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

User:   lacmarco@node047.cluster
Date:   Wed Mar 22 18:09:03 2023
Arch:   x86_64
Pid:    75586
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 ...

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

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

Reference energy: -10243855.690308

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: 225.89 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 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 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 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 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 Au     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 Au     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 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 Au    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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 18:12:35  -174.725620
iter:   2 18:13:48  -162.503238  -1.29  -1.20
iter:   3 18:15:01  -157.587527  -1.56  -1.27
iter:   4 18:16:14  -193.671432  -0.77  -1.30
iter:   5 18:17:27  -148.596497  -0.89  -1.27
iter:   6 18:18:40  -140.079566  -1.77  -1.72
iter:   7 18:19:53  -137.205453  -2.23  -1.79
iter:   8 18:21:05  -137.052630  -1.79  -1.85
iter:   9 18:22:19  -134.937698  -2.71  -1.90
iter:  10 18:23:33  -134.778354  -2.85  -2.02
iter:  11 18:24:47  -134.633485c -2.80  -2.09
iter:  12 18:25:51  -134.818535c -3.13  -2.21
iter:  13 18:26:55  -134.604625c -3.03  -2.28
iter:  14 18:28:03  -134.387669  -3.21  -2.36
iter:  15 18:29:10  -134.375262c -3.43  -2.64
iter:  16 18:30:18  -134.361220c -4.07  -2.80
iter:  17 18:31:25  -134.342667c -4.38  -2.81
iter:  18 18:32:33  -134.333677c -4.16  -2.97
iter:  19 18:33:40  -134.332606c -4.56  -3.06
iter:  20 18:34:49  -134.332423c -5.01  -3.10
iter:  21 18:35:56  -134.332763c -4.95  -3.14
iter:  22 18:37:03  -134.332475c -5.42  -3.24
iter:  23 18:38:11  -134.337330c -5.10  -3.32
iter:  24 18:39:18  -134.334292c -5.14  -3.24
iter:  25 18:40:25  -134.332606c -5.48  -3.48
iter:  26 18:41:33  -134.332337c -6.13  -3.88
iter:  27 18:42:38  -134.332302c -6.43  -4.02c
iter:  28 18:43:47  -134.332109c -6.24  -4.12c
iter:  29 18:44:54  -134.332115c -6.89  -4.26c
iter:  30 18:46:00  -134.332034c -7.05  -4.32c
iter:  31 18:47:07  -134.332114c -7.08  -4.34c
iter:  32 18:48:14  -134.332055c -7.24  -4.41c
iter:  33 18:49:20  -134.332056c -7.67c -4.56c

Converged after 33 iterations.

Dipole moment: (-156.121748, 1.529334, 0.047296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -228.066997
Potential:      +29.889854
External:        +0.000000
XC:             +68.484812
Entropy (-ST):   -2.576800
Local:           -3.351325
--------------------------
Free energy:   -135.620456
Extrapolated:  -134.332056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47015    1.48445
  0   350     -0.45154    1.41013
  0   351     -0.42990    1.31630
  0   352     -0.41386    1.24241

  1   349     -0.41249    1.23597
  1   350     -0.38974    1.12609
  1   351     -0.38073    1.08152
  1   352     -0.37044    1.03026


Fermi level: -0.36439

No gap

Forces in eV/Ang:
  0 Au    0.05804    0.01734   -0.04877
  1 Pd   -0.07507   -0.04685    0.24769
  2 Pd    0.07542    0.16318    0.14247
  3 Au    0.16053   -0.02872   -0.55676
  4 Pd   -0.22857    0.10008   -0.26558
  5 Pd    0.11704    0.21338   -0.13770
  6 Au   -0.15460    0.26089   -0.18899
  7 Pd   -0.17286   -0.05617   -0.04808
  8 Pd    0.28412    0.03036    0.26125
  9 Pd   -0.01291   -0.13154    0.20210
 10 Pd   -0.21382   -0.00725   -0.01866
 11 Pd    0.14846    0.37600    0.26021
 12 Au   -0.18940   -0.18847   -0.05576
 13 Pd    0.01262   -0.00493   -0.08860
 14 Pd    0.24389   -0.17042   -0.27239
 15 Pd    0.10232    0.00108   -0.16219
 16 Pd    0.11933   -0.20460   -0.19185
 17 Pd    0.00121    0.24057    0.19433
 18 Pd   -0.00505   -0.16458    0.32049
 19 Au   -0.14364    0.19641    0.61317
 20 Pd   -0.02166   -0.30129   -0.05942
 21 Au   -0.15773    0.12391    0.39788
 22 Pd   -0.08449   -0.15689   -0.37963
 23 Au    0.05863   -0.09322   -0.10853
 24 Pd    0.09440    0.09396    0.28337
 25 Pd    0.07560   -0.20270    0.31463
 26 Pd   -0.09187   -0.09616    0.05097
 27 Pd    0.04711   -0.15037    0.20989
 28 Au    0.05324   -0.06236   -0.77474
 29 Pd   -0.24585    0.00045   -0.41921
 30 Pd    0.07615    0.00151   -0.03102
 31 Pd    0.15611   -0.09981   -0.28821
 32 Pd   -0.11101   -0.04056   -0.01344
 33 Pd    0.16713   -0.13855   -0.08021
 34 Au   -0.28146   -0.04766    0.16625
 35 Pd   -0.31003    0.12583    0.13012
 36 Au    0.21947   -0.03032    0.04867
 37 Pd    0.14458    0.00653   -0.02348
 38 Pd    0.13993   -0.02670    0.09782
 39 Pd   -0.11091   -0.10251    0.14781
 40 Pd   -0.13621   -0.03395    0.37858
 41 Pd   -0.04481    0.02986    0.34087
 42 Pd   -0.04897    0.14177    0.32185
 43 Pd    0.11307   -0.05404    0.32870
 44 Pd    0.10659    0.22120   -0.26286
 45 Pd    0.01883   -0.01230   -0.34159
 46 Pd    0.05060    0.30790   -0.62687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.286690    0.001734    9.995123    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068565    2.193960   10.024769    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595649    4.047167   10.833634    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.808973    1.829332   10.763711    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258029    3.674416   11.612215    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497404    1.487101   11.625003    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.958205    3.324057   12.439261    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161193    1.093706   12.453352    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718926    2.934563   13.303672    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894036    0.719728   13.297757    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361910    2.564361   14.095067    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602953    0.404041   14.122954    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.057132    2.179798   14.910743    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282147   -0.000493   14.907460    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817309    1.815163   15.708467    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598339    4.030958   15.719487    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497633    1.445303   16.535908    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281007    3.688465   16.574526    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177974    1.082865   17.406528    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.959301    3.317609   17.435797    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893161    0.702752   18.187924    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.674740    2.943918   18.233654    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579658    0.350752   18.975290    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389156    2.555764   19.002400    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880698    4.406686   10.028337    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674005    6.575665   10.031463    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169292    8.418523   10.824484    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388004    6.214458   10.840376    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.876582    8.055463   11.561299    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051487    5.863098   11.596852    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.571652    7.695408   12.455058    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.784462    5.486632   12.429339    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269785    7.324761   13.276202    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502413    5.116317   13.269526    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.945519    6.957610   14.113558    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.147476    4.776314   14.109946    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.688392    6.592903   14.921187    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885716    4.397943   14.913972    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.397286    6.226824   15.745489    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167388    8.417888   15.750488    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.062451    5.859658   16.592951    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.866778    8.064685   16.589180    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763954    5.510790   17.406665    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575344    7.689853   17.407350    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496358    5.152291   18.167580    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282769    7.327587   18.159707    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.978725    6.993165   18.950566    ( 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 18:51:04  -140.667786  -1.41
iter:   2 18:52:17  -153.805949  -1.47  -1.88
iter:   3 18:53:29  -138.657842  -1.79  -1.64
iter:   4 18:54:41  -135.381250  -2.49  -2.00
iter:   5 18:55:52  -134.997465  -2.85  -2.35
iter:   6 18:57:04  -134.792196  -3.53  -2.43
iter:   7 18:58:16  -134.751447c -3.30  -2.61
iter:   8 18:59:28  -134.703749c -4.06  -2.68
iter:   9 19:00:40  -134.693331c -3.69  -2.82
iter:  10 19:01:51  -134.690317c -4.33  -2.96
iter:  11 19:03:03  -134.684812c -4.70  -3.02
iter:  12 19:04:15  -134.682699c -4.70  -3.12
iter:  13 19:05:26  -134.683422c -4.79  -3.23
iter:  14 19:06:26  -134.683649c -4.96  -3.36
iter:  15 19:07:23  -134.682544c -5.40  -3.42
iter:  16 19:08:20  -134.682547c -5.49  -3.59
iter:  17 19:09:17  -134.681898c -5.42  -3.50
iter:  18 19:10:25  -134.680981c -5.72  -3.73
iter:  19 19:11:43  -134.680986c -6.16  -3.96
iter:  20 19:13:00  -134.680916c -6.53  -4.02c
iter:  21 19:14:17  -134.680965c -6.57  -4.05c
iter:  22 19:15:34  -134.680796c -6.73  -4.13c
iter:  23 19:16:52  -134.680935c -6.76  -4.14c
iter:  24 19:18:09  -134.680832c -7.13  -4.23c
iter:  25 19:19:26  -134.680856c -7.34  -4.36c
iter:  26 19:20:43  -134.680855c -7.38  -4.41c
iter:  27 19:22:02  -134.680914c -7.40c -4.45c

Converged after 27 iterations.

Dipole moment: (-159.594032, 0.483158, 0.046500) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.669884
Potential:      +35.305384
External:        +0.000000
XC:             +69.297918
Entropy (-ST):   -2.567438
Local:           -3.330614
--------------------------
Free energy:   -135.964633
Extrapolated:  -134.680914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48039    1.49609
  0   350     -0.45707    1.40325
  0   351     -0.43508    1.30731
  0   352     -0.41832    1.22960

  1   349     -0.42072    1.24093
  1   350     -0.40097    1.14598
  1   351     -0.38878    1.08588
  1   352     -0.37605    1.02241


Fermi level: -0.37157

No gap

Forces in eV/Ang:
  0 Au    0.00497   -0.05662   -0.05167
  1 Pd   -0.04124   -0.03556    0.15678
  2 Pd    0.03133   -0.00605    0.04612
  3 Au    0.07499   -0.00231   -0.17093
  4 Pd   -0.07780    0.00457   -0.16249
  5 Pd   -0.00921    0.07261   -0.12184
  6 Au   -0.03329    0.00042    0.09801
  7 Pd   -0.06538    0.03391   -0.00297
  8 Pd   -0.06203   -0.01481   -0.08815
  9 Pd    0.07272   -0.00049   -0.11546
 10 Pd    0.06982    0.03945    0.00649
 11 Pd    0.01319   -0.13777   -0.09011
 12 Au   -0.02271    0.09238    0.12895
 13 Pd    0.02665   -0.06323    0.01425
 14 Pd   -0.03788    0.05226    0.09460
 15 Pd    0.03248   -0.02204    0.10348
 16 Pd    0.11092    0.00371    0.02864
 17 Pd    0.06910    0.00421    0.11768
 18 Pd    0.02533   -0.01350    0.16696
 19 Au   -0.04569   -0.02979    0.24989
 20 Pd   -0.06438    0.03627   -0.07630
 21 Au   -0.05429    0.05343    0.11278
 22 Pd    0.00564   -0.00634   -0.20567
 23 Au   -0.05161   -0.06420   -0.13827
 24 Pd    0.06800    0.04257    0.07367
 25 Pd    0.16652   -0.12602    0.08079
 26 Pd   -0.03304   -0.00444    0.06708
 27 Pd    0.00395   -0.01999    0.06251
 28 Au   -0.02098    0.02281   -0.24396
 29 Pd   -0.10573    0.06300   -0.19579
 30 Pd   -0.07963    0.04987    0.02040
 31 Pd   -0.01650    0.07953    0.09349
 32 Pd   -0.06664    0.00212    0.02515
 33 Pd    0.05229   -0.00296    0.02077
 34 Au    0.11326   -0.01988   -0.06523
 35 Pd   -0.06633   -0.04624    0.05655
 36 Au   -0.03360    0.06089    0.01450
 37 Pd   -0.03993   -0.04671    0.07742
 38 Pd    0.00872    0.03142   -0.04253
 39 Pd   -0.06623   -0.00539    0.03490
 40 Pd   -0.00006   -0.12711    0.14931
 41 Pd    0.05788   -0.05866   -0.13026
 42 Pd    0.03338    0.02545    0.14067
 43 Pd    0.06624   -0.03494    0.17112
 44 Pd    0.01855    0.05237   -0.13275
 45 Pd   -0.02840   -0.02144   -0.09656
 46 Pd    0.00019    0.13499   -0.23542

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288457   -0.004979    9.987719    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061942    2.188602   10.049205    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601045    4.049640   10.842198    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.821492    1.828477   10.731401    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243814    3.676965   11.586715    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498570    1.500370   11.607096    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951000    3.329267   12.447739    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149627    1.096822   12.452032    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716813    2.933317   13.297851    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902844    0.717066   13.287363    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366384    2.569135   14.095507    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607533    0.394306   14.116869    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.050557    2.187584   14.925711    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285718   -0.008471   14.907484    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817411    1.818306   15.714871    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604409    4.028233   15.729176    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513815    1.441720   16.535684    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289643    3.693746   16.593035    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181031    1.077928   17.433672    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.950767    3.317779   17.479063    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884710    0.701315   18.177240    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.664855    2.953026   18.255576    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578690    0.346860   18.942153    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383883    2.545920   18.983022    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891040    4.413849   10.043121    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696251    6.555952   10.047753    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.163357    8.416068   10.833851    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389428    6.208993   10.852317    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.875020    8.057072   11.515578    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.033449    5.870958   11.564164    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.563234    7.701653   12.456987    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785492    5.494569   12.435292    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.259285    7.324223   13.279071    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.512234    5.113208   13.270529    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954070    6.954190   14.108716    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.133080    4.773039   14.119566    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.688544    6.599891   14.923956    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883599    4.392250   14.923157    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.401139    6.230212   15.742122    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156942    8.415190   15.757759    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.059751    5.843146   16.619044    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873105    8.057964   16.579686    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767147    5.516764   17.430560    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585835    7.684430   17.435175    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500777    5.163192   18.145838    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279602    7.324671   18.140919    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.979749    7.016076   18.908832    ( 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 19:23:58  -136.964738  -1.93
iter:   2 19:25:18  -147.957305  -1.77  -2.08
iter:   3 19:26:37  -135.801543  -2.23  -1.74
iter:   4 19:27:56  -134.912494  -2.86  -2.30
iter:   5 19:29:15  -134.825084  -3.46  -2.67
iter:   6 19:30:34  -134.819329c -3.91  -2.81
iter:   7 19:31:53  -134.788380c -4.31  -2.88
iter:   8 19:33:13  -134.783740c -4.32  -3.07
iter:   9 19:34:33  -134.781568c -4.62  -3.21
iter:  10 19:35:52  -134.782442c -5.18  -3.35
iter:  11 19:37:12  -134.781233c -5.14  -3.39
iter:  12 19:38:31  -134.780731c -5.27  -3.49
iter:  13 19:39:47  -134.780773c -5.55  -3.67
iter:  14 19:40:52  -134.780759c -5.85  -3.74
iter:  15 19:42:06  -134.780624c -6.03  -3.86
iter:  16 19:43:19  -134.780356c -5.84  -3.80
iter:  17 19:44:33  -134.780131c -6.42  -4.10c
iter:  18 19:45:50  -134.780172c -6.50  -4.11c
iter:  19 19:47:05  -134.780090c -6.93  -4.22c
iter:  20 19:48:22  -134.780096c -6.87  -4.32c
iter:  21 19:49:38  -134.780036c -6.96  -4.41c
iter:  22 19:50:54  -134.780100c -7.38  -4.45c
iter:  23 19:52:11  -134.780058c -7.52c -4.58c

Converged after 23 iterations.

Dipole moment: (-158.919585, 1.098000, 0.046553) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.334406
Potential:      +35.721132
External:        +0.000000
XC:             +69.463975
Entropy (-ST):   -2.551536
Local:           -3.354991
--------------------------
Free energy:   -136.055826
Extrapolated:  -134.780058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48745    1.49315
  0   350     -0.46319    1.39604
  0   351     -0.44240    1.30494
  0   352     -0.42549    1.22642

  1   349     -0.42696    1.23341
  1   350     -0.40827    1.14334
  1   351     -0.39736    1.08951
  1   352     -0.38137    1.00983


Fermi level: -0.37941

No gap

Forces in eV/Ang:
  0 Au   -0.01166   -0.06212   -0.02307
  1 Pd    0.00977   -0.01417    0.07455
  2 Pd   -0.02226   -0.04647    0.00128
  3 Au   -0.01858    0.02934   -0.07822
  4 Pd    0.04402   -0.01216   -0.06328
  5 Pd   -0.02645   -0.01651   -0.07186
  6 Au   -0.01266    0.00307    0.08642
  7 Pd   -0.01451    0.03557    0.07543
  8 Pd   -0.06953   -0.03201   -0.04581
  9 Pd    0.02248    0.03463   -0.05761
 10 Pd    0.02357   -0.01555   -0.00121
 11 Pd   -0.02446   -0.03706   -0.11409
 12 Au    0.05058    0.00349    0.10292
 13 Pd    0.01839    0.02037    0.05305
 14 Pd   -0.02447    0.03481    0.06283
 15 Pd   -0.02542   -0.02293    0.04798
 16 Pd    0.02402    0.01431   -0.06850
 17 Pd    0.05181   -0.03596    0.04760
 18 Pd    0.02499    0.00677    0.06050
 19 Au    0.00100   -0.03058    0.15586
 20 Pd   -0.01376    0.10753   -0.04121
 21 Au   -0.01224    0.02461    0.05522
 22 Pd   -0.00697    0.04903   -0.08112
 23 Au   -0.07721   -0.00413   -0.01809
 24 Pd    0.03314   -0.00422    0.04963
 25 Pd    0.13355   -0.06274   -0.01792
 26 Pd   -0.02391    0.04585    0.02362
 27 Pd   -0.02061    0.04614   -0.01376
 28 Au   -0.00999    0.00202   -0.11458
 29 Pd    0.00813   -0.00035   -0.02905
 30 Pd   -0.06754    0.05699   -0.00432
 31 Pd   -0.07310    0.05487    0.14001
 32 Pd    0.04868    0.02547    0.04027
 33 Pd   -0.06474    0.01642    0.06634
 34 Au   -0.02942   -0.04139   -0.09509
 35 Pd    0.07489    0.00419   -0.02053
 36 Au    0.00068   -0.06154    0.07040
 37 Pd   -0.03068   -0.00768    0.11702
 38 Pd   -0.03326   -0.00390   -0.08409
 39 Pd    0.05733    0.02263   -0.11009
 40 Pd    0.03851   -0.08531   -0.06085
 41 Pd    0.03616   -0.00243   -0.26658
 42 Pd    0.04225   -0.03574    0.03005
 43 Pd    0.01436    0.00082    0.04625
 44 Pd   -0.00501   -0.04271   -0.00157
 45 Pd   -0.01559   -0.01966    0.04777
 46 Pd   -0.02322    0.06049    0.01101

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288137   -0.016000    9.981172    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.059995    2.184086   10.071574    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600787    4.045890   10.847183    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825367    1.831949   10.702080    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242106    3.677342   11.565326    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496619    1.505413   11.588781    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944787    3.334596   12.460881    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141323    1.102337   12.461579    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709490    2.928706   13.292218    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909131    0.719443   13.277700    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368934    2.568648   14.095289    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607489    0.389743   14.101543    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.053059    2.188837   14.945095    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289772   -0.008639   14.913933    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.816780    1.822430   15.722983    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604263    4.024012   15.737679    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524565    1.440074   16.523812    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300143    3.693395   16.608811    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185620    1.075174   17.455904    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.946100    3.315778   17.523999    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879385    0.712454   18.166805    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657668    2.961275   18.276000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576394    0.350511   18.914125    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.371749    2.540617   18.972037    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900612    4.416989   10.058804    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.724134    6.537509   10.054872    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156751    8.420498   10.841232    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387601    6.211728   10.857212    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.873639    8.057248   11.473688    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025085    5.873841   11.543161    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551484    7.711993   12.456748    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777387    5.504094   12.453888    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.260948    7.327136   13.285639    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508701    5.112785   13.279303    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.949935    6.946567   14.095454    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.134713    4.773835   14.121743    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.691184    6.593514   14.935418    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880145    4.389127   14.942732    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399494    6.230624   15.730177    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159839    8.416199   15.746695    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.062604    5.824640   16.624514    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880027    8.055460   16.542606    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773709    5.515582   17.447324    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593038    7.681913   17.455753    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.502928    5.163766   18.134541    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276448    7.320687   18.136753    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.977447    7.036587   18.887727    ( 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 19:54:00  -135.426196  -2.16
iter:   2 19:55:14  -141.146585  -2.25  -2.36
iter:   3 19:56:28  -135.092713  -2.69  -1.89
iter:   4 19:57:41  -134.859064  -3.35  -2.59
iter:   5 19:58:54  -134.849419c -3.95  -2.97
iter:   6 20:00:07  -134.841264c -4.28  -3.05
iter:   7 20:01:20  -134.840650c -4.41  -3.18
iter:   8 20:02:33  -134.838283c -4.85  -3.28
iter:   9 20:03:45  -134.837818c -5.10  -3.41
iter:  10 20:04:58  -134.837873c -5.13  -3.54
iter:  11 20:06:11  -134.837477c -5.43  -3.55
iter:  12 20:07:23  -134.836771c -5.76  -3.70
iter:  13 20:08:36  -134.836961c -5.97  -3.81
iter:  14 20:09:49  -134.836632c -6.19  -3.89
iter:  15 20:11:02  -134.836544c -6.09  -3.94
iter:  16 20:12:14  -134.836456c -6.41  -4.20c
iter:  17 20:13:29  -134.836542c -6.74  -4.23c
iter:  18 20:14:42  -134.836450c -7.06  -4.31c
iter:  19 20:15:55  -134.836534c -6.92  -4.39c
iter:  20 20:17:11  -134.836481c -7.19  -4.45c
iter:  21 20:18:26  -134.836526c -7.41c -4.58c

Converged after 21 iterations.

Dipole moment: (-157.351819, 1.904876, 0.044841) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -236.715437
Potential:      +36.792799
External:        +0.000000
XC:             +69.694476
Entropy (-ST):   -2.538137
Local:           -3.339295
--------------------------
Free energy:   -136.105594
Extrapolated:  -134.836526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49344    1.48094
  0   350     -0.47109    1.39056
  0   351     -0.45158    1.30489
  0   352     -0.43421    1.22420

  1   349     -0.43543    1.22995
  1   350     -0.41588    1.13559
  1   351     -0.40611    1.08732
  1   352     -0.38953    1.00467


Fermi level: -0.38860

No gap

Forces in eV/Ang:
  0 Au   -0.00324   -0.00977    0.01115
  1 Pd    0.01651   -0.00945    0.00802
  2 Pd   -0.01583   -0.03327    0.02573
  3 Au   -0.04609    0.00610   -0.00581
  4 Pd    0.03219    0.01513    0.02714
  5 Pd   -0.01553   -0.03996   -0.04289
  6 Au    0.01826   -0.00380    0.06811
  7 Pd   -0.00521    0.00577    0.06986
  8 Pd   -0.04304   -0.00740   -0.00509
  9 Pd    0.01042    0.04756   -0.04072
 10 Pd    0.00566    0.01297   -0.02007
 11 Pd   -0.02504   -0.00704   -0.10220
 12 Au    0.04982    0.00123    0.06999
 13 Pd   -0.01158    0.00935    0.04905
 14 Pd    0.00906    0.02344    0.02158
 15 Pd   -0.01630   -0.05621    0.01415
 16 Pd   -0.01981    0.01494   -0.06992
 17 Pd    0.01390   -0.03570   -0.01378
 18 Pd    0.00209   -0.00629    0.00948
 19 Au   -0.00377    0.01026    0.08919
 20 Pd    0.03364    0.03553   -0.03352
 21 Au    0.01660    0.00207    0.02208
 22 Pd   -0.03624    0.03573   -0.05182
 23 Au   -0.05667    0.01495    0.04517
 24 Pd    0.00773   -0.00050    0.03854
 25 Pd    0.04056   -0.02988   -0.03349
 26 Pd   -0.01361    0.04103    0.00488
 27 Pd    0.00016    0.03125    0.01936
 28 Au   -0.00231   -0.01556   -0.05176
 29 Pd    0.03922   -0.01416    0.02149
 30 Pd   -0.01624    0.01807    0.02169
 31 Pd   -0.03751    0.01933    0.06975
 32 Pd    0.00332    0.02330   -0.01794
 33 Pd   -0.05413    0.00178    0.00334
 34 Au   -0.01353   -0.01097   -0.09715
 35 Pd    0.03677   -0.03099   -0.04240
 36 Au    0.00066   -0.02736    0.03788
 37 Pd   -0.01153   -0.01178    0.10418
 38 Pd    0.01485   -0.01814   -0.00397
 39 Pd    0.06891   -0.01139   -0.04000
 40 Pd    0.03170    0.02199   -0.07720
 41 Pd   -0.01138   -0.00140   -0.12393
 42 Pd   -0.00341    0.00376    0.00895
 43 Pd   -0.01658    0.01475   -0.02478
 44 Pd    0.00717   -0.04831    0.04942
 45 Pd    0.03724   -0.01675    0.01784
 46 Pd   -0.01227    0.03603    0.01122

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288126   -0.022401    9.979137    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.060335    2.179816   10.086110    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599602    4.040546   10.855293    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.822468    1.833733   10.682754    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242815    3.680850   11.556464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494235    1.504250   11.571747    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943602    3.337857   12.476995    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134706    1.105431   12.475374    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700987    2.925919   13.289489    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914590    0.726744   13.266754    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370694    2.571548   14.092004    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605026    0.386701   14.080048    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.059704    2.190270   14.965407    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289993   -0.008876   14.923509    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819082    1.827455   15.729228    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603291    4.013061   15.743999    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528671    1.440350   16.507942    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307522    3.689649   16.616282    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188030    1.071566   17.471502    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.941628    3.317653   17.564227    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881252    0.720144   18.155617    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.655332    2.966650   18.292285    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569275    0.355950   18.888374    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.357922    2.538891   18.971315    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.907452    4.419796   10.074261    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.744477    6.521876   10.056465    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.150838    8.427591   10.846532    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387543    6.215853   10.865256    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.872726    8.054874   11.439260    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.023943    5.874121   11.531366    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543701    7.719493   12.460437    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769648    5.511469   12.471052    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.259350    7.331529   13.285379    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501621    5.111707   13.282498    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.947054    6.941468   14.075293    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.136841    4.768942   14.118165    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.693078    6.588422   14.945934    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877356    4.385077   14.967534    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.402754    6.228432   15.725454    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169200    8.413693   15.738886    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067476    5.818714   16.620866    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881526    8.053160   16.510338    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775704    5.517655   17.460427    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.595322    7.682128   17.465489    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.506135    5.159378   18.133264    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280858    7.316065   18.132943    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.975168    7.054974   18.871484    ( 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 20:20:14  -134.934462  -2.32
iter:   2 20:21:30  -134.954826  -3.16  -2.79
iter:   3 20:22:44  -135.018542c -3.53  -2.75
iter:   4 20:24:00  -134.868856c -3.96  -2.62
iter:   5 20:25:15  -134.864559c -4.36  -3.14
iter:   6 20:26:30  -134.862835c -4.47  -3.22
iter:   7 20:27:45  -134.862057c -4.76  -3.36
iter:   8 20:29:00  -134.861889c -5.06  -3.47
iter:   9 20:30:14  -134.865383c -5.11  -3.60
iter:  10 20:31:30  -134.862203c -5.33  -3.34
iter:  11 20:32:44  -134.860968c -5.69  -3.64
iter:  12 20:34:00  -134.860896c -5.88  -3.83
iter:  13 20:35:14  -134.860754c -6.16  -3.91
iter:  14 20:36:25  -134.860731c -6.23  -4.00c
iter:  15 20:37:23  -134.860662c -6.26  -4.12c
iter:  16 20:38:22  -134.860740c -6.57  -3.99
iter:  17 20:39:21  -134.860591c -6.88  -4.21c
iter:  18 20:40:24  -134.860601c -7.06  -4.35c
iter:  19 20:41:46  -134.860582c -7.06  -4.43c
iter:  20 20:43:08  -134.860608c -7.27  -4.52c
iter:  21 20:44:29  -134.860587c -7.49c -4.59c

Converged after 21 iterations.

Dipole moment: (-156.695985, 2.429716, 0.043650) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -237.029640
Potential:      +36.995579
External:        +0.000000
XC:             +69.776840
Entropy (-ST):   -2.529323
Local:           -3.338704
--------------------------
Free energy:   -136.125248
Extrapolated:  -134.860587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49873    1.47238
  0   350     -0.47828    1.38922
  0   351     -0.45928    1.30579
  0   352     -0.44181    1.22462

  1   349     -0.44263    1.22850
  1   350     -0.42245    1.13096
  1   351     -0.41351    1.08683
  1   352     -0.39634    1.00119


Fermi level: -0.39610

No gap

Forces in eV/Ang:
  0 Au    0.00058    0.01791    0.03148
  1 Pd    0.00231    0.01134   -0.00840
  2 Pd   -0.00799   -0.02182    0.02687
  3 Au   -0.02967   -0.00897    0.03523
  4 Pd    0.02334    0.00210    0.06282
  5 Pd   -0.00504   -0.02947   -0.01633
  6 Au    0.01807   -0.01383    0.01729
  7 Pd    0.00569    0.00657    0.03682
  8 Pd   -0.00394    0.01242    0.01526
  9 Pd   -0.00963    0.02130   -0.00284
 10 Pd   -0.00993    0.00505   -0.03694
 11 Pd   -0.01704    0.01583   -0.06023
 12 Au    0.02527   -0.03005    0.03588
 13 Pd   -0.00200    0.00190    0.02118
 14 Pd    0.01949   -0.00642   -0.01477
 15 Pd    0.00155   -0.01172   -0.00499
 16 Pd   -0.03330    0.00618   -0.02765
 17 Pd   -0.00875   -0.02222   -0.02785
 18 Pd   -0.01857    0.00028   -0.01551
 19 Au   -0.01319    0.04404    0.03828
 20 Pd    0.03029    0.01171   -0.02679
 21 Au   -0.00276    0.01374   -0.00585
 22 Pd   -0.03130    0.01950   -0.03263
 23 Au   -0.01029    0.00616    0.03856
 24 Pd   -0.01014   -0.00320    0.02134
 25 Pd   -0.02310    0.00257   -0.02095
 26 Pd    0.00003    0.00940   -0.01369
 27 Pd    0.01431    0.01399    0.01641
 28 Au    0.00937   -0.02210   -0.01976
 29 Pd    0.03375   -0.00814    0.03388
 30 Pd    0.00779   -0.02404    0.00818
 31 Pd    0.01719   -0.01316   -0.00046
 32 Pd   -0.00952    0.00793   -0.01117
 33 Pd   -0.03310    0.00635    0.00085
 34 Au   -0.01601    0.01230   -0.05940
 35 Pd   -0.00402   -0.00615   -0.02828
 36 Au    0.00929   -0.02462    0.00182
 37 Pd    0.00651    0.01396    0.05770
 38 Pd    0.02034   -0.03983    0.01827
 39 Pd    0.03857   -0.00868   -0.02836
 40 Pd    0.02316    0.03916   -0.07798
 41 Pd   -0.01953    0.01026   -0.03087
 42 Pd   -0.01331    0.01375    0.00059
 43 Pd   -0.01863    0.00252   -0.05489
 44 Pd    0.00914   -0.02123    0.04495
 45 Pd    0.03640   -0.00999   -0.00168
 46 Pd    0.00193   -0.00266    0.01076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288192   -0.022483    9.982184    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.060332    2.179914   10.090569    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598436    4.036100   10.861251    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818555    1.833132   10.680447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245567    3.681895   11.560610    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492809    1.500777   11.563890    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.945195    3.336954   12.484380    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133123    1.107608   12.483938    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697630    2.926580   13.289902    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915369    0.731379   13.262537    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370443    2.573076   14.086341    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602230    0.386827   14.065584    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064619    2.187275   14.976795    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290228   -0.009103   14.928977    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.821821    1.828345   15.729845    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603467    4.008721   15.746005    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526481    1.441228   16.500278    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309093    3.685767   16.615911    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186516    1.070619   17.475253    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.938315    3.323604   17.582504    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884951    0.724485   18.148406    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.653652    2.970538   18.296973    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563441    0.360009   18.875314    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.352395    2.538591   18.974726    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.908615    4.420426   10.081903    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.748683    6.516862   10.054891    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.148944    8.430675   10.846743    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389350    6.218729   10.869862    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.873546    8.051567   11.425027    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.027066    5.873703   11.530832    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541729    7.718876   12.462453    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769610    5.512478   12.476643    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.257433    7.333762   13.284447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495687    5.112340   13.284071    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.944848    6.941409   14.061569    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.136526    4.766780   14.114066    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.694618    6.583984   14.949282    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877088    4.385580   14.982480    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.406090    6.222823   15.725774    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176198    8.412060   15.732801    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071889    5.820630   16.610782    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880087    8.053485   16.495755    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775023    5.519991   17.465274    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594190    7.682123   17.462579    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.508286    5.155890   18.137495    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286299    7.313319   18.131095    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.974771    7.060725   18.866683    ( 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 20:46:28  -134.916147  -2.89
iter:   2 20:47:50  -134.991301  -3.50  -2.88
iter:   3 20:49:12  -134.977400c -3.78  -2.68
iter:   4 20:50:34  -134.870589c -4.31  -2.73
iter:   5 20:51:56  -134.868722c -4.96  -3.31
iter:   6 20:53:18  -134.867809c -5.04  -3.41
iter:   7 20:54:40  -134.867603c -5.25  -3.57
iter:   8 20:56:02  -134.867651c -5.53  -3.73
iter:   9 20:57:24  -134.867958c -5.83  -3.85
iter:  10 20:58:46  -134.867628c -5.99  -3.85
iter:  11 21:00:07  -134.867455c -5.99  -3.83
iter:  12 21:01:28  -134.867344c -6.30  -4.14c
iter:  13 21:02:50  -134.867281c -6.73  -4.27c
iter:  14 21:04:11  -134.867211c -6.81  -4.37c
iter:  15 21:05:18  -134.867178c -6.85  -4.49c
iter:  16 21:06:29  -134.867343c -7.23  -4.57c
iter:  17 21:07:42  -134.867204c -7.38  -4.35c
iter:  18 21:08:56  -134.867221c -7.76c -4.65c

Converged after 18 iterations.

Dipole moment: (-156.689133, 2.519857, 0.040722) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -237.057869
Potential:      +37.028292
External:        +0.000000
XC:             +69.752166
Entropy (-ST):   -2.527344
Local:           -3.326137
--------------------------
Free energy:   -136.130893
Extrapolated:  -134.867221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50043    1.47030
  0   350     -0.48113    1.39184
  0   351     -0.46149    1.30568
  0   352     -0.44432    1.22598

  1   349     -0.44518    1.23004
  1   350     -0.42459    1.13052
  1   351     -0.41596    1.08789
  1   352     -0.39881    1.00241


Fermi level: -0.39833

No gap

Forces in eV/Ang:
  0 Au    0.00244    0.01955    0.03026
  1 Pd   -0.00998    0.02117   -0.00841
  2 Pd    0.00674    0.00357    0.00972
  3 Au   -0.00974   -0.01216    0.04340
  4 Pd    0.00219   -0.00041    0.05176
  5 Pd    0.00332   -0.00970    0.01073
  6 Au    0.00994   -0.00577    0.01048
  7 Pd    0.01326   -0.00590   -0.00073
  8 Pd    0.01812    0.01561    0.02574
  9 Pd   -0.01850   -0.01073    0.01442
 10 Pd   -0.01005   -0.00639   -0.00695
 11 Pd    0.00631    0.00719    0.00013
 12 Au    0.00084   -0.00580    0.00447
 13 Pd   -0.00472   -0.01212   -0.00952
 14 Pd    0.01319   -0.00402   -0.02820
 15 Pd    0.01300    0.01686   -0.00435
 16 Pd   -0.01703    0.00484    0.00330
 17 Pd   -0.01709   -0.00399   -0.02617
 18 Pd   -0.01491   -0.00278   -0.01846
 19 Au   -0.02241    0.04033    0.00785
 20 Pd   -0.00400   -0.00329   -0.01450
 21 Au   -0.00735    0.02188   -0.01559
 22 Pd   -0.00578    0.00142   -0.00139
 23 Au    0.00912   -0.00391    0.01312
 24 Pd   -0.01629   -0.00859    0.00092
 25 Pd   -0.02702    0.00864   -0.00800
 26 Pd    0.00819   -0.01135   -0.00896
 27 Pd    0.00664   -0.01188    0.00260
 28 Au    0.00640   -0.01133   -0.00032
 29 Pd    0.00859   -0.00693    0.02351
 30 Pd    0.01935   -0.02518    0.00290
 31 Pd    0.02743   -0.02668   -0.03036
 32 Pd   -0.01432   -0.00314    0.00731
 33 Pd    0.01040    0.00635    0.00034
 34 Au    0.00625    0.01537   -0.02063
 35 Pd   -0.01231   -0.00190   -0.00103
 36 Au   -0.00017    0.00655   -0.01286
 37 Pd    0.00638    0.00739   -0.01421
 38 Pd    0.00804   -0.01683    0.02102
 39 Pd   -0.01505   -0.01394   -0.00084
 40 Pd   -0.00014    0.02984   -0.04141
 41 Pd   -0.00406   -0.00175    0.02483
 42 Pd   -0.00079    0.01696   -0.00302
 43 Pd   -0.00058   -0.01058   -0.04113
 44 Pd    0.00611    0.00904    0.02338
 45 Pd    0.00724    0.00285   -0.01593
 46 Pd    0.00631   -0.01939    0.00640

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288307   -0.019639    9.986508    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.059692    2.182729   10.087880    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598683    4.035667   10.862266    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.816145    1.831648   10.688416    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247181    3.681613   11.569130    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492820    1.498217   11.565787    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947284    3.335239   12.485738    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135473    1.107059   12.484600    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699083    2.928579   13.292678    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912875    0.731011   13.264050    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369437    2.572429   14.084796    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602088    0.387505   14.064198    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065767    2.186143   14.977381    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289490   -0.010127   14.928487    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.823155    1.827948   15.726767    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604517    4.010402   15.745339    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523051    1.442421   16.500690    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306644    3.684230   16.611323    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184354    1.070862   17.471131    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.936273    3.328480   17.580839    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885588    0.724806   18.146897    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.653537    2.972486   18.293375    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562376    0.360932   18.876656    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.353419    2.538868   18.977914    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906007    4.419013   10.081176    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.743971    6.519156   10.052374    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.150293    8.429844   10.844985    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390288    6.218178   10.869671    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.874394    8.049961   11.428220    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.029866    5.872540   11.536207    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544253    7.715283   12.462959    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772736    5.509169   12.473455    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.256157    7.333637   13.284773    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495527    5.113526   13.284071    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.945610    6.943664   14.058144    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.136079    4.766254   14.112770    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.694297    6.584149   14.947531    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877742    4.386880   14.981668    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.407050    6.220106   15.728548    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175902    8.410661   15.731838    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072683    5.825540   16.603127    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878999    8.053698   16.498054    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774510    5.521672   17.463343    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593053    7.681366   17.455187    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.508758    5.155631   18.142291    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287994    7.313579   18.130636    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.975404    7.056957   18.870386    ( 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 21:10:45  -134.939561  -3.40
iter:   2 21:12:00  -135.562343  -3.29  -2.81
iter:   3 21:13:15  -134.908424  -3.58  -2.33
iter:   4 21:14:29  -134.871157  -4.56  -2.92
iter:   5 21:15:44  -134.869204c -5.39  -3.46
iter:   6 21:16:59  -134.869067c -5.54  -3.68
iter:   7 21:18:14  -134.869098c -5.71  -3.82
iter:   8 21:19:28  -134.869273c -6.08  -3.96
iter:   9 21:20:44  -134.869172c -6.24  -4.05c
iter:  10 21:21:58  -134.869291c -6.51  -4.25c
iter:  11 21:23:12  -134.869118c -6.84  -4.20c
iter:  12 21:24:27  -134.869097c -7.03  -4.40c
iter:  13 21:25:41  -134.869090c -7.27  -4.49c
iter:  14 21:26:57  -134.869081c -7.33  -4.60c
iter:  15 21:28:21  -134.869115c -7.51c -4.74c

Converged after 15 iterations.

Dipole moment: (-156.886534, 2.366095, 0.039246) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -236.733432
Potential:      +36.776636
External:        +0.000000
XC:             +69.692237
Entropy (-ST):   -2.529941
Local:           -3.339586
--------------------------
Free energy:   -136.134085
Extrapolated:  -134.869115

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49984    1.47270
  0   350     -0.48051    1.39429
  0   351     -0.46033    1.30584
  0   352     -0.44318    1.22624

  1   349     -0.44460    1.23295
  1   350     -0.42377    1.13240
  1   351     -0.41502    1.08916
  1   352     -0.39774    1.00304


Fermi level: -0.39714

No gap

Forces in eV/Ang:
  0 Au    0.00284    0.00522    0.01611
  1 Pd   -0.00808    0.01561    0.01208
  2 Pd    0.00664    0.00128    0.00136
  3 Au    0.00009   -0.00328    0.02632
  4 Pd   -0.00316   -0.00290    0.02164
  5 Pd   -0.00306    0.00172    0.00571
  6 Au    0.00164   -0.00248    0.00578
  7 Pd    0.00596   -0.00142   -0.00012
  8 Pd    0.01076    0.00152    0.01100
  9 Pd   -0.00501   -0.01140    0.00547
 10 Pd    0.00183   -0.01130    0.00735
 11 Pd    0.00740   -0.00605   -0.00067
 12 Au   -0.00764    0.00481    0.00279
 13 Pd   -0.00210   -0.00314   -0.00962
 14 Pd    0.00090    0.00245   -0.00920
 15 Pd    0.00784    0.01523    0.00876
 16 Pd   -0.00041    0.00187    0.00460
 17 Pd   -0.00735    0.00274    0.00207
 18 Pd   -0.00619   -0.00135    0.00152
 19 Au   -0.01747    0.02200    0.01215
 20 Pd   -0.01093    0.00594   -0.01269
 21 Au   -0.00895    0.01433   -0.00504
 22 Pd   -0.00059    0.00252   -0.00965
 23 Au    0.00586   -0.00462   -0.00400
 24 Pd   -0.00591   -0.01019    0.00414
 25 Pd    0.00090   -0.00471    0.00099
 26 Pd    0.00406   -0.00973   -0.00133
 27 Pd    0.00201   -0.01172   -0.00175
 28 Au    0.00364   -0.00389   -0.00561
 29 Pd   -0.00652   -0.00234    0.00271
 30 Pd    0.00161   -0.00898   -0.00110
 31 Pd    0.00979   -0.00721   -0.01108
 32 Pd   -0.00405   -0.00702    0.00597
 33 Pd    0.01517    0.00290    0.00737
 34 Au    0.01708    0.00318   -0.00793
 35 Pd   -0.00227    0.00063    0.00977
 36 Au   -0.00823    0.00819   -0.01431
 37 Pd    0.00088    0.00347   -0.00837
 38 Pd   -0.00250   -0.00517    0.00675
 39 Pd   -0.01476   -0.00655   -0.00159
 40 Pd   -0.00081    0.00482   -0.01194
 41 Pd   -0.00047   -0.00239    0.00178
 42 Pd    0.00422    0.00792    0.00610
 43 Pd    0.00821   -0.00485   -0.01016
 44 Pd    0.00703    0.00841    0.01099
 45 Pd   -0.00174    0.00399   -0.01077
 46 Pd   -0.00086   -0.00207   -0.01345

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    41.636    41.635   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    158.003   158.003   1.3% ||
Hamiltonian:                                23.121     0.149   0.0% |
 Atomic:                                     2.804     1.546   0.0% |
  XC Correction:                             1.258     1.258   0.0% |
 Calculate atomic Hamiltonians:             13.987    13.987   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 6.104     6.104   0.1% |
LCAO initialization:                       124.111     0.396   0.0% |
 LCAO eigensolver:                           6.850     0.002   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.051     0.051   0.0% |
  Orbital Layouts:                           0.459     0.459   0.0% |
  Potential matrix:                          6.199     6.199   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                             115.388   115.388   1.0% |
 Set positions (LCAO WFS):                   1.477     0.299   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.850     0.850   0.0% |
  ST tci:                                    0.255     0.255   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.833     0.833   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                               11578.169   367.644   3.1% ||
 Davidson:                                9761.046  1763.254  14.7% |-----|
  Apply H:                                1022.574  1001.350   8.4% |--|
   HMM T:                                   21.224    21.224   0.2% |
  Subspace diag:                          1712.381     0.047   0.0% |
   calc_h_matrix:                         1297.418   271.854   2.3% ||
    Apply H:                              1025.565  1002.222   8.4% |--|
     HMM T:                                 23.342    23.342   0.2% |
   diagonalize:                             26.903    26.903   0.2% |
   rotate_psi:                             388.013   388.013   3.2% ||
  calc. matrices:                         3630.845  1612.975  13.5% |----|
   Apply H:                               2017.870  1975.882  16.5% |------|
    HMM T:                                  41.988    41.988   0.4% |
  diagonalize:                             944.865   944.865   7.9% |--|
  rotate_psi:                              687.127   687.127   5.7% |-|
 Density:                                  927.533     0.010   0.0% |
  Atomic density matrices:                   2.390     2.390   0.0% |
  Mix:                                     373.399   373.399   3.1% ||
  Multipole moments:                         0.137     0.137   0.0% |
  Pseudo density:                          551.598   551.588   4.6% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              487.220     2.996   0.0% |
  Atomic:                                   58.547    32.369   0.3% |
   XC Correction:                           26.179    26.179   0.2% |
  Calculate atomic Hamiltonians:           294.574   294.574   2.5% ||
  Communicate:                               0.042     0.042   0.0% |
  Poisson:                                   1.446     1.446   0.0% |
  XC 3D grid:                              129.614   129.614   1.1% |
 Orthonormalize:                            34.726     0.004   0.0% |
  calc_s_matrix:                             5.792     5.792   0.0% |
  inverse-cholesky:                          0.553     0.553   0.0% |
  projections:                              19.389    19.389   0.2% |
  rotate_psi_s:                              8.987     8.987   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.493    54.493   0.5% |
-------------------------------------------------------------------
Total:                                             11980.434 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 21:28:43 2023
