03:53:51  -138.303928c -6.57  -4.34c
iter:  16 03:55:30  -138.303969c -7.03  -4.48c
iter:  17 03:57:07  -138.304008c -7.17  -4.41c
iter:  18 03:58:42  -138.303934c -7.38  -4.43c
iter:  19 04:00:21  -138.303978c -7.51c -4.62c

Converged after 19 iterations.

Dipole moment: (-152.788601, 2.457247, -0.064781) |e|*Ang

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

Kinetic:       -243.325436
Potential:      +38.034518
External:        +0.000000
XC:             +71.691449
Entropy (-ST):   -2.595413
Local:           -3.406804
--------------------------
Free energy:   -139.601685
Extrapolated:  -138.303978

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42757    1.49701
  0   358     -0.40330    1.40027
  0   359     -0.39151    1.34965
  0   360     -0.36494    1.22807

  1   357     -0.36369    1.22218
  1   358     -0.34002    1.10716
  1   359     -0.32663    1.04058
  1   360     -0.31116    0.96330


Fermi level: -0.31850

No gap

Forces in eV/Ang:
  0 Pd   -0.01301    0.00772   -0.03128
  1 Pd   -0.00587    0.00277   -0.00100
  2 Au   -0.00584   -0.02750    0.01991
  3 Pd    0.00079   -0.01776    0.01677
  4 Pd    0.01202   -0.01000    0.00922
  5 Au    0.01017    0.00583    0.00908
  6 Pd   -0.00487   -0.01070   -0.00305
  7 Pd    0.03190   -0.00357   -0.01888
  8 Au   -0.01185    0.00140    0.00881
  9 Pd   -0.02001   -0.00195    0.01204
 10 Pd    0.00913    0.01256    0.01349
 11 Pd    0.00362    0.00272    0.00401
 12 Pd   -0.01053   -0.00645    0.02266
 13 Au   -0.00442    0.00284   -0.00329
 14 Au    0.00012   -0.00589   -0.00098
 15 Pd    0.01454    0.01022   -0.02280
 16 Pd   -0.00435    0.01198    0.00512
 17 Pd   -0.02532   -0.00382    0.01801
 18 Pd   -0.01820   -0.00958   -0.00070
 19 Pd   -0.01727   -0.00026   -0.01488
 20 Pd   -0.00255    0.02032   -0.02305
 21 Pd    0.00185    0.00715   -0.04129
 22 Pd    0.01206   -0.01531   -0.00766
 23 Pd    0.00847   -0.00598   -0.00438
 24 Pd   -0.01233    0.01230    0.00306
 25 Pd    0.00301   -0.00121   -0.02129
 26 Pd    0.00598    0.00365    0.02366
 27 Au    0.01767    0.01003    0.01986
 28 Pd    0.01885   -0.01096    0.04195
 29 Pd   -0.00047   -0.02318    0.04903
 30 Pd    0.00910   -0.01225   -0.02319
 31 Pd   -0.00744    0.00483   -0.00889
 32 Pd    0.00440    0.01385    0.02538
 33 Pd   -0.00394    0.00509    0.02152
 34 Au   -0.00292   -0.01181    0.01029
 35 Pd   -0.00399   -0.01548    0.01208
 36 Pd    0.00505    0.00797   -0.01173
 37 Pd   -0.00325    0.00557    0.00768
 38 Pd   -0.00484   -0.00331   -0.02668
 39 Pd    0.00005   -0.00622   -0.00599
 40 Pd   -0.00117   -0.00767   -0.00106
 41 Pd    0.00651    0.02780    0.00364
 42 Pd    0.00328    0.02358   -0.02045
 43 Pd    0.00006    0.01636   -0.00785
 44 Pd   -0.01424   -0.00080   -0.01971
 45 Au   -0.00655    0.00059   -0.01254
 46 Au    0.00695   -0.00494   -0.00102
 47 Au    0.01456    0.00576   -0.00271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360419   -0.032981   10.084629    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103233    2.183502   10.131546    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.601968    4.027210   10.660414    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.756771    1.829335   10.819339    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.295315    3.673572   11.567879    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484483    1.446156   11.438259    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928436    3.326265   12.518804    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161770    1.118432   12.493731    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695680    2.944725   13.252557    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.863228    0.730999   13.270712    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393432    2.580885   14.066266    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593599    0.356613   14.052678    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073251    2.216018   14.936634    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.287446   -0.009966   14.942591    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786477    1.817655   15.750977    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610214    4.049902   15.729129    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509929    1.463462   16.510890    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302615    3.643569   16.519764    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187095    1.116294   17.459722    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987228    3.282266   17.471329    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891715    0.744880   18.207057    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695457    2.944335   18.174670    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584351    0.416343   18.903334    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343613    2.577476   18.895611    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853478    4.378320   10.126906    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651777    6.605161   10.103769    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186933    8.431013   10.846152    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.427852    6.206662   10.700103    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.831063    8.068701   11.547064    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071004    5.869855   11.563875    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547444    7.702505   12.471703    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753098    5.523635   12.489169    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270552    7.313841   13.264099    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504289    5.143773   13.254433    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.958383    6.969337   14.083606    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155470    4.762929   14.096893    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680221    6.568423   14.932119    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862889    4.405092   14.957540    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391172    6.215296   15.748097    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167040    8.419670   15.772085    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093148    5.839802   16.561042    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916282    8.028853   16.542497    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801612    5.471155   17.444056    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.557318    7.683846   17.452025    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467097    5.128327   18.171652    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.226269    7.375052   18.310944    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.147750    4.739434   19.008809    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.002439    6.981457   19.009831    ( 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 04:02:55  -138.346178  -3.57
iter:   2 04:04:32  -138.575682  -3.55  -2.90
iter:   3 04:06:16  -138.379471c -3.82  -2.53
iter:   4 04:08:15  -138.305849c -4.59  -2.81
iter:   5 04:10:00  -138.305383c -5.50  -3.65
iter:   6 04:11:49  -138.305387c -5.67  -3.80
iter:   7 04:13:34  -138.305333c -6.03  -3.94
iter:   8 04:15:13  -138.305476c -6.33  -4.03c
iter:   9 04:16:55  -138.306095c -6.34  -4.12c
iter:  10 04:18:44  -138.305459c -6.55  -3.86
iter:  11 04:20:46  -138.305461c -6.87  -4.34c
iter:  12 04:22:36  -138.305412c -7.14  -4.49c
iter:  13 04:24:23  -138.305418c -7.44c -4.58c

Converged after 13 iterations.

Dipole moment: (-152.803555, 2.398630, -0.065573) |e|*Ang

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

Kinetic:       -242.522214
Potential:      +37.343149
External:        +0.000000
XC:             +71.590553
Entropy (-ST):   -2.597598
Local:           -3.418108
--------------------------
Free energy:   -139.604217
Extrapolated:  -138.305418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42615    1.49784
  0   358     -0.40199    1.40164
  0   359     -0.39039    1.35188
  0   360     -0.36327    1.22795

  1   357     -0.36256    1.22457
  1   358     -0.33834    1.10692
  1   359     -0.32497    1.04050
  1   360     -0.30989    0.96510


Fermi level: -0.31687

No gap

Forces in eV/Ang:
  0 Pd    0.00081   -0.00230   -0.00649
  1 Pd    0.00932    0.00036    0.00775
  2 Au    0.00098   -0.00448    0.00440
  3 Pd   -0.00209   -0.01708    0.01136
  4 Pd    0.00084    0.00710   -0.00109
  5 Au    0.00659   -0.00475   -0.00093
  6 Pd    0.00246   -0.00264   -0.00342
  7 Pd    0.00508   -0.00398   -0.01442
  8 Au   -0.01025    0.00117    0.00877
  9 Pd    0.00129   -0.00258    0.00273
 10 Pd    0.00690   -0.00384    0.00686
 11 Pd    0.00831    0.00115    0.00741
 12 Pd   -0.00645    0.00493    0.00031
 13 Au   -0.01075    0.01054   -0.01447
 14 Au   -0.00361    0.00336   -0.00557
 15 Pd   -0.00623    0.00796   -0.00764
 16 Pd   -0.00132    0.00688    0.00337
 17 Pd   -0.00960    0.00020    0.01669
 18 Pd   -0.00339   -0.00657    0.00787
 19 Pd    0.00032   -0.00006   -0.00089
 20 Pd   -0.00577    0.01448   -0.00611
 21 Pd   -0.00115    0.01119   -0.02463
 22 Pd    0.00398    0.00141   -0.00979
 23 Pd   -0.00490    0.00062   -0.00769
 24 Pd   -0.00857    0.00798    0.01869
 25 Pd   -0.00064   -0.00988   -0.00223
 26 Pd    0.00947   -0.00736    0.01049
 27 Au    0.01408    0.00031    0.00528
 28 Pd    0.00083   -0.00575    0.01250
 29 Pd   -0.00129   -0.00701    0.01810
 30 Pd    0.00382   -0.00159   -0.02001
 31 Pd   -0.00325    0.00025   -0.01500
 32 Pd    0.00514    0.00055    0.01285
 33 Pd   -0.00201   -0.00028    0.00552
 34 Au    0.00503   -0.00387    0.01335
 35 Pd    0.00264   -0.01743    0.01037
 36 Pd   -0.00500    0.00568   -0.01500
 37 Pd   -0.00236   -0.00096   -0.00546
 38 Pd   -0.00184    0.00353   -0.00896
 39 Pd   -0.00356   -0.00010   -0.00024
 40 Pd    0.00153   -0.00491    0.00740
 41 Pd    0.00297    0.00697    0.00350
 42 Pd    0.00626    0.00509   -0.00896
 43 Pd    0.00325   -0.00033   -0.00196
 44 Pd   -0.01079    0.00123   -0.00778
 45 Au   -0.00516   -0.00109    0.00208
 46 Au    0.00244    0.00028    0.00108
 47 Au    0.00793    0.00347   -0.00371

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    48.181    48.181   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    211.734   211.734   1.2% |
Hamiltonian:                                34.966     0.125   0.0% |
 Atomic:                                    13.786    11.918   0.1% |
  XC Correction:                             1.867     1.867   0.0% |
 Calculate atomic Hamiltonians:             13.929    13.929   0.1% |
 Communicate:                                0.160     0.160   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 6.882     6.882   0.0% |
LCAO initialization:                       152.801     0.431   0.0% |
 LCAO eigensolver:                           8.554     0.003   0.0% |
  Calculate projections:                     0.109     0.109   0.0% |
  DenseAtomicCorrection:                     0.075     0.075   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.750     0.750   0.0% |
  Potential matrix:                          7.560     7.560   0.0% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                             141.898   141.898   0.8% |
 Set positions (LCAO WFS):                   1.919     0.696   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.833     0.833   0.0% |
  ST tci:                                    0.288     0.288   0.0% |
  mktci:                                     0.098     0.098   0.0% |
PWDescriptor:                                0.873     0.873   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                               16431.471  1238.580   7.3% |--|
 Davidson:                               13409.283  2837.710  16.7% |------|
  Apply H:                                1126.148  1108.263   6.5% |--|
   HMM T:                                   17.885    17.885   0.1% |
  Subspace diag:                          2211.865     0.045   0.0% |
   calc_h_matrix:                         1532.914   397.140   2.3% ||
    Apply H:                              1135.774  1116.146   6.6% |--|
     HMM T:                                 19.628    19.628   0.1% |
   diagonalize:                             47.917    47.917   0.3% |
   rotate_psi:                             630.990   630.990   3.7% ||
  calc. matrices:                         4816.409  2604.588  15.4% |-----|
   Apply H:                               2211.821  2175.918  12.8% |----|
    HMM T:                                  35.903    35.903   0.2% |
  diagonalize:                            1144.872  1144.872   6.8% |--|
  rotate_psi:                             1272.279  1272.279   7.5% |--|
 Density:                                 1081.727     0.010   0.0% |
  Atomic density matrices:                   7.785     7.785   0.0% |
  Mix:                                     375.740   375.740   2.2% ||
  Multipole moments:                         0.181     0.181   0.0% |
  Pseudo density:                          698.011   698.003   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              650.344     3.022   0.0% |
  Atomic:                                  142.613    98.668   0.6% |
   XC Correction:                           43.944    43.944   0.3% |
  Calculate atomic Hamiltonians:           340.896   340.896   2.0% ||
  Communicate:                               2.834     2.834   0.0% |
  Poisson:                                   1.896     1.896   0.0% |
  XC 3D grid:                              159.083   159.083   0.9% |
 Orthonormalize:                            51.537     0.004   0.0% |
  calc_s_matrix:                             8.464     8.464   0.0% |
  inverse-cholesky:                          0.895     0.895   0.0% |
  projections:                              28.199    28.199   0.2% |
  rotate_psi_s:                             13.976    13.976   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      72.593    72.593   0.4% |
-------------------------------------------------------------------
Total:                                             16952.670 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 04:24:52 2023
