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

User:   lacmarco@node253.cluster
Date:   Mon Mar 27 12:41:57 2023
Arch:   x86_64
Pid:    55094
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: -13198383.377742

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): 54566, 54666
  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: 54*54*125 grid
  Fine grid: 108*108*250 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 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.41 MiB
  Calculator: 1144.94 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:48:46  -234.602988
iter:   2 12:51:03  -217.837672  -1.33  -1.20
iter:   3 12:53:17  -202.631215  -1.29  -1.27
iter:   4 12:55:37  -195.735643  -0.70  -1.37
iter:   5 12:58:36  -196.019417  -1.50  -1.66
iter:   6 13:01:32  -185.014253  -2.05  -1.70
iter:   7 13:04:30  -183.055405  -2.28  -1.85
iter:   8 13:07:00  -182.387070  -2.44  -1.92
iter:   9 13:09:28  -182.005740  -2.45  -2.00
iter:  10 13:11:56  -181.628249  -2.73  -2.09
iter:  11 13:14:24  -181.543305c -3.14  -2.19
iter:  12 13:16:58  -181.298820c -2.95  -2.23
iter:  13 13:19:31  -181.004150  -3.02  -2.31
iter:  14 13:22:00  -180.997810c -3.39  -2.47
iter:  15 13:24:30  -180.933674c -3.75  -2.55
iter:  16 13:27:00  -180.950117c -3.92  -2.62
iter:  17 13:29:30  -180.928371c -3.89  -2.64
iter:  18 13:32:01  -180.887404c -4.38  -2.75
iter:  19 13:34:31  -180.877796c -4.40  -2.87
iter:  20 13:37:01  -180.871096c -4.39  -2.98
iter:  21 13:39:29  -180.878018c -4.71  -3.12
iter:  22 13:41:57  -180.864387c -4.78  -3.08
iter:  23 13:44:26  -180.864814c -4.89  -3.27
iter:  24 13:46:52  -180.864579c -5.09  -3.31
iter:  25 13:49:23  -180.860676c -5.38  -3.36
iter:  26 13:51:51  -180.860657c -5.72  -3.51
iter:  27 13:54:21  -180.861139c -5.81  -3.56
iter:  28 13:56:50  -180.860445c -6.17  -3.58
iter:  29 13:59:19  -180.860989c -6.19  -3.63
iter:  30 14:01:38  -180.860933c -5.93  -3.67
iter:  31 14:03:53  -180.861054c -6.23  -3.73
iter:  32 14:06:10  -180.860973c -6.36  -3.77
iter:  33 14:08:27  -180.860951c -6.57  -3.97
iter:  34 14:11:06  -180.860887c -6.69  -4.06c
iter:  35 14:14:06  -180.860926c -6.97  -3.96
iter:  36 14:17:09  -180.860715c -6.77  -4.23c
iter:  37 14:20:08  -180.860723c -6.75  -4.33c
iter:  38 14:22:38  -180.860652c -7.48c -4.39c

Converged after 38 iterations.

Dipole moment: (-28.983849, -0.154847, 0.095394) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -301.339814
Potential:      +31.769508
External:        +0.000000
XC:             +95.194234
Entropy (-ST):   -3.584066
Local:           -4.692546
--------------------------
Free energy:   -182.652685
Extrapolated:  -180.860652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.48817    1.37382
  0   473     -0.47961    1.33641
  0   474     -0.47455    1.31379
  0   475     -0.45316    1.21440

  1   472     -0.43423    1.12252
  1   473     -0.42719    1.08772
  1   474     -0.41863    1.04511
  1   475     -0.40088    0.95642


Fermi level: -0.40960

No gap

Forces in eV/Ang:
  0 Pd   -0.22352   -0.04156   -0.03972
  1 Pd   -0.23857    0.19113   -0.07165
  2 Au   -0.07454   -0.07150   -0.64373
  3 Au    0.12835    0.18966   -0.43711
  4 Pd    0.01103   -0.17482   -0.07308
  5 Pd    0.38288   -0.01450    0.05816
  6 Pd   -0.05394    0.21794   -0.30894
  7 Au   -0.31150   -0.00322    0.02338
  8 Au    0.00421   -0.13390    0.21137
  9 Au    0.48918    0.13614    0.38905
 10 Pd    0.26928   -0.06360    0.01358
 11 Au   -0.01341    0.00347    0.57896
 12 Pd    0.16078    0.03082   -0.12209
 13 Pd    0.06674   -0.17332   -0.09760
 14 Pd    0.03812   -0.10908    0.07814
 15 Pd   -0.06941    0.14228    0.11044
 16 Pd   -0.01528    0.03248    0.10842
 17 Pd   -0.13993    0.04421   -0.07499
 18 Pd   -0.27130    0.07813   -0.11404
 19 Pd   -0.02344   -0.09098    0.22526
 20 Au   -0.17773    0.23064    0.05649
 21 Pd   -0.19001    0.03840    0.01565
 22 Pd   -0.10095    0.08504   -0.22350
 23 Pd    0.10762    0.18178    0.31547
 24 Pd   -0.27904   -0.24086    0.13091
 25 Pd    0.00124    0.00652    0.15905
 26 Au    0.14045   -0.21184    0.01745
 27 Pd    0.11303    0.08015    0.04389
 28 Pd   -0.00554   -0.11862    0.01815
 29 Pd   -0.10705   -0.05253    0.16687
 30 Pd   -0.00308    0.08008   -0.20504
 31 Pd    0.28279   -0.00964    0.03312
 32 Pd    0.08961   -0.14198    0.04885
 33 Pd   -0.00289    0.02271    0.11609
 34 Pd    0.05729   -0.12062    0.05253
 35 Pd   -0.16503    0.11813   -0.06503
 36 Pd   -0.18583   -0.00558    0.08955
 37 Pd    0.21594   -0.37176    0.01231
 38 Pd    0.04859   -0.02213    0.06803
 39 Pd    0.06494   -0.13463   -0.03410
 40 Pd   -0.00611   -0.00024   -0.01672
 41 Pd   -0.33129   -0.10943    0.10215
 42 Au   -0.44403    0.02469    0.02525
 43 Pd   -0.08061   -0.00977    0.17886
 44 Pd   -0.08421   -0.04578    0.20346
 45 Pd   -0.11087    0.02944    0.05697
 46 Pd   -0.03411   -0.00414   -0.06751
 47 Au    0.01679   -0.25060   -0.62200
 48 Au    0.21533    0.02038   -0.47050
 49 Pd    0.19724   -0.13211    0.07466
 50 Pd    0.15688    0.00922    0.10328
 51 Pd    0.00346    0.09398   -0.07712
 52 Pd   -0.07995    0.04074   -0.24245
 53 Pd    0.20322    0.01229    0.07236
 54 Pd    0.30872   -0.07905    0.33056
 55 Pd   -0.18583   -0.00003   -0.04893
 56 Pd    0.08902    0.14824   -0.06113
 57 Au    0.08210    0.35912    0.05264
 58 Pd    0.07337    0.09535   -0.03240
 59 Pd   -0.01486   -0.03145   -0.10327
 60 Pd    0.04159    0.15633   -0.08464
 61 Pd   -0.00762    0.02455   -0.09160
 62 Pd   -0.03932    0.04711    0.04446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.679920   -0.004156    9.996028    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.097180    2.476485    9.992835    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.532347   -0.007150    9.935627    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.971400    2.476338    9.956289    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378433    3.259014   12.309524    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.996853    0.817674   12.322649    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534407    3.298290   12.285939    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.089886    0.818802   12.319171    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.540221    1.624858   14.654803    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.007483    4.109234   14.672570    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.404257    1.631888   14.635023    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.794753    4.095967   14.691561    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230936    4.917826   16.938289    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802768    2.440040   16.940737    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.962376    2.446464   16.958312    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.532860    4.928972   10.011044    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.957037    7.375364   10.010842    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.363336    4.919166    9.992501    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.768964    7.379929    9.988596    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212515    8.182142   12.339359    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.778321    5.756933   12.322481    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.358329    8.195080   12.318398    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.948470    5.742372   12.294482    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.388091    6.571170   14.665213    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.768190    8.986278   14.646756    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214983    6.553644   14.649570    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.647667    8.989180   14.635410    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.388632    0.008015   16.954887    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633068    7.360254   16.952313    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.529095   -0.005253   16.967185    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.795786    7.380124   16.929994    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.405609   -0.000964   10.003312    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.805055    2.443174   10.004885    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864454    0.002271   10.011609    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289237    2.445310   10.005253    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.685769    3.288309   12.310330    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.264924    0.818566   12.325787    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.236452    3.239320   12.318064    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.800953    0.816911   12.323636    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.221352    1.624785   14.630256    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633012    4.095596   14.631994    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.669142    1.627305   14.643880    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.076633    4.098089   14.636190    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.531740    4.913767   16.968384    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.112615    2.452794   16.970844    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.691184    4.917688   16.956195    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.280096    2.456958   16.943747    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.216537    4.889684    9.937800    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.655156    7.374155    9.952950    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.721996    4.901533   10.007466    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.136725    7.373038   10.010328    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.540146    8.200638   12.309120    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.113041    5.737942   12.292587    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.072709    8.192469   12.324068    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.664495    5.725963   12.349888    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.033804    6.552989   14.628772    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.480053    9.025188   14.627552    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.548010    6.588905   14.638929    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.965902    9.019899   14.630425    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.700786   -0.003145   16.940171    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.962724    7.387749   16.942034    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863981    0.002455   16.941338    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.117104    7.376828   16.954944    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:26:14  -193.020983  -1.43
iter:   2 14:28:44  -214.910674  -1.37  -1.81
iter:   3 14:31:18  -183.909421  -1.89  -1.60
iter:   4 14:33:51  -182.066056  -2.58  -2.15
iter:   5 14:36:25  -181.740209  -2.87  -2.31
iter:   6 14:38:56  -181.343466  -3.26  -2.35
iter:   7 14:41:26  -181.230473  -3.69  -2.57
iter:   8 14:43:52  -181.179263c -3.61  -2.71
iter:   9 14:46:18  -181.166203c -3.85  -2.89
iter:  10 14:48:41  -181.165216c -4.48  -3.02
iter:  11 14:51:07  -181.167428c -4.80  -3.05
iter:  12 14:53:31  -181.158446c -4.97  -3.07
iter:  13 14:55:57  -181.155259c -4.86  -3.15
iter:  14 14:58:22  -181.154281c -5.02  -3.32
iter:  15 15:00:48  -181.153733c -5.36  -3.36
iter:  16 15:03:14  -181.153884c -5.61  -3.46
iter:  17 15:05:41  -181.155268c -5.58  -3.47
iter:  18 15:08:07  -181.153492c -5.65  -3.43
iter:  19 15:10:34  -181.152474c -5.66  -3.50
iter:  20 15:13:02  -181.152044c -5.97  -3.71
iter:  21 15:15:19  -181.152049c -6.10  -3.77
iter:  22 15:17:34  -181.152008c -6.36  -3.84
iter:  23 15:19:48  -181.152853c -6.03  -3.89
iter:  24 15:22:05  -181.151935c -6.39  -3.78
iter:  25 15:24:22  -181.152120c -6.76  -3.99
iter:  26 15:26:54  -181.152102c -6.84  -4.08c
iter:  27 15:29:52  -181.152250c -7.05  -4.15c
iter:  28 15:32:53  -181.152274c -7.02  -4.17c
iter:  29 15:35:55  -181.152447c -7.26  -4.27c
iter:  30 15:38:47  -181.152292c -7.16  -4.23c
iter:  31 15:41:19  -181.152404c -7.44c -4.23c

Converged after 31 iterations.

Dipole moment: (-26.614666, -0.239438, 0.106003) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -312.912925
Potential:      +41.575455
External:        +0.000000
XC:             +96.633792
Entropy (-ST):   -3.594600
Local:           -4.651426
--------------------------
Free energy:   -182.949704
Extrapolated:  -181.152404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49215    1.37684
  0   473     -0.48094    1.32776
  0   474     -0.47503    1.30112
  0   475     -0.45695    1.21686

  1   472     -0.44122    1.14077
  1   473     -0.42946    1.08272
  1   474     -0.42365    1.05380
  1   475     -0.40676    0.96940


Fermi level: -0.41288

No gap

Forces in eV/Ang:
  0 Pd   -0.11521    0.00007   -0.02333
  1 Pd   -0.06710    0.00678   -0.04954
  2 Au   -0.01636    0.04540   -0.20700
  3 Au   -0.01754   -0.02096   -0.26090
  4 Pd    0.06746    0.02573    0.03045
  5 Pd   -0.01841   -0.00112   -0.09929
  6 Pd    0.00937    0.01322    0.03693
  7 Au    0.05940    0.01528   -0.03758
  8 Au   -0.02937    0.03834   -0.03532
  9 Au   -0.07220    0.09799    0.15010
 10 Pd    0.07455   -0.04495    0.01406
 11 Au    0.10025    0.06820    0.09668
 12 Pd    0.13458    0.02301    0.03970
 13 Pd    0.07306   -0.15357    0.03823
 14 Pd    0.00372   -0.10419    0.07674
 15 Pd   -0.02483    0.08469   -0.05274
 16 Pd   -0.02651    0.04382    0.00848
 17 Pd   -0.01142    0.03446   -0.03254
 18 Pd   -0.05843    0.01086   -0.03075
 19 Pd    0.04457    0.04089   -0.07649
 20 Au    0.06789   -0.13728   -0.00421
 21 Pd   -0.12568    0.03806    0.02477
 22 Pd   -0.05995    0.00634    0.06841
 23 Pd    0.01434    0.02806    0.11440
 24 Pd   -0.03507    0.00004   -0.00116
 25 Pd   -0.02932   -0.06045    0.03912
 26 Au   -0.00667    0.01445    0.09160
 27 Pd    0.02418    0.00026    0.02650
 28 Pd    0.01197   -0.02331    0.07234
 29 Pd   -0.02381   -0.06367    0.09313
 30 Pd    0.03305    0.03055   -0.00039
 31 Pd    0.10010    0.00678    0.03091
 32 Pd    0.06184   -0.06833    0.03438
 33 Pd    0.01668    0.00971    0.05253
 34 Pd    0.03851   -0.09454   -0.00559
 35 Pd   -0.04423   -0.01983    0.01005
 36 Pd   -0.07964   -0.04879    0.02702
 37 Pd   -0.04449    0.03553    0.03602
 38 Pd    0.05637   -0.02215    0.03697
 39 Pd    0.01486   -0.01154   -0.00355
 40 Pd   -0.14648   -0.04766    0.00202
 41 Pd   -0.07760   -0.02784    0.04067
 42 Au    0.13402    0.00260   -0.01650
 43 Pd   -0.10751   -0.00426    0.01358
 44 Pd   -0.05660   -0.01305    0.10777
 45 Pd   -0.04306    0.02319    0.08103
 46 Pd   -0.02657    0.00888   -0.02104
 47 Au    0.01525   -0.01801   -0.16588
 48 Au    0.03070   -0.06884   -0.13590
 49 Pd    0.01648   -0.01987    0.00618
 50 Pd    0.09964    0.02577    0.02126
 51 Pd   -0.00189    0.04745   -0.00040
 52 Pd    0.03347    0.06102    0.03994
 53 Pd    0.07010   -0.02117   -0.04238
 54 Pd   -0.06629   -0.00229   -0.06392
 55 Pd    0.04616    0.01183    0.03524
 56 Pd    0.05414    0.04456   -0.00456
 57 Au   -0.02943   -0.05593   -0.03805
 58 Pd   -0.00133    0.05646   -0.04489
 59 Pd   -0.02140    0.00786   -0.00716
 60 Pd   -0.00075    0.11485    0.01020
 61 Pd    0.01617   -0.00204   -0.05833
 62 Pd   -0.05361    0.02569   -0.00364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.663314   -0.004755    9.992746    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.085926    2.480060    9.986050    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.529364   -0.002935    9.902257    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.971241    2.476678    9.919692    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386408    3.259444   12.311985    ( 0.0000,  0.0000,  0.0000)
   5 Pd     8.000308    0.817333   12.311997    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534705    3.303002   12.285709    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.092220    0.820525   12.315160    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.536881    1.627345   14.653796    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.006258    4.122571   14.695633    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.416822    1.625754   14.636849    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.806169    4.103918   14.711208    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.248871    4.920941   16.941105    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812205    2.419724   16.943742    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.963364    2.432804   16.968341    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.528971    4.940858   10.006546    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.953744    7.380914   10.013407    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.359971    4.923802    9.987638    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.758237    7.382327    9.983370    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.217335    8.185550   12.333786    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.783591    5.744398   12.322818    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.340999    8.200049   12.321496    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.940053    5.744347   12.299145    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.391322    6.577073   14.683067    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.760056    8.982768   14.648533    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211605    6.546738   14.656422    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.648944    8.987763   14.646275    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.393082    0.009214   16.958597    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.634374    7.355823   16.960957    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.524775   -0.013395   16.980406    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.799569    7.384832   16.926957    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.421330   -0.000319   10.007375    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.813525    2.433188   10.009580    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.866344    0.003727   10.019387    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.294533    2.432599   10.005372    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.678238    3.287736   12.310545    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.252988    0.812833   12.330223    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.234450    3.238011   12.322416    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.808191    0.814023   12.328911    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.224020    1.621483   14.629347    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.615957    4.090072   14.631984    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.655320    1.622483   14.650081    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.085677    4.098751   14.634647    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.518111    4.913131   16.972567    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.104831    2.450615   16.986295    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.684579    4.920804   16.966412    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.276520    2.457926   16.940324    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.218548    4.883941    9.909509    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.661854    7.366478    9.930344    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.726783    4.897305   10.009272    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.150555    7.376158   10.014298    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539978    8.207506   12.307948    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115751    5.745604   12.293675    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.083795    8.190197   12.320215    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.661321    5.724544   12.347308    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.036439    6.554358   14.632140    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.487623    9.032513   14.626132    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.545800    6.587667   14.635290    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966818    9.027831   14.624753    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.698090   -0.002693   16.937835    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.963245    7.403333   16.941979    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.865743    0.002577   16.933245    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.110321    7.380491   16.955171    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:44:58  -184.056588  -2.14
iter:   2 15:47:30  -189.538109  -2.00  -2.11
iter:   3 15:50:03  -183.019834  -2.37  -1.91
iter:   4 15:52:34  -181.468347  -3.15  -2.20
iter:   5 15:55:04  -181.246321  -3.72  -2.63
iter:   6 15:57:35  -181.223100c -4.21  -2.91
iter:   7 16:00:03  -181.215516c -4.62  -3.02
iter:   8 16:02:31  -181.209277c -4.34  -3.11
iter:   9 16:05:02  -181.210685c -4.82  -3.26
iter:  10 16:07:32  -181.204958c -5.08  -3.26
iter:  11 16:10:04  -181.204588c -5.59  -3.44
iter:  12 16:12:35  -181.203866c -5.70  -3.50
iter:  13 16:15:06  -181.202890c -5.49  -3.56
iter:  14 16:17:35  -181.202746c -5.83  -3.74
iter:  15 16:20:05  -181.203117c -6.16  -3.76
iter:  16 16:22:36  -181.202422c -6.30  -3.79
iter:  17 16:25:05  -181.202133c -6.28  -3.84
iter:  18 16:27:32  -181.202153c -6.44  -4.00c
iter:  19 16:29:50  -181.201927c -6.53  -3.98
iter:  20 16:32:09  -181.201913c -6.87  -4.17c
iter:  21 16:34:28  -181.202193c -6.71  -4.21c
iter:  22 16:36:47  -181.201954c -7.09  -4.17c
iter:  23 16:39:37  -181.202048c -7.11  -4.32c
iter:  24 16:42:36  -181.202076c -7.32  -4.43c
iter:  25 16:45:38  -181.202118c -7.66c -4.48c

Converged after 25 iterations.

Dipole moment: (-25.759579, -0.129008, 0.112684) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -316.844316
Potential:      +44.815279
External:        +0.000000
XC:             +97.333116
Entropy (-ST):   -3.591708
Local:           -4.710342
--------------------------
Free energy:   -182.997972
Extrapolated:  -181.202118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49415    1.37402
  0   473     -0.48429    1.33086
  0   474     -0.47908    1.30749
  0   475     -0.46142    1.22550

  1   472     -0.44433    1.14300
  1   473     -0.43029    1.07367
  1   474     -0.42621    1.05334
  1   475     -0.40970    0.97088


Fermi level: -0.41553

No gap

Forces in eV/Ang:
  0 Pd   -0.01152   -0.00044   -0.01196
  1 Pd    0.01405   -0.02833   -0.02381
  2 Au   -0.00408    0.00636   -0.08973
  3 Au   -0.02213    0.00174   -0.09951
  4 Pd   -0.02719    0.02296    0.03393
  5 Pd   -0.05583    0.01925   -0.09579
  6 Pd    0.06442   -0.02990   -0.01154
  7 Au    0.04950   -0.00670   -0.06328
  8 Au    0.00664    0.01150    0.00203
  9 Au    0.03324   -0.02811    0.07359
 10 Pd   -0.04963    0.05675   -0.00819
 11 Au   -0.09257   -0.01484    0.03380
 12 Pd    0.08001    0.00384    0.12294
 13 Pd    0.05237   -0.08093    0.06108
 14 Pd   -0.02555   -0.08828    0.02683
 15 Pd    0.00777    0.00684   -0.04929
 16 Pd   -0.00299    0.01651   -0.02367
 17 Pd    0.00832    0.00250    0.00616
 18 Pd    0.01021    0.00421    0.03114
 19 Pd    0.02072    0.02529   -0.11245
 20 Au    0.02036   -0.02035   -0.03437
 21 Pd    0.02536   -0.03902    0.01234
 22 Pd    0.03881   -0.02536    0.07707
 23 Pd   -0.01763   -0.02871    0.00751
 24 Pd    0.06304    0.06201   -0.06103
 25 Pd    0.02150    0.03788   -0.03541
 26 Au   -0.04011    0.03632    0.01005
 27 Pd   -0.00741   -0.03709    0.04072
 28 Pd    0.01263    0.01771    0.07132
 29 Pd   -0.00674   -0.01612    0.03705
 30 Pd    0.03848    0.01392    0.07061
 31 Pd    0.00299   -0.01517    0.00204
 32 Pd    0.02463   -0.00088    0.02199
 33 Pd    0.00776    0.00020   -0.02721
 34 Pd   -0.00088   -0.02592   -0.00652
 35 Pd   -0.00252   -0.03070    0.05227
 36 Pd    0.03404    0.02220    0.00545
 37 Pd   -0.05235    0.07341   -0.02548
 38 Pd   -0.01809    0.01592    0.02652
 39 Pd   -0.02095    0.04082   -0.00260
 40 Pd    0.05829   -0.00840   -0.01306
 41 Pd    0.06384    0.05074   -0.01028
 42 Au   -0.01085   -0.04186    0.02223
 43 Pd   -0.09858    0.01136    0.02692
 44 Pd   -0.02669   -0.00729    0.03073
 45 Pd    0.01614   -0.01088    0.01866
 46 Pd   -0.00656    0.01176    0.03054
 47 Au    0.00087   -0.00487   -0.06516
 48 Au   -0.00596   -0.00834   -0.04819
 49 Pd   -0.01946    0.01009   -0.00329
 50 Pd    0.02583    0.02247   -0.03206
 51 Pd   -0.00855   -0.01187    0.04291
 52 Pd   -0.00658    0.00542    0.05313
 53 Pd   -0.03925   -0.01327   -0.02158
 54 Pd   -0.07084    0.02634   -0.09775
 55 Pd    0.01671   -0.02308    0.01848
 56 Pd    0.00522   -0.03919    0.00943
 57 Au   -0.00869    0.01021    0.02713
 58 Pd   -0.03325   -0.03425   -0.01392
 59 Pd   -0.00371    0.02440    0.03569
 60 Pd   -0.04918    0.06218    0.01402
 61 Pd    0.02366   -0.02835    0.00068
 62 Pd   -0.01426    0.01387   -0.01157

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.655061   -0.005213    9.989953    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.082595    2.478743    9.980437    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.527475   -0.001022    9.876627    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969084    2.477899    9.892709    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385922    3.261577   12.316646    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.996490    0.819498   12.296850    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542426    3.302018   12.282770    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.097620    0.820294   12.306139    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.536546    1.628989   14.654684    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.012185    4.124432   14.714498    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.416409    1.630246   14.636550    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.798784    4.104897   14.724911    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.265660    4.922642   16.956534    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.822209    2.401932   16.951794    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960767    2.416739   16.975487    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.528236    4.946510    9.999473    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952157    7.385021   10.011919    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.359156    4.925934    9.986340    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.754466    7.384045    9.984814    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.221440    8.189403   12.319160    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.787084    5.738618   12.319002    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.337156    8.197197   12.324159    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.941382    5.742338   12.309138    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.390801    6.576479   14.691697    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.763608    8.987987   14.642313    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213059    6.548984   14.655235    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.645148    8.990711   14.651377    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.394260    0.005479   16.965073    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636347    7.355883   16.972772    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.521942   -0.018453   16.990331    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805576    7.388551   16.933560    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.428510   -0.001992   10.009198    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.819911    2.428929   10.014134    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.867939    0.004366   10.019323    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.296544    2.424430   10.004863    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.674527    3.284339   12.316700    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.252106    0.813517   12.332858    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.228369    3.244777   12.320881    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.808736    0.814857   12.334312    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.222697    1.624685   14.628551    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.617094    4.087117   14.630307    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.656738    1.626484   14.651470    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.085427    4.093984   14.636942    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.500933    4.914251   16.978155    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.098458    2.448748   16.996398    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.683724    4.920701   16.972526    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274311    2.459681   16.942543    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.219436    4.880166    9.888755    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.664475    7.362876    9.914358    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.727002    4.896441   10.009851    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.159274    7.380035   10.012252    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.538892    8.208894   12.312419    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115518    5.749133   12.299408    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.083823    8.187840   12.316572    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.653008    5.726895   12.336017    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.038529    6.552017   14.635343    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.491321    9.030978   14.626501    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.544352    6.590167   14.637581    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.963420    9.026863   14.620920    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696627    0.000297   16.940894    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.957613    7.417102   16.943276    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.869212   -0.000728   16.930074    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.106026    7.383685   16.954045    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:49:46  -181.876562  -2.58
iter:   2 16:52:17  -183.350890  -2.63  -2.41
iter:   3 16:54:48  -181.969272  -2.89  -2.17
iter:   4 16:57:18  -181.249562  -3.78  -2.38
iter:   5 16:59:50  -181.238750  -4.49  -3.09
iter:   6 17:02:20  -181.236531c -4.74  -3.19
iter:   7 17:04:50  -181.231977c -5.02  -3.24
iter:   8 17:07:20  -181.230138c -4.89  -3.39
iter:   9 17:09:48  -181.229783c -5.47  -3.56
iter:  10 17:12:19  -181.230498c -5.64  -3.62
iter:  11 17:14:50  -181.229288c -5.74  -3.56
iter:  12 17:17:19  -181.228707c -5.93  -3.74
iter:  13 17:19:49  -181.228164c -6.09  -3.93
iter:  14 17:22:20  -181.228217c -6.59  -3.99
iter:  15 17:24:49  -181.228001c -6.81  -4.09c
iter:  16 17:27:16  -181.227978c -6.75  -4.15c
iter:  17 17:29:42  -181.227950c -6.76  -4.05c
iter:  18 17:32:09  -181.227776c -6.90  -4.25c
iter:  19 17:34:37  -181.227775c -7.34  -4.36c
iter:  20 17:37:10  -181.227883c -7.21  -4.43c
iter:  21 17:39:37  -181.227858c -7.48c -4.58c

Converged after 21 iterations.

Dipole moment: (-25.821092, 0.540635, 0.115338) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -320.699136
Potential:      +47.981594
External:        +0.000000
XC:             +98.017899
Entropy (-ST):   -3.583920
Local:           -4.736255
--------------------------
Free energy:   -183.019818
Extrapolated:  -181.227858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49497    1.36726
  0   473     -0.48765    1.33517
  0   474     -0.48265    1.31281
  0   475     -0.46451    1.22883

  1   472     -0.44639    1.14139
  1   473     -0.43118    1.06621
  1   474     -0.42797    1.05020
  1   475     -0.41181    0.96946


Fermi level: -0.41792

No gap

Forces in eV/Ang:
  0 Pd    0.04907   -0.00991   -0.00175
  1 Pd    0.03556   -0.01140    0.00011
  2 Au    0.00570   -0.01405   -0.04201
  3 Au    0.00744    0.01325   -0.01107
  4 Pd   -0.06538    0.00448   -0.01717
  5 Pd   -0.03619    0.01771   -0.05366
  6 Pd    0.04254   -0.01058   -0.02888
  7 Au    0.02125   -0.01082   -0.05095
  8 Au    0.01873    0.00792   -0.00030
  9 Au   -0.05222   -0.03432    0.05455
 10 Pd   -0.07757    0.00344    0.00433
 11 Au    0.01878    0.01273    0.05521
 12 Pd    0.01217   -0.00771    0.04743
 13 Pd    0.01467   -0.02436    0.04211
 14 Pd   -0.03163   -0.05446    0.01600
 15 Pd    0.01679   -0.02454    0.00419
 16 Pd    0.01388   -0.01851    0.00075
 17 Pd    0.00431   -0.01602    0.02526
 18 Pd    0.03330   -0.00047    0.02596
 19 Pd    0.01008    0.01352   -0.07863
 20 Au   -0.00250    0.03049   -0.00236
 21 Pd    0.07729   -0.03972    0.00218
 22 Pd    0.04091   -0.02886    0.02890
 23 Pd    0.01665   -0.00032   -0.01204
 24 Pd    0.03761    0.03021   -0.03542
 25 Pd    0.01342    0.02205   -0.02421
 26 Au    0.00514    0.02211   -0.04017
 27 Pd   -0.01600   -0.03954    0.01705
 28 Pd    0.01081    0.02766    0.02733
 29 Pd   -0.00719    0.01077    0.00172
 30 Pd    0.01664    0.00890    0.03305
 31 Pd   -0.04476   -0.00601   -0.01415
 32 Pd   -0.02993    0.02807    0.01398
 33 Pd   -0.00353   -0.00718   -0.02363
 34 Pd   -0.00711    0.03170    0.00590
 35 Pd    0.03333   -0.00036    0.00062
 36 Pd    0.05780    0.03425    0.00392
 37 Pd   -0.02760    0.05760   -0.02051
 38 Pd   -0.04579    0.01674    0.00906
 39 Pd   -0.01500    0.04851    0.00033
 40 Pd    0.01667    0.04840    0.00055
 41 Pd    0.07073   -0.00164   -0.01491
 42 Au    0.02309   -0.01161    0.01316
 43 Pd   -0.05544    0.00637    0.02137
 44 Pd    0.00400   -0.01052    0.00207
 45 Pd    0.03070   -0.01386    0.00068
 46 Pd    0.01037   -0.00097    0.03114
 47 Au   -0.00843    0.00425   -0.02307
 48 Au   -0.01147    0.02132   -0.01824
 49 Pd   -0.00910    0.00641    0.01587
 50 Pd   -0.02353   -0.00360   -0.02144
 51 Pd   -0.00581   -0.02883    0.00774
 52 Pd   -0.01219   -0.04751    0.01310
 53 Pd   -0.07650    0.00295    0.00667
 54 Pd   -0.02033    0.01973   -0.05959
 55 Pd   -0.04019   -0.01076   -0.00542
 56 Pd   -0.07395   -0.01302    0.01067
 57 Au    0.00666   -0.05011    0.04563
 58 Pd    0.02504   -0.00838    0.00914
 59 Pd    0.01265    0.01364    0.00781
 60 Pd   -0.03453    0.00973    0.01778
 61 Pd    0.01735   -0.01877    0.02099
 62 Pd   -0.00048    0.00196    0.01053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.655799   -0.006910    9.988017    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.084302    2.477267    9.977030    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.526992   -0.001550    9.854569    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.969280    2.480382    9.873999    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377846    3.263081   12.316492    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.990557    0.822806   12.281415    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551569    3.300991   12.277368    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.103077    0.818963   12.294656    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.538496    1.631139   14.654903    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.007176    4.122621   14.733785    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.407499    1.631495   14.637349    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.800358    4.108417   14.741705    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.277199    4.922772   16.969872    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.829912    2.387867   16.961447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.955438    2.400262   16.982328    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.529633    4.947366    9.996497    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.952918    7.385007   10.011890    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.358825    4.925326    9.988540    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.755754    7.385100    9.988143    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.225314    8.193402   12.301322    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.788960    5.738569   12.317207    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.343541    8.191291   12.326063    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.946243    5.737818   12.317946    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.393515    6.577243   14.696573    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.768887    8.993681   14.635152    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214972    6.551847   14.652543    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.644603    8.994707   14.649592    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.393262   -0.001375   16.970723    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.638882    7.359026   16.982841    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.519026   -0.020353   16.996844    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.810976    7.392120   16.940304    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.427821   -0.003410   10.008628    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.819713    2.429450   10.018743    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.868398    0.003864   10.017306    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.297257    2.423439   10.005529    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.676414    3.282864   12.319283    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.257841    0.817662   12.335245    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.221765    3.255280   12.318101    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.803727    0.817063   12.338672    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.220517    1.632218   14.628114    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.617050    4.091825   14.629701    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.664857    1.627022   14.650999    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.089940    4.090544   14.639474    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.483884    4.915490   16.984183    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.095122    2.446132   17.003417    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.686566    4.919236   16.976814    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.274273    2.460412   16.947233    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.218947    4.878197    9.872190    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.665109    7.363153    9.901399    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.726675    4.896244   10.012650    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.161839    7.381615   10.009103    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.537607    8.206570   12.315091    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.114131    5.745152   12.303665    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.074971    8.186929   12.315424    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.646364    5.730361   12.322744    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.034083    6.549784   14.636417    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.483681    9.029798   14.627897    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.544365    6.584027   14.644348    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.965759    9.026650   14.619704    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.697365    0.003491   16.942804    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950575    7.426686   16.946267    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.873350   -0.004679   16.930370    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.103078    7.385877   16.955129    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:43:14  -181.779851  -2.60
iter:   2 17:45:43  -181.578957  -2.82  -2.44
iter:   3 17:48:14  -181.812989c -3.35  -2.62
iter:   4 17:50:44  -181.256965  -3.88  -2.41
iter:   5 17:53:13  -181.253660  -4.65  -3.13
iter:   6 17:55:31  -181.248241c -4.78  -3.20
iter:   7 17:57:49  -181.246032c -4.86  -3.32
iter:   8 18:00:06  -181.244903c -5.22  -3.49
iter:   9 18:02:21  -181.245771c -5.65  -3.58
iter:  10 18:05:01  -181.248624c -5.39  -3.56
iter:  11 18:07:58  -181.244050c -5.56  -3.39
iter:  12 18:10:49  -181.243643c -5.94  -3.80
iter:  13 18:13:46  -181.243779c -6.36  -3.89
iter:  14 18:16:28  -181.243569c -6.55  -3.94
iter:  15 18:19:02  -181.243796c -6.37  -4.02c
iter:  16 18:21:35  -181.243627c -6.63  -4.09c
iter:  17 18:24:08  -181.243486c -6.87  -3.98
iter:  18 18:26:43  -181.243393c -7.06  -4.28c
iter:  19 18:29:17  -181.243443c -7.24  -4.37c
iter:  20 18:31:55  -181.243379c -7.28  -4.43c
iter:  21 18:34:32  -181.243444c -7.34  -4.51c
iter:  22 18:37:09  -181.243409c -7.58c -4.55c

Converged after 22 iterations.

Dipole moment: (-24.493060, 1.612276, 0.118038) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -323.948823
Potential:      +50.664795
External:        +0.000000
XC:             +98.573079
Entropy (-ST):   -3.577489
Local:           -4.743715
--------------------------
Free energy:   -183.032153
Extrapolated:  -181.243409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49582    1.36300
  0   473     -0.49076    1.34081
  0   474     -0.48483    1.31436
  0   475     -0.46651    1.22961

  1   472     -0.44738    1.13725
  1   473     -0.43245    1.06341
  1   474     -0.42913    1.04684
  1   475     -0.41313    0.96688


Fermi level: -0.41975

No gap

Forces in eV/Ang:
  0 Pd    0.03969   -0.00914   -0.00421
  1 Pd    0.03129    0.00575   -0.00663
  2 Au    0.01313   -0.00119   -0.02945
  3 Au    0.01001   -0.00040    0.01382
  4 Pd   -0.03451    0.00624    0.01527
  5 Pd   -0.01781    0.01311   -0.02497
  6 Pd    0.00111   -0.00113   -0.02334
  7 Au    0.00973    0.00224   -0.01758
  8 Au   -0.00026   -0.01701   -0.02403
  9 Au    0.02338   -0.02162    0.01550
 10 Pd   -0.02590    0.01981    0.01300
 11 Au   -0.02814   -0.00279    0.01901
 12 Pd   -0.01035    0.00330    0.01323
 13 Pd   -0.01912   -0.00333    0.01560
 14 Pd   -0.01838   -0.02288    0.02951
 15 Pd    0.01136   -0.01776    0.02793
 16 Pd    0.01413   -0.02652    0.02490
 17 Pd    0.00729   -0.00811    0.01539
 18 Pd    0.02819   -0.01480   -0.01530
 19 Pd    0.00668    0.00554   -0.02480
 20 Au   -0.00574    0.01243    0.02440
 21 Pd    0.04042   -0.00454   -0.00815
 22 Pd    0.00877   -0.00651    0.00950
 23 Pd    0.01590    0.00053   -0.00004
 24 Pd    0.02976   -0.00897   -0.00673
 25 Pd    0.00610    0.03477   -0.00297
 26 Au   -0.01835   -0.00387   -0.03992
 27 Pd   -0.01089   -0.02294    0.00765
 28 Pd    0.00035    0.01625   -0.01296
 29 Pd   -0.00408    0.00854   -0.02195
 30 Pd    0.00100    0.00628   -0.00812
 31 Pd   -0.03581    0.00440   -0.02582
 32 Pd   -0.03683    0.01854    0.00191
 33 Pd   -0.00519   -0.00007    0.01371
 34 Pd   -0.00951    0.03660    0.01328
 35 Pd    0.03060    0.01765   -0.00997
 36 Pd    0.00908    0.01672   -0.00505
 37 Pd   -0.00448    0.01634   -0.00347
 38 Pd   -0.01475    0.00631   -0.00816
 39 Pd   -0.00038    0.01057   -0.00413
 40 Pd    0.03103    0.03696   -0.00194
 41 Pd    0.02539   -0.00016   -0.01383
 42 Au   -0.02307   -0.00191   -0.00802
 43 Pd   -0.01114   -0.00336    0.05340
 44 Pd    0.01637   -0.00827   -0.00807
 45 Pd    0.00950   -0.00711   -0.00969
 46 Pd    0.02012   -0.01036    0.00556
 47 Au   -0.01178    0.01403    0.00136
 48 Au   -0.00102    0.01348   -0.01824
 49 Pd    0.00271    0.00399    0.00422
 50 Pd   -0.03817   -0.01808    0.00742
 51 Pd   -0.00629   -0.02034    0.00722
 52 Pd   -0.00146   -0.02834   -0.00954
 53 Pd   -0.03098   -0.00225   -0.01102
 54 Pd    0.01348    0.00194   -0.02331
 55 Pd   -0.03359   -0.01172   -0.01654
 56 Pd   -0.02191   -0.00817   -0.00321
 57 Au   -0.00083    0.01046    0.00999
 58 Pd    0.00250    0.00096   -0.00090
 59 Pd    0.01547   -0.00321   -0.00929
 60 Pd   -0.00350   -0.02297    0.01170
 61 Pd    0.00018    0.00236    0.00676
 62 Pd    0.00219   -0.00556    0.01812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.659946   -0.008578    9.986574    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.088364    2.477448    9.974472    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.528417   -0.001279    9.841766    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.970255    2.480748    9.867194    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371600    3.264827   12.319214    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.985866    0.825605   12.272032    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554818    3.300411   12.273125    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.106941    0.819025   12.288294    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.538700    1.629923   14.651354    ( 0.0000,  0.0000,  0.0000)
   9 Au     8.008656    4.120025   14.743197    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.402051    1.634601   14.639373    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797055    4.109516   14.749952    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.281057    4.923545   16.976777    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.830641    2.381306   16.967061    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.951380    2.390919   16.989173    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.531328    4.946193    9.998411    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.954694    7.382082   10.015088    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.359685    4.924485    9.990879    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.759343    7.383534    9.986909    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.227906    8.195877   12.291433    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.789617    5.738516   12.319635    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.349494    8.189189   12.325847    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.948408    5.735599   12.323023    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.396318    6.577511   14.699146    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.774520    8.994564   14.631773    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216188    6.557009   14.651517    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.641487    8.995734   14.644868    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.391730   -0.006593   16.973912    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.639836    7.361943   16.985192    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.517402   -0.020555   16.996949    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.813250    7.394356   16.941656    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.423955   -0.003262   10.005360    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.815638    2.431319   10.020779    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.868081    0.003838   10.018937    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.296568    2.426809   10.007360    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.680502    3.284332   12.319259    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.259996    0.820667   12.335523    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.218451    3.261302   12.317053    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.800899    0.818398   12.339363    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.219856    1.635851   14.627377    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.620248    4.097389   14.629167    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.670155    1.627374   14.649353    ( 0.0000,  0.0000,  0.0000)
  42 Au     5.089301    4.088998   14.639089    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.475835    4.915424   16.993361    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.095579    2.444132   17.005620    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.688262    4.918046   16.977681    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.276617    2.459421   16.949260    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.217411    4.879336    9.865650    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.665413    7.364196    9.893640    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.726937    4.896619   10.013961    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.158711    7.380097   10.009204    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.536321    8.203634   12.317195    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.113878    5.741052   12.304453    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.068912    8.186020   12.312950    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.645030    5.731752   12.314506    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.029107    6.547520   14.635039    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.479453    9.028470   14.627864    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.543842    6.583403   14.647278    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966315    9.026981   14.618631    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.699364    0.004210   16.942332    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.947792    7.427937   16.948860    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.874848   -0.005683   16.930720    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.101887    7.386113   16.957686    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:40:57  -181.758674  -2.95
iter:   2 18:43:33  -185.708677  -2.56  -2.47
iter:   3 18:46:11  -181.403960  -2.91  -2.02
iter:   4 18:48:48  -181.256063  -3.90  -2.80
iter:   5 18:51:16  -181.258799c -4.52  -3.27
iter:   6 18:53:36  -181.251574c -5.17  -3.25
iter:   7 18:55:57  -181.249159c -5.19  -3.44
iter:   8 18:58:18  -181.248779c -5.38  -3.61
iter:   9 19:00:37  -181.248431c -5.95  -3.74
iter:  10 19:02:57  -181.248137c -6.06  -3.82
iter:  11 19:05:19  -181.248064c -6.09  -3.95
iter:  12 19:07:40  -181.249087c -6.18  -3.94
iter:  13 19:10:01  -181.247798c -6.44  -3.81
iter:  14 19:12:21  -181.247753c -7.02  -4.15c
iter:  15 19:14:42  -181.247672c -7.04  -4.22c
iter:  16 19:17:02  -181.247550c -6.97  -4.27c
iter:  17 19:19:23  -181.247515c -7.19  -4.47c
iter:  18 19:21:47  -181.247738c -7.05  -4.50c
iter:  19 19:25:02  -181.247545c -7.51c -4.28c

Converged after 19 iterations.

Dipole moment: (-23.905712, 2.153794, 0.116240) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -325.369894
Potential:      +51.813922
External:        +0.000000
XC:             +98.836988
Entropy (-ST):   -3.574871
Local:           -4.741126
--------------------------
Free energy:   -183.034980
Extrapolated:  -181.247545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.49644    1.36204
  0   473     -0.49185    1.34195
  0   474     -0.48579    1.31491
  0   475     -0.46694    1.22771

  1   472     -0.44826    1.13748
  1   473     -0.43371    1.06549
  1   474     -0.42973    1.04568
  1   475     -0.41451    0.96962


Fermi level: -0.42059

No gap

Forces in eV/Ang:
  0 Pd    0.01049   -0.00045    0.00345
  1 Pd    0.01065    0.00811   -0.00778
  2 Au    0.00466    0.00035   -0.01857
  3 Au    0.00869    0.00344    0.01653
  4 Pd    0.00310   -0.00281    0.01807
  5 Pd    0.01653    0.00060    0.01061
  6 Pd   -0.01752    0.00557    0.00834
  7 Au   -0.01847    0.00063   -0.00372
  8 Au    0.00052    0.00794   -0.01028
  9 Au   -0.02407    0.00814    0.01773
 10 Pd    0.01167   -0.01724    0.01390
 11 Au    0.02771   -0.00228    0.01450
 12 Pd   -0.02128    0.00031   -0.02466
 13 Pd   -0.02173    0.01302   -0.00688
 14 Pd   -0.00887    0.00257    0.01250
 15 Pd    0.01091   -0.00428    0.02463
 16 Pd    0.00071   -0.01050    0.03204
 17 Pd    0.00429   -0.00430    0.01696
 18 Pd    0.01585   -0.01488   -0.02070
 19 Pd   -0.00525   -0.00889    0.00044
 20 Au   -0.00127    0.00996    0.02419
 21 Pd    0.00313    0.01998   -0.00251
 22 Pd   -0.00563    0.01260    0.01182
 23 Pd   -0.00947    0.01086    0.00196
 24 Pd   -0.01754   -0.01642    0.00091
 25 Pd   -0.00682   -0.01016    0.00491
 26 Au    0.01824    0.00396   -0.02298
 27 Pd   -0.00568   -0.00625   -0.01608
 28 Pd   -0.00489    0.00099   -0.02975
 29 Pd    0.00311    0.00347   -0.02865
 30 Pd   -0.01023   -0.00309   -0.01448
 31 Pd   -0.00603    0.00515   -0.01911
 32 Pd   -0.01798    0.00803    0.00315
 33 Pd   -0.00043   -0.00229    0.03074
 34 Pd   -0.00679    0.01917    0.01801
 35 Pd    0.00145    0.00375   -0.01416
 36 Pd   -0.00761    0.00077   -0.00578
 37 Pd    0.01319   -0.01461    0.01873
 38 Pd   -0.00493   -0.00163   -0.00344
 39 Pd    0.00541   -0.00189    0.00121
 40 Pd   -0.01827    0.00311    0.00045
 41 Pd   -0.01776   -0.00862   -0.01170
 42 Au    0.01706    0.01004    0.01089
 43 Pd    0.02091   -0.00846    0.01885
 44 Pd    0.02040   -0.00254   -0.02239
 45 Pd   -0.00946   -0.00132   -0.01113
 46 Pd    0.00668   -0.00829   -0.01676
 47 Au   -0.00700    0.00839    0.01539
 48 Au   -0.00018    0.00348   -0.01770
 49 Pd    0.00164    0.00003   -0.01223
 50 Pd   -0.01753   -0.01079    0.02022
 51 Pd   -0.00226    0.00076   -0.00123
 52 Pd    0.00649    0.00654   -0.00331
 53 Pd    0.01167    0.00504   -0.00831
 54 Pd    0.01420   -0.00527    0.01017
 55 Pd    0.00081    0.01078   -0.01271
 56 Pd   -0.00613    0.00830   -0.00453
 57 Au   -0.00098   -0.00168    0.01404
 58 Pd    0.00412    0.00621    0.00067
 59 Pd    0.00264   -0.01736   -0.01871
 60 Pd    0.01465   -0.03037    0.00059
 61 Pd   -0.00603    0.00844   -0.00703
 62 Pd    0.00578   -0.00861    0.00718

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    48.143    48.142   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    264.628   264.628   1.1% |
Hamiltonian:                                29.629     0.131   0.0% |
 Atomic:                                     3.886     2.016   0.0% |
  XC Correction:                             1.871     1.871   0.0% |
 Calculate atomic Hamiltonians:             18.610    18.610   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 6.934     6.934   0.0% |
LCAO initialization:                       250.144     0.502   0.0% |
 LCAO eigensolver:                          12.051     0.005   0.0% |
  Calculate projections:                     0.167     0.167   0.0% |
  DenseAtomicCorrection:                     0.123     0.123   0.0% |
  Distribute overlap matrix:                 0.022     0.022   0.0% |
  Orbital Layouts:                           1.797     1.797   0.0% |
  Potential matrix:                          9.865     9.865   0.0% |
  Sum over cells:                            0.072     0.072   0.0% |
 LCAO to grid:                             234.793   234.793   1.0% |
 Set positions (LCAO WFS):                   2.798     0.590   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.634     1.634   0.0% |
  ST tci:                                    0.463     0.463   0.0% |
  mktci:                                     0.106     0.106   0.0% |
PWDescriptor:                                0.701     0.701   0.0% |
Redistribute:                                0.072     0.072   0.0% |
SCF-cycle:                               23550.196   407.934   1.7% ||
 Davidson:                               20983.572  4451.713  18.4% |------|
  Apply H:                                1618.484  1591.246   6.6% |--|
   HMM T:                                   27.238    27.238   0.1% |
  Subspace diag:                          3328.981     0.048   0.0% |
   calc_h_matrix:                         2243.361   670.226   2.8% ||
    Apply H:                              1573.135  1545.452   6.4% |--|
     HMM T:                                 27.683    27.683   0.1% |
   diagonalize:                             71.970    71.970   0.3% |
   rotate_psi:                            1013.602  1013.602   4.2% |-|
  calc. matrices:                         7391.303  4202.138  17.3% |------|
   Apply H:                               3189.165  3135.535  12.9% |----|
    HMM T:                                  53.631    53.631   0.2% |
  diagonalize:                            2211.351  2211.351   9.1% |---|
  rotate_psi:                             1981.739  1981.739   8.2% |--|
 Density:                                 1370.928     0.010   0.0% |
  Atomic density matrices:                   3.645     3.645   0.0% |
  Mix:                                     535.146   535.146   2.2% ||
  Multipole moments:                         0.205     0.205   0.0% |
  Pseudo density:                          831.922   831.914   3.4% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              709.395     3.310   0.0% |
  Atomic:                                   97.263    51.843   0.2% |
   XC Correction:                           45.421    45.421   0.2% |
  Calculate atomic Hamiltonians:           438.476   438.476   1.8% ||
  Communicate:                               0.066     0.066   0.0% |
  Poisson:                                   1.598     1.598   0.0% |
  XC 3D grid:                              168.681   168.681   0.7% |
 Orthonormalize:                            78.369     0.004   0.0% |
  calc_s_matrix:                            14.586    14.586   0.1% |
  inverse-cholesky:                          0.970     0.970   0.0% |
  projections:                              42.651    42.651   0.2% |
  rotate_psi_s:                             20.158    20.158   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      96.123    96.123   0.4% |
-------------------------------------------------------------------
Total:                                             24239.637 100.0%

Memory usage: 2.05 GiB
Date: Mon Mar 27 19:25:57 2023
