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

User:   lacmarco@node026.cluster
Date:   Fri Mar 24 00:37:31 2023
Arch:   x86_64
Pid:    55353
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: -10001714.413917

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: 224.58 MiB
  Calculator: 698.01 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: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 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: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 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 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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 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 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 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 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 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 00:41:23  -179.713503
iter:   2 00:42:45  -169.261147  -1.28  -1.20
iter:   3 00:44:06  -178.310832  -1.47  -1.26
iter:   4 00:45:28  -163.824709  -1.35  -1.23
iter:   5 00:46:49  -151.584455  -0.67  -1.32
iter:   6 00:48:09  -145.854414  -1.55  -1.66
iter:   7 00:49:38  -140.587991  -1.95  -1.79
iter:   8 00:51:00  -139.492546  -2.17  -1.85
iter:   9 00:52:20  -142.162199  -2.11  -1.94
iter:  10 00:53:34  -138.806426  -2.61  -1.89
iter:  11 00:54:48  -138.609283  -2.98  -2.11
iter:  12 00:56:05  -138.447833c -3.08  -2.15
iter:  13 00:57:31  -138.266892c -3.03  -2.22
iter:  14 00:58:54  -138.189927c -3.05  -2.33
iter:  15 01:00:20  -138.297734c -3.37  -2.46
iter:  16 01:01:42  -138.213660c -3.59  -2.45
iter:  17 01:03:04  -138.128942c -3.58  -2.50
iter:  18 01:04:26  -138.100426c -4.06  -2.68
iter:  19 01:05:46  -138.087391c -4.14  -2.76
iter:  20 01:07:05  -138.082752c -4.43  -2.92
iter:  21 01:08:30  -138.087538c -4.32  -3.00
iter:  22 01:11:57  -138.083355c -4.68  -3.01
iter:  23 01:13:13  -138.079781c -5.03  -3.14
iter:  24 01:14:38  -138.078523c -4.86  -3.25
iter:  25 01:15:52  -138.078761c -5.27  -3.41
iter:  26 01:17:22  -138.077669c -5.48  -3.47
iter:  27 01:18:50  -138.077257c -6.03  -3.60
iter:  28 01:19:58  -138.077542c -5.81  -3.77
iter:  29 01:21:09  -138.077073c -6.15  -3.88
iter:  30 01:22:31  -138.077150c -6.94  -4.01c
iter:  31 01:23:52  -138.076779c -6.10  -4.14c
iter:  32 01:25:02  -138.076806c -7.00  -4.50c
iter:  33 01:26:28  -138.076793c -7.51c -4.45c

Converged after 33 iterations.

Dipole moment: (-156.768818, 0.549519, -0.104780) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -231.963220
Potential:      +24.525431
External:        +0.000000
XC:             +74.384777
Entropy (-ST):   -2.748055
Local:           -3.649754
--------------------------
Free energy:   -139.450820
Extrapolated:  -138.076793

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41443    1.51532
  0   360     -0.39334    1.43375
  0   361     -0.38838    1.41340
  0   362     -0.37515    1.35710

  1   359     -0.34905    1.23838
  1   360     -0.33130    1.15310
  1   361     -0.32540    1.12417
  1   362     -0.31141    1.05479


Fermi level: -0.30044

No gap

Forces in eV/Ang:
  0 Pd    0.20522   -0.11030    0.38579
  1 Pd   -0.00362   -0.04516    0.40849
  2 Pd   -0.00638    0.25831   -0.22454
  3 Au   -0.18725    0.15504   -0.94567
  4 Pd    0.18576    0.07739   -0.32818
  5 Au    0.49370    0.01543   -0.73279
  6 Pd   -0.41156    0.32857   -0.04570
  7 Pd   -0.10972    0.03144   -0.05019
  8 Au   -0.01966    0.26976    0.38411
  9 Au   -0.41650   -0.22233    0.38744
 10 Pd    0.29733   -0.13079    0.35434
 11 Pd    0.24695   -0.20037    0.52546
 12 Pd   -0.13982    0.09403    0.01847
 13 Pd    0.04170    0.09239   -0.22821
 14 Pd   -0.05673    0.04377    0.27440
 15 Pd   -0.07113    0.02661    0.27362
 16 Pd   -0.04869    0.01917   -0.12508
 17 Pd    0.14062    0.04777   -0.07361
 18 Pd    0.26733    0.00583    0.15214
 19 Pd    0.06684   -0.05844    0.16374
 20 Pd   -0.03289    0.13740   -0.19122
 21 Pd   -0.14717   -0.00663   -0.18676
 22 Pd   -0.12362    0.10054   -0.26752
 23 Au   -0.00036    0.04070    0.01408
 24 Pd    0.02975    0.02246    0.40956
 25 Pd    0.12817   -0.16302    0.35138
 26 Pd   -0.31131   -0.11455   -0.08448
 27 Pd    0.03208    0.08509    0.03775
 28 Au    0.04939   -0.48911   -0.72097
 29 Pd   -0.13105   -0.09766   -0.23757
 30 Pd    0.10808    0.03260   -0.00430
 31 Pd   -0.22096    0.11529   -0.11525
 32 Pd    0.01941   -0.05556    0.04489
 33 Au    0.18914    0.18591    0.00519
 34 Pd    0.02007   -0.24322    0.30811
 35 Pd    0.16146   -0.02898    0.13032
 36 Pd   -0.17516    0.02944   -0.12373
 37 Pd   -0.13378    0.11316    0.03545
 38 Pd    0.12141    0.01093    0.01920
 39 Pd   -0.08296    0.00163    0.10893
 40 Pd   -0.02992   -0.12865   -0.09402
 41 Pd   -0.02975    0.05516   -0.12690
 42 Pd    0.04992   -0.25864    0.14797
 43 Au    0.07669   -0.06487    0.57345
 44 Pd    0.03560    0.02551   -0.11177
 45 Pd   -0.00307   -0.02740   -0.10308
 46 Pd   -0.02970    0.02450   -0.39316
 47 Au   -0.04430    0.00056    0.01560

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301408   -0.011030   10.038579    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075710    2.194129   10.040849    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587469    4.056681   10.796933    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.774195    1.847708   10.724819    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.299462    3.672147   11.605956    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.535070    1.467306   11.565494    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932509    3.330824   12.453589    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167507    1.102467   12.453141    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688547    2.958503   13.315957    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.853677    0.710649   13.316290    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413026    2.552007   14.132367    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612802    0.346404   14.149479    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062090    2.208048   14.918166    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285055    0.009239   14.893498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787248    1.836582   15.763146    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580994    4.033510   15.763068    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480831    1.467680   16.542585    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294948    3.669185   16.547732    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205212    1.099905   17.389694    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980349    3.292123   17.390854    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892039    0.746622   18.174744    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675797    2.930864   18.175190    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575745    0.376494   18.986501    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383256    2.569156   19.014661    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874234    4.399536   10.040956    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679261    6.579633   10.035138    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.147348    8.416684   10.810939    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386501    6.238003   10.823161    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.876197    8.012788   11.566676    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062967    5.853287   11.615017    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.574846    7.698517   12.457730    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746755    5.508142   12.446635    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282827    7.323261   13.282035    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.504614    5.148763   13.278065    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975672    6.938054   14.127744    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194625    4.760833   14.109965    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648928    6.598879   14.903947    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857880    4.408606   14.919865    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395434    6.230587   15.737626    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170183    8.428302   15.746599    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073080    5.850188   16.545691    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.868283    8.067214   16.542403    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773844    5.470749   17.389276    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.571707    7.688771   17.431825    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489260    5.132722   18.182690    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280579    7.326077   18.183558    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.175509    4.766181   18.973937    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.969235    6.962432   19.014813    ( 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 01:28:35  -144.767557  -1.34
iter:   2 01:29:54  -170.287086  -1.44  -1.90
iter:   3 01:31:04  -141.836499  -2.03  -1.51
iter:   4 01:32:21  -139.129869  -2.34  -2.04
iter:   5 01:33:30  -138.696805  -2.85  -2.35
iter:   6 01:34:37  -138.603091  -2.77  -2.51
iter:   7 01:35:47  -138.727544c -3.36  -2.58
iter:   8 01:36:58  -138.464391c -3.63  -2.45
iter:   9 01:38:09  -138.453100c -4.19  -2.82
iter:  10 01:39:20  -138.442498c -4.38  -2.87
iter:  11 01:40:32  -138.437578c -4.72  -2.99
iter:  12 01:41:43  -138.433939c -4.52  -3.08
iter:  13 01:42:54  -138.441422c -4.53  -3.21
iter:  14 01:44:12  -138.440198c -4.89  -3.13
iter:  15 01:45:23  -138.433205c -5.01  -3.15
iter:  16 01:46:33  -138.433907c -5.31  -3.39
iter:  17 01:47:45  -138.432812c -5.30  -3.45
iter:  18 01:48:52  -138.432519c -5.65  -3.68
iter:  19 01:49:54  -138.432441c -5.93  -3.76
iter:  20 01:50:53  -138.433970c -5.86  -3.78
iter:  21 01:51:59  -138.431947c -6.01  -3.57
iter:  22 01:53:11  -138.432235c -6.14  -3.91
iter:  23 01:55:06  -138.431976c -6.26  -3.95
iter:  24 01:56:13  -138.431936c -6.77  -4.07c
iter:  25 01:57:17  -138.431899c -6.90  -4.09c
iter:  26 01:58:28  -138.432004c -6.98  -4.19c
iter:  27 01:59:33  -138.431767c -6.91  -4.08c
iter:  28 02:00:36  -138.431888c -7.10  -4.19c
iter:  29 02:01:38  -138.431834c -7.23  -4.33c
iter:  30 02:02:41  -138.431813c -7.34  -4.46c
iter:  31 02:04:00  -138.431827c -7.52c -4.62c

Converged after 31 iterations.

Dipole moment: (-153.806124, -0.235996, -0.086613) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -240.938644
Potential:      +32.318449
External:        +0.000000
XC:             +75.163418
Entropy (-ST):   -2.751710
Local:           -3.599195
--------------------------
Free energy:   -139.807682
Extrapolated:  -138.431827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42482    1.52145
  0   360     -0.39842    1.41890
  0   361     -0.39214    1.39267
  0   362     -0.37695    1.32657

  1   359     -0.35512    1.22586
  1   360     -0.33975    1.15178
  1   361     -0.32975    1.10264
  1   362     -0.31684    1.03842


Fermi level: -0.30915

No gap

Forces in eV/Ang:
  0 Pd    0.17408   -0.15793    0.07625
  1 Pd   -0.06635   -0.04089    0.18995
  2 Pd    0.03407    0.00667    0.01450
  3 Au    0.12599   -0.12291   -0.10089
  4 Pd   -0.06189    0.12042   -0.16377
  5 Au   -0.25980    0.17569   -0.23927
  6 Pd   -0.00680   -0.01697    0.08740
  7 Pd   -0.00223    0.06820    0.07879
  8 Au    0.01849   -0.20497   -0.15542
  9 Au    0.22407    0.03606   -0.16763
 10 Pd   -0.00463    0.03390   -0.04433
 11 Pd   -0.04450    0.02102   -0.18713
 12 Pd    0.01464    0.06122    0.06535
 13 Pd    0.06508   -0.07698    0.07699
 14 Pd   -0.09079    0.04100    0.01661
 15 Pd    0.02557    0.10153    0.07322
 16 Pd    0.12100   -0.01528    0.05865
 17 Pd    0.04878   -0.03390    0.00899
 18 Pd    0.05157    0.00825    0.09441
 19 Pd    0.00630   -0.00680    0.12542
 20 Pd   -0.01792    0.00884   -0.02902
 21 Pd   -0.02557   -0.00240    0.00414
 22 Pd   -0.12849    0.10608   -0.19012
 23 Au   -0.03132    0.01517   -0.07569
 24 Pd   -0.01637    0.08177    0.18480
 25 Pd    0.19605   -0.12347    0.08680
 26 Pd   -0.00015   -0.03227    0.02705
 27 Pd    0.05175   -0.01527   -0.02075
 28 Au   -0.20302    0.23366   -0.23736
 29 Pd   -0.17007    0.04498   -0.13756
 30 Pd   -0.06410    0.05806    0.07658
 31 Pd   -0.04921   -0.01609    0.09395
 32 Pd    0.05879   -0.07577    0.03517
 33 Au    0.06780   -0.08715    0.02667
 34 Pd   -0.01819   -0.00345   -0.03013
 35 Pd   -0.01124    0.00876   -0.01433
 36 Pd    0.03770   -0.04086    0.06801
 37 Pd   -0.04126   -0.01154    0.06846
 38 Pd   -0.03932    0.05372   -0.00020
 39 Pd   -0.08557   -0.03814    0.11577
 40 Pd    0.05931   -0.02783    0.02845
 41 Pd    0.00694   -0.09959    0.05858
 42 Pd   -0.01683   -0.04411    0.11483
 43 Au    0.00696    0.00566    0.21236
 44 Pd    0.03093   -0.03129   -0.03615
 45 Pd    0.05237    0.00003   -0.03452
 46 Pd   -0.01459    0.01631   -0.25003
 47 Au   -0.02225    0.03002   -0.07892

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324496   -0.030391   10.054870    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068467    2.188769   10.069896    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591016    4.062794   10.793812    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.783895    1.837670   10.694178    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296655    3.686770   11.581414    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.517315    1.486606   11.524350    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923182    3.335851   12.462076    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164975    1.110490   12.460604    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690134    2.941995   13.307189    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.869184    0.709903   13.306272    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.418734    2.552938   14.134976    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613151    0.344491   14.140236    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060752    2.216624   14.925611    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292955    0.002852   14.897049    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776256    1.841924   15.770670    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582270    4.045032   15.776690    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492885    1.466429   16.546309    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303152    3.666521   16.547167    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216364    1.100918   17.403068    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982425    3.290169   17.407820    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889416    0.750446   18.167617    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669962    2.930467   18.171738    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559285    0.390052   18.960380    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379866    2.571645   19.006779    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873086    4.408837   10.069468    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703113    6.562893   10.051850    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.140832    8.410807   10.812097    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392760    6.238130   10.821708    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.855299    8.027814   11.525985    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041861    5.856107   11.595197    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.570179    7.705469   12.465912    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736826    5.508811   12.454377    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289582    7.313917   13.286771    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.515886    5.143231   13.281055    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974127    6.932603   14.130923    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196782    4.761174   14.111138    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649343    6.595080   14.908710    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.850630    4.409722   14.928000    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393722    6.236618   15.738005    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159208    8.424217   15.761378    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078862    5.844496   16.546801    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.868412    8.057609   16.546081    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773068    5.460585   17.404770    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.574060    7.688028   17.466736    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493344    5.129875   18.176451    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286172    7.325508   18.177678    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.173313    4.768455   18.938721    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.965907    6.965686   19.006614    ( 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 02:05:56  -141.650308  -2.01
iter:   2 02:07:17  -166.709151  -1.52  -2.00
iter:   3 02:08:37  -140.974586  -2.09  -1.56
iter:   4 02:09:57  -138.750357  -2.60  -2.16
iter:   5 02:11:21  -138.576591  -3.29  -2.65
iter:   6 02:12:43  -138.585754c -3.67  -2.86
iter:   7 02:14:04  -138.548115c -4.38  -2.87
iter:   8 02:15:23  -138.540461c -4.64  -3.02
iter:   9 02:16:43  -138.537210c -4.36  -3.16
iter:  10 02:18:04  -138.536747c -5.08  -3.39
iter:  11 02:19:23  -138.536258c -5.42  -3.46
iter:  12 02:20:43  -138.536891c -5.23  -3.53
iter:  13 02:22:03  -138.536762c -5.45  -3.60
iter:  14 02:23:25  -138.536307c -5.94  -3.62
iter:  15 02:24:45  -138.535988c -5.86  -3.82
iter:  16 02:26:05  -138.535959c -6.06  -3.92
iter:  17 02:27:27  -138.535802c -6.49  -4.03c
iter:  18 02:28:47  -138.535675c -6.35  -4.07c
iter:  19 02:30:06  -138.535593c -6.52  -4.22c
iter:  20 02:31:31  -138.535681c -7.02  -4.27c
iter:  21 02:32:51  -138.535593c -7.14  -4.25c
iter:  22 02:34:10  -138.535642c -7.06  -4.47c
iter:  23 02:35:31  -138.535631c -7.40  -4.65c
iter:  24 02:36:58  -138.535653c -7.82c -4.87c

Converged after 24 iterations.

Dipole moment: (-153.536288, 1.355408, -0.080072) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -240.871951
Potential:      +32.120341
External:        +0.000000
XC:             +75.217217
Entropy (-ST):   -2.745666
Local:           -3.628427
--------------------------
Free energy:   -139.908486
Extrapolated:  -138.535653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.43176    1.52421
  0   360     -0.40422    1.41730
  0   361     -0.39592    1.38244
  0   362     -0.38115    1.31765

  1   359     -0.36058    1.22242
  1   360     -0.34503    1.14736
  1   361     -0.33276    1.08686
  1   362     -0.32157    1.03113


Fermi level: -0.31534

No gap

Forces in eV/Ang:
  0 Pd    0.05416   -0.08284    0.04714
  1 Pd   -0.00750   -0.02871    0.08884
  2 Pd    0.00072   -0.02020    0.04479
  3 Au    0.01006   -0.00894   -0.07342
  4 Pd   -0.07873    0.03469   -0.07895
  5 Au   -0.05410    0.03656   -0.12751
  6 Pd    0.06602   -0.05719    0.09344
  7 Pd   -0.05948    0.03102    0.12255
  8 Au    0.01601   -0.05471   -0.07028
  9 Au    0.08212    0.02184   -0.06198
 10 Pd   -0.06964    0.00190   -0.10081
 11 Pd   -0.02240    0.01663   -0.14519
 12 Pd    0.06576   -0.04430    0.02903
 13 Pd   -0.00325   -0.03705    0.10645
 14 Pd    0.00197   -0.00520   -0.08542
 15 Pd    0.00057   -0.00385   -0.07711
 16 Pd    0.06557   -0.03721   -0.05348
 17 Pd   -0.00751   -0.03945   -0.04796
 18 Pd   -0.02471    0.00500    0.07063
 19 Pd   -0.00015    0.00095    0.09326
 20 Pd   -0.01309   -0.01792    0.03649
 21 Pd    0.01235    0.01287    0.04009
 22 Pd   -0.10294    0.08286   -0.06660
 23 Au   -0.02572    0.00762   -0.03154
 24 Pd   -0.00964    0.01894    0.10181
 25 Pd    0.10809   -0.03411    0.06899
 26 Pd    0.03976    0.01662    0.03138
 27 Pd    0.00994   -0.03603   -0.00688
 28 Au   -0.02914    0.04425   -0.12609
 29 Pd   -0.03488    0.05231   -0.05509
 30 Pd   -0.10733    0.06099    0.06109
 31 Pd   -0.00838    0.05162    0.12900
 32 Pd    0.04209    0.03373    0.02777
 33 Au   -0.06920   -0.08752    0.01197
 34 Pd    0.00086    0.06733   -0.09237
 35 Pd   -0.03111    0.01066   -0.03376
 36 Pd    0.04194   -0.00782    0.09045
 37 Pd    0.06661   -0.05397    0.03183
 38 Pd   -0.04320    0.01510    0.01772
 39 Pd    0.02286    0.01868   -0.05396
 40 Pd    0.04914    0.01348   -0.03320
 41 Pd    0.04364   -0.04930   -0.04515
 42 Pd   -0.00558    0.02270    0.08880
 43 Au   -0.00816    0.00411    0.09015
 44 Pd    0.01268   -0.01273    0.01047
 45 Pd    0.01923    0.00049    0.02255
 46 Pd   -0.00985    0.01226   -0.07175
 47 Au   -0.00829    0.02692   -0.02060

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343894   -0.051726   10.072895    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.064601    2.181785   10.099361    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592349    4.065051   10.796891    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.786723    1.834498   10.659955    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285649    3.698473   11.556122    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.508432    1.499554   11.480467    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925002    3.332812   12.479168    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153448    1.118642   12.481796    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692966    2.930734   13.297739    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882549    0.710307   13.297697    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413626    2.551974   14.124580    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612815    0.343926   14.120685    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068785    2.214022   14.933082    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295854   -0.004123   14.912123    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771842    1.843608   15.763491    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581957    4.048980   15.773028    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506909    1.460416   16.537820    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306710    3.659991   16.538596    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219875    1.102139   17.420821    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983980    3.288885   17.430551    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886015    0.750739   18.168344    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667946    2.932242   18.174426    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.535723    0.409143   18.937172    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374617    2.574240   18.999157    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871530    4.415468   10.100769    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.730241    6.549457   10.073009    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.140823    8.409839   10.816371    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396993    6.233611   10.820566    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.843713    8.034221   11.482634    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.027097    5.864086   11.576457    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553088    7.717906   12.478363    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729180    5.518499   12.475879    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298845    7.315063   13.293377    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.511561    5.129860   13.284077    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973940    6.938108   14.121484    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194707    4.762603   14.107909    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653879    6.592832   14.923017    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856703    4.403117   14.936368    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387858    6.241311   15.741136    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157730    8.425647   15.759728    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088261    5.842935   16.540892    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874887    8.047092   16.538849    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772527    5.457229   17.426075    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.574590    7.687602   17.500572    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497249    5.127163   18.174428    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291176    7.325041   18.177771    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.170612    4.771496   18.909842    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.962856    6.971075   19.000595    ( 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 02:38:49  -138.962560  -2.12
iter:   2 02:40:05  -142.089076  -2.49  -2.45
iter:   3 02:41:22  -138.859334  -2.82  -2.01
iter:   4 02:42:38  -138.607793  -3.52  -2.57
iter:   5 02:43:54  -138.605683c -3.99  -3.03
iter:   6 02:45:07  -138.599665c -4.43  -3.05
iter:   7 02:46:17  -138.596917c -4.61  -3.20
iter:   8 02:47:30  -138.595629c -4.69  -3.33
iter:   9 02:48:42  -138.595428c -5.11  -3.55
iter:  10 02:49:54  -138.596714c -5.28  -3.55
iter:  11 02:51:06  -138.595449c -5.56  -3.53
iter:  12 02:52:19  -138.594950c -5.51  -3.60
iter:  13 02:53:23  -138.594823c -5.84  -3.82
iter:  14 02:54:25  -138.594787c -6.20  -3.98
iter:  15 02:55:20  -138.594569c -6.25  -4.08c
iter:  16 02:56:21  -138.594639c -6.41  -4.23c
iter:  17 02:57:21  -138.594534c -6.75  -4.21c
iter:  18 02:58:20  -138.594549c -7.14  -4.31c
iter:  19 02:59:17  -138.594556c -7.24  -4.39c
iter:  20 03:00:14  -138.594576c -7.27  -4.40c
iter:  21 03:01:16  -138.594567c -7.29  -4.59c
iter:  22 03:02:16  -138.594598c -7.73c -4.80c

Converged after 22 iterations.

Dipole moment: (-152.974370, 2.907047, -0.073843) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -241.081863
Potential:      +32.184168
External:        +0.000000
XC:             +75.281046
Entropy (-ST):   -2.733100
Local:           -3.611399
--------------------------
Free energy:   -139.961148
Extrapolated:  -138.594598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.43868    1.51685
  0   360     -0.41336    1.41812
  0   361     -0.40098    1.36578
  0   362     -0.38889    1.31228

  1   359     -0.36850    1.21760
  1   360     -0.35270    1.14116
  1   361     -0.33782    1.06764
  1   362     -0.32807    1.01895


Fermi level: -0.32428

No gap

Forces in eV/Ang:
  0 Pd   -0.02354   -0.00656    0.02769
  1 Pd    0.00089   -0.01351    0.02743
  2 Pd   -0.04060   -0.03761    0.02721
  3 Au   -0.01912    0.03022   -0.02862
  4 Pd    0.00145   -0.02407    0.00935
  5 Au    0.04341   -0.05726   -0.06381
  6 Pd    0.02304   -0.01598    0.04501
  7 Pd   -0.04233   -0.02032    0.07352
  8 Au   -0.01358    0.00500   -0.07180
  9 Au   -0.00808    0.02019   -0.06734
 10 Pd   -0.02466   -0.02446   -0.06980
 11 Pd   -0.00065    0.00309   -0.06359
 12 Pd    0.00423   -0.03667    0.03575
 13 Pd   -0.03597    0.00251    0.07517
 14 Pd    0.07692   -0.04233   -0.01234
 15 Pd   -0.00223   -0.06741   -0.03102
 16 Pd   -0.02062   -0.01731   -0.07134
 17 Pd   -0.02134   -0.01905   -0.07433
 18 Pd   -0.02799   -0.00778    0.03468
 19 Pd    0.00903   -0.00709    0.01479
 20 Pd   -0.02057   -0.01173    0.00153
 21 Pd    0.01644    0.03005   -0.01522
 22 Pd   -0.04026    0.03727    0.00834
 23 Au   -0.01668    0.00211   -0.01505
 24 Pd   -0.00162    0.00245    0.04198
 25 Pd    0.01098    0.02104    0.02884
 26 Pd    0.03417    0.04252    0.03193
 27 Pd   -0.00255   -0.02196    0.06051
 28 Au    0.06319   -0.03295   -0.06041
 29 Pd    0.05009   -0.00639    0.02706
 30 Pd   -0.01012   -0.00368    0.05065
 31 Pd    0.00871    0.04653    0.07792
 32 Pd   -0.08057    0.02001   -0.00936
 33 Au   -0.04230    0.07403   -0.01534
 34 Pd    0.02524    0.02673   -0.06317
 35 Pd   -0.01130   -0.00250   -0.04141
 36 Pd    0.01496    0.02018    0.07364
 37 Pd    0.03412   -0.00193    0.03691
 38 Pd    0.00660   -0.02552    0.02011
 39 Pd    0.06487    0.01464   -0.03713
 40 Pd    0.01416    0.02282   -0.07628
 41 Pd    0.02556    0.02109   -0.06656
 42 Pd    0.01645    0.02277    0.04288
 43 Au   -0.01270    0.00643    0.03414
 44 Pd   -0.01243   -0.00464    0.00763
 45 Pd   -0.00523    0.01317    0.01071
 46 Pd   -0.00895    0.00734    0.04229
 47 Au   -0.00038    0.01839    0.00147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349984   -0.061576   10.084141    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.062368    2.177239   10.115848    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587961    4.061776   10.800669    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.786760    1.835790   10.641853    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282594    3.700970   11.546422    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.508573    1.498849   11.453272    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926719    3.330905   12.490991    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144505    1.119489   12.498219    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692161    2.925429   13.284155    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887770    0.712956   13.284679    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410190    2.548669   14.113239    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612706    0.343835   14.105623    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071061    2.210165   14.941113    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293307   -0.006739   14.926516    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778867    1.839421   15.761540    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581833    4.043210   15.770637    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509940    1.456396   16.526974    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306327    3.655337   16.526498    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219164    1.101599   17.432374    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985963    3.287249   17.441373    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881937    0.749987   18.167350    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668514    2.936600   18.172396    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.521405    0.421406   18.927539    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.370454    2.575637   18.993758    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870710    4.419222   10.119538    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.742969    6.545724   10.085259    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.144115    8.414124   10.821894    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398904    6.229603   10.828055    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.845228    8.034338   11.456108    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026057    5.865741   11.571632    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546646    7.721810   12.489740    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.726548    5.527190   12.493021    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291703    7.316196   13.294667    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.507053    5.135356   13.283355    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976952    6.941964   14.111371    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193107    4.762688   14.101831    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657068    6.594229   14.937249    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861329    4.401455   14.944905    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386963    6.240233   15.744652    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163875    8.427152   15.757245    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093571    5.844490   16.529513    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879900    8.045457   16.528939    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774431    5.457474   17.439999    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573484    7.688211   17.520154    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497343    5.125329   18.173742    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292790    7.326571   18.178082    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.168334    4.773658   18.901579    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.961413    6.975473   18.997726    ( 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 03:03:44  -138.798651  -2.51
iter:   2 03:04:45  -141.241119  -2.74  -2.61
iter:   3 03:05:46  -138.644327  -3.13  -2.07
iter:   4 03:06:41  -138.624528  -3.94  -3.04
iter:   5 03:07:44  -138.621705c -4.57  -3.21
iter:   6 03:09:02  -138.620514c -4.73  -3.27
iter:   7 03:10:21  -138.618912c -4.95  -3.35
iter:   8 03:11:39  -138.618614c -5.16  -3.50
iter:   9 03:12:57  -138.618843c -5.41  -3.63
iter:  10 03:14:14  -138.618295c -5.69  -3.67
iter:  11 03:15:31  -138.617890c -5.74  -3.76
iter:  12 03:16:49  -138.617798c -6.12  -3.97
iter:  13 03:18:05  -138.617823c -6.28  -4.06c
iter:  14 03:19:22  -138.617636c -6.45  -4.13c
iter:  15 03:20:38  -138.617731c -6.59  -4.29c
iter:  16 03:21:56  -138.617643c -6.82  -4.26c
iter:  17 03:23:17  -138.617639c -7.19  -4.44c
iter:  18 03:24:34  -138.617640c -7.38  -4.52c
iter:  19 03:25:51  -138.617651c -7.55c -4.65c

Converged after 19 iterations.

Dipole moment: (-152.602777, 3.588057, -0.071606) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -240.618748
Potential:      +31.736466
External:        +0.000000
XC:             +75.229916
Entropy (-ST):   -2.724796
Local:           -3.602887
--------------------------
Free energy:   -139.980050
Extrapolated:  -138.617651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.44125    1.50992
  0   360     -0.41804    1.41910
  0   361     -0.40319    1.35602
  0   362     -0.39295    1.31054

  1   359     -0.37240    1.21498
  1   360     -0.35635    1.13728
  1   361     -0.34027    1.05766
  1   362     -0.33049    1.00883


Fermi level: -0.32872

No gap

Forces in eV/Ang:
  0 Pd   -0.02357    0.00840    0.01198
  1 Pd    0.00148   -0.00554    0.00734
  2 Pd   -0.03404   -0.01908    0.01449
  3 Au   -0.02010    0.02735   -0.01633
  4 Pd    0.01678   -0.04351    0.04868
  5 Au    0.05281   -0.06621   -0.01898
  6 Pd    0.00164   -0.00263    0.01797
  7 Pd   -0.00949   -0.03701    0.02234
  8 Au    0.00271    0.04516   -0.02230
  9 Au   -0.04690   -0.01093   -0.01410
 10 Pd   -0.02830    0.00098   -0.05199
 11 Pd   -0.00243    0.00315   -0.03889
 12 Pd    0.00884   -0.03123    0.02143
 13 Pd   -0.01881    0.00367    0.05637
 14 Pd    0.05250   -0.03029   -0.02770
 15 Pd   -0.00318   -0.05203   -0.04361
 16 Pd   -0.03314   -0.00812   -0.03094
 17 Pd   -0.01272    0.00120   -0.02629
 18 Pd   -0.02879   -0.00633    0.01111
 19 Pd   -0.00408    0.00448   -0.02296
 20 Pd   -0.01326   -0.00302   -0.01207
 21 Pd    0.00630    0.02134   -0.02156
 22 Pd   -0.00350    0.00564    0.02264
 23 Au   -0.00609    0.00035   -0.02055
 24 Pd    0.00532   -0.00267    0.01281
 25 Pd   -0.01710    0.01895    0.00491
 26 Pd    0.00668    0.02029    0.02175
 27 Pd    0.00585   -0.00060    0.04755
 28 Au    0.06958   -0.03639   -0.01761
 29 Pd    0.05305   -0.00574    0.05809
 30 Pd    0.00942   -0.00393    0.02102
 31 Pd    0.02349    0.01527    0.02549
 32 Pd   -0.03595    0.04341    0.00952
 33 Au   -0.03966    0.02486    0.01705
 34 Pd   -0.00327    0.02611   -0.04271
 35 Pd   -0.00480   -0.00075   -0.03147
 36 Pd    0.00848    0.01260    0.06164
 37 Pd    0.02405   -0.00660    0.02137
 38 Pd    0.01707   -0.02017    0.02177
 39 Pd    0.04261    0.01031   -0.05049
 40 Pd   -0.00739    0.01411   -0.02622
 41 Pd    0.01076    0.02902   -0.02357
 42 Pd    0.00551    0.02861    0.01464
 43 Au   -0.01793    0.01340    0.01362
 44 Pd   -0.00457    0.00276    0.00060
 45 Pd   -0.00620    0.00098   -0.00297
 46 Pd   -0.00424    0.00831    0.02854
 47 Au    0.00034    0.00729   -0.01176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351369   -0.066504   10.091384    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.060786    2.174028   10.126116    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581640    4.057738   10.804632    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.785530    1.838653   10.630900    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282873    3.697017   11.547768    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.512819    1.491076   11.436481    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927692    3.329368   12.499667    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139589    1.115167   12.509164    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692691    2.927406   13.273410    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.885895    0.712721   13.275282    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404191    2.548205   14.100075    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611554    0.344655   14.090885    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073782    2.204655   14.948371    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290480   -0.008406   14.941973    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788109    1.833850   15.756359    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581662    4.034607   15.763715    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507950    1.453320   16.518999    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304946    3.653232   16.518124    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215119    1.100576   17.439919    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986101    3.287291   17.443903    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878112    0.749337   18.164811    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669327    2.941467   18.168543    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.513433    0.428557   18.924481    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367464    2.576452   18.987358    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870977    4.421434   10.131431    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.748225    6.545311   10.091999    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.146395    8.418326   10.827751    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401334    6.227750   10.837730    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.853450    8.032315   11.439799    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031223    5.866354   11.576672    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544398    7.723760   12.498407    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728495    5.532607   12.504950    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284791    7.322447   13.297323    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.499981    5.139333   13.286290    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977177    6.947639   14.100338    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191514    4.762786   14.094449    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660242    6.596023   14.953289    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866387    4.399400   14.952394    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388544    6.237605   15.749377    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171453    8.428809   15.749939    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095371    5.846846   16.521770    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883630    8.047691   16.522489    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775665    5.461441   17.449315    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.570366    7.690621   17.532862    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497215    5.124602   18.173072    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293269    7.327231   18.177282    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166608    4.776027   18.898915    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.960577    6.978718   18.993575    ( 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 03:27:44  -138.844690  -2.65
iter:   2 03:29:02  -141.364068  -2.73  -2.58
iter:   3 03:30:19  -138.650228  -3.09  -2.06
iter:   4 03:31:38  -138.633310  -4.18  -3.06
iter:   5 03:32:57  -138.633027c -4.58  -3.26
iter:   6 03:34:13  -138.631522c -4.99  -3.31
iter:   7 03:35:24  -138.629864c -5.07  -3.36
iter:   8 03:36:33  -138.629906c -5.22  -3.54
iter:   9 03:37:44  -138.630145c -5.59  -3.66
iter:  10 03:38:58  -138.629487c -5.75  -3.69
iter:  11 03:40:19  -138.629258c -5.85  -3.86
iter:  12 03:41:40  -138.629165c -6.14  -4.01c
iter:  13 03:43:03  -138.629026c -6.50  -4.11c
iter:  14 03:44:26  -138.629033c -6.54  -4.22c
iter:  15 03:45:48  -138.628960c -6.72  -4.26c
iter:  16 03:47:14  -138.628971c -6.88  -4.42c
iter:  17 03:48:38  -138.629001c -7.34  -4.43c
iter:  18 03:50:00  -138.629000c -7.52c -4.51c

Converged after 18 iterations.

Dipole moment: (-152.258198, 3.897664, -0.070291) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -239.959630
Potential:      +31.173560
External:        +0.000000
XC:             +75.102598
Entropy (-ST):   -2.718970
Local:           -3.586044
--------------------------
Free energy:   -139.988485
Extrapolated:  -138.629000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.44260    1.50579
  0   360     -0.42064    1.41966
  0   361     -0.40456    1.35125
  0   362     -0.39575    1.31205

  1   359     -0.37486    1.21494
  1   360     -0.35792    1.13289
  1   361     -0.34171    1.05258
  1   362     -0.33115    0.99980


Fermi level: -0.33119

No gap

Forces in eV/Ang:
  0 Pd    0.00504   -0.00164   -0.01552
  1 Pd   -0.00219    0.00421   -0.01159
  2 Pd    0.01995    0.00158   -0.00693
  3 Au    0.00080   -0.00781    0.00200
  4 Pd    0.00261   -0.02171    0.04983
  5 Au    0.01337   -0.01263    0.00281
  6 Pd   -0.00511    0.00024   -0.00448
  7 Pd    0.00812   -0.01638   -0.00759
  8 Au   -0.02155    0.00564    0.00675
  9 Au   -0.01087    0.01575    0.01167
 10 Pd    0.00907   -0.00854    0.00764
 11 Pd   -0.00069   -0.00132    0.00869
 12 Pd   -0.01380   -0.00037   -0.00709
 13 Pd   -0.00969    0.01269    0.00253
 14 Pd    0.00389   -0.00635   -0.02933
 15 Pd    0.00418   -0.00280   -0.00271
 16 Pd   -0.02003    0.00898   -0.00352
 17 Pd   -0.00125    0.00780   -0.00118
 18 Pd   -0.00337   -0.00505   -0.01082
 19 Pd   -0.00582    0.00616   -0.03893
 20 Pd   -0.00359    0.01131   -0.02629
 21 Pd   -0.01088    0.00317   -0.02318
 22 Pd    0.01265   -0.00706    0.02483
 23 Au   -0.00140    0.00347   -0.01446
 24 Pd   -0.00193    0.00124   -0.01410
 25 Pd   -0.00607   -0.00628   -0.01688
 26 Pd    0.00385   -0.01998   -0.00849
 27 Pd    0.00869   -0.00275    0.02814
 28 Au    0.01187   -0.00826    0.00414
 29 Pd    0.01965    0.00359    0.04666
 30 Pd    0.02409   -0.01986    0.00915
 31 Pd    0.01348   -0.00186   -0.00969
 32 Pd   -0.01234   -0.00022    0.02552
 33 Au    0.00493    0.01825    0.02315
 34 Pd    0.00549   -0.00420    0.01479
 35 Pd    0.00187    0.00231    0.01447
 36 Pd   -0.01095    0.00784    0.00689
 37 Pd   -0.00874    0.01077   -0.00647
 38 Pd    0.01438   -0.00687    0.00320
 39 Pd   -0.00051   -0.00526   -0.00649
 40 Pd   -0.01127    0.00099   -0.00140
 41 Pd   -0.01227    0.01675   -0.00081
 42 Pd    0.00099    0.00645   -0.01420
 43 Au   -0.00168    0.00424    0.01631
 44 Pd   -0.00615    0.00958   -0.01142
 45 Pd   -0.00943    0.00298   -0.01512
 46 Pd    0.00017    0.00247    0.00640
 47 Au   -0.00430    0.00358   -0.01265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350661   -0.065693   10.088806    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.060776    2.174701   10.123415    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583301    4.057291   10.804294    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.785510    1.838089   10.633408    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283318    3.694028   11.554323    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.514327    1.488802   11.439131    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927800    3.328972   12.498883    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140750    1.112976   12.508045    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690493    2.928381   13.273749    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.884527    0.714513   13.276144    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404602    2.547509   14.100265    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611175    0.344829   14.091436    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072450    2.204249   14.947522    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289151   -0.006982   14.942462    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789197    1.832842   15.753063    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582133    4.033684   15.762766    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505312    1.454289   16.518721    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304359    3.654128   16.518090    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214038    1.099983   17.438139    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985369    3.288042   17.438955    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877822    0.750197   18.162460    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668615    2.941900   18.166323    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.515582    0.427148   18.928322    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367452    2.576650   18.986084    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870832    4.421228   10.128487    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.746384    6.545581   10.089206    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.147319    8.416759   10.827049    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401991    6.227458   10.840841    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.855579    8.031504   11.442558    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.034321    5.866543   11.582648    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547184    7.721323   12.499065    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730556    5.532165   12.503715    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282923    7.322837   13.299590    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.499941    5.141556   13.288520    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977734    6.947621   14.101316    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191488    4.763000   14.095564    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659317    6.596961   14.954111    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865793    4.400445   14.951555    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390088    6.236574   15.749725    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171994    8.428377   15.748706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093957    5.847318   16.521646    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882377    8.049854   16.522492    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775776    5.462790   17.447117    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.569951    7.691218   17.532563    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496371    5.125631   18.172226    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292101    7.327601   18.175987    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166725    4.776187   18.901432    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.960330    6.978951   18.992509    ( 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 03:51:59  -138.671470  -3.70
iter:   2 03:53:19  -139.025681  -3.56  -2.94
iter:   3 03:54:36  -138.679298c -3.79  -2.43
iter:   4 03:55:53  -138.631060  -4.69  -2.90
iter:   5 03:57:11  -138.630609c -5.69  -3.68
iter:   6 03:58:28  -138.630504c -5.88  -3.84
iter:   7 03:59:45  -138.630581c -6.11  -4.01c
iter:   8 04:01:02  -138.630638c -6.38  -4.14c
iter:   9 04:02:17  -138.630598c -6.66  -4.26c
iter:  10 04:03:33  -138.630803c -6.62  -4.38c
iter:  11 04:04:47  -138.630538c -7.06  -4.08c
iter:  12 04:05:55  -138.630520c -7.46c -4.56c

Converged after 12 iterations.

Dipole moment: (-152.265971, 3.818366, -0.069767) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -239.405390
Potential:      +30.695291
External:        +0.000000
XC:             +75.044129
Entropy (-ST):   -2.719976
Local:           -3.604563
--------------------------
Free energy:   -139.990508
Extrapolated:  -138.630520

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.44225    1.50749
  0   360     -0.41938    1.41777
  0   361     -0.40416    1.35304
  0   362     -0.39536    1.31392

  1   359     -0.37425    1.21588
  1   360     -0.35709    1.13274
  1   361     -0.34126    1.05432
  1   362     -0.33064    1.00131


Fermi level: -0.33038

No gap

Forces in eV/Ang:
  0 Pd    0.01403   -0.01423    0.00124
  1 Pd   -0.00053    0.00136    0.00876
  2 Pd    0.01711   -0.00551    0.00812
  3 Au    0.00597   -0.00802   -0.00021
  4 Pd   -0.00476   -0.00067    0.02230
  5 Au   -0.00587    0.00424   -0.00515
  6 Pd   -0.00215    0.00100   -0.01047
  7 Pd    0.00693   -0.01061   -0.00964
  8 Au    0.00789    0.00800   -0.01042
  9 Au   -0.00287   -0.00841   -0.00962
 10 Pd   -0.00968   -0.00063   -0.00533
 11 Pd   -0.00056   -0.00041   -0.01189
 12 Pd   -0.00475    0.00015    0.00169
 13 Pd   -0.00500   -0.00112    0.01244
 14 Pd   -0.00620    0.00436   -0.00948
 15 Pd   -0.00266    0.00341   -0.00327
 16 Pd   -0.00801    0.00008    0.00607
 17 Pd    0.00291    0.00163    0.00695
 18 Pd    0.00461    0.00122    0.00045
 19 Pd   -0.00285    0.00201   -0.01461
 20 Pd    0.00026    0.01419   -0.01624
 21 Pd   -0.01437   -0.00320   -0.01373
 22 Pd   -0.00800    0.00814    0.00356
 23 Au   -0.00168    0.00724   -0.01570
 24 Pd   -0.00293   -0.00186    0.00905
 25 Pd    0.01326   -0.01083    0.00147
 26 Pd    0.00819   -0.01316    0.00267
 27 Pd    0.00966   -0.00822    0.01856
 28 Au   -0.00462    0.00503   -0.00251
 29 Pd   -0.00062    0.00267    0.01839
 30 Pd    0.00358   -0.00306   -0.00304
 31 Pd    0.00971   -0.00488   -0.00567
 32 Pd    0.01324    0.01005    0.00765
 33 Au   -0.00367   -0.01767    0.00862
 34 Pd    0.00355    0.00879   -0.00109
 35 Pd    0.00294   -0.00311    0.00585
 36 Pd   -0.00123    0.00349    0.01295
 37 Pd   -0.00008    0.00303    0.00011
 38 Pd   -0.00429    0.00455    0.01395
 39 Pd   -0.00574    0.00291    0.00111
 40 Pd   -0.00167   -0.00273    0.01063
 41 Pd   -0.00122    0.00806    0.00872
 42 Pd   -0.00112   -0.00207   -0.00164
 43 Au   -0.00317    0.00406    0.01511
 44 Pd   -0.00220    0.00353   -0.00600
 45 Pd   -0.00135    0.00285   -0.00588
 46 Pd    0.00297   -0.00064   -0.01173
 47 Au   -0.00791    0.00383   -0.01436

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.679    36.678   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    153.667   153.667   1.2% |
Hamiltonian:                                22.651     0.120   0.0% |
 Atomic:                                     2.669     1.324   0.0% |
  XC Correction:                             1.345     1.345   0.0% |
 Calculate atomic Hamiltonians:             13.477    13.477   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 6.310     6.310   0.1% |
LCAO initialization:                       139.670     0.336   0.0% |
 LCAO eigensolver:                           6.951     0.003   0.0% |
  Calculate projections:                     0.063     0.063   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.300     0.300   0.0% |
  Orbital Layouts:                           0.577     0.577   0.0% |
  Potential matrix:                          5.922     5.922   0.0% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                             131.018   131.018   1.0% |
 Set positions (LCAO WFS):                   1.365     0.328   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.734     0.734   0.0% |
  ST tci:                                    0.242     0.242   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.842     0.842   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                               12114.492  1000.527   8.0% |--|
 Davidson:                                9513.168  1725.488  13.8% |-----|
  Apply H:                                 896.557   878.816   7.0% |--|
   HMM T:                                   17.742    17.742   0.1% |
  Subspace diag:                          1709.333     0.051   0.0% |
   calc_h_matrix:                         1268.654   296.104   2.4% ||
    Apply H:                               972.550   950.658   7.6% |--|
     HMM T:                                 21.891    21.891   0.2% |
   diagonalize:                             32.833    32.833   0.3% |
   rotate_psi:                             407.795   407.795   3.3% ||
  calc. matrices:                         3463.123  1625.896  13.0% |----|
   Apply H:                               1837.226  1800.508  14.4% |-----|
    HMM T:                                  36.719    36.719   0.3% |
  diagonalize:                            1010.822  1010.822   8.1% |--|
  rotate_psi:                              707.845   707.845   5.7% |-|
 Density:                                  979.526     0.010   0.0% |
  Atomic density matrices:                   2.209     2.209   0.0% |
  Mix:                                     369.838   369.838   3.0% ||
  Multipole moments:                         0.143     0.143   0.0% |
  Pseudo density:                          607.326   607.317   4.8% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              587.321     2.388   0.0% |
  Atomic:                                  145.053   112.265   0.9% |
   XC Correction:                           32.788    32.788   0.3% |
  Calculate atomic Hamiltonians:           298.838   298.838   2.4% ||
  Communicate:                               0.976     0.976   0.0% |
  Poisson:                                   1.219     1.219   0.0% |
  XC 3D grid:                              138.848   138.848   1.1% |
 Orthonormalize:                            33.950     0.017   0.0% |
  calc_s_matrix:                             6.164     6.164   0.0% |
  inverse-cholesky:                          0.520     0.520   0.0% |
  projections:                              18.312    18.312   0.1% |
  rotate_psi_s:                              8.938     8.938   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      59.134    59.134   0.5% |
-------------------------------------------------------------------
Total:                                             12527.182 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 04:06:18 2023
