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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 12:33:14 2023
Arch:   x86_64
Pid:    92327
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: -13577760.494947

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: 253.92 MiB
  Calculator: 1139.38 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: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 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: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     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 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     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 Pd    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 Au     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 Au    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 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Au    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 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Au    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 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     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 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    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 Au     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 Pd     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 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     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 12:40:15  -237.479315
iter:   2 12:42:38  -220.831137  -1.28  -1.20
iter:   3 12:45:17  -224.771274  -1.43  -1.26
iter:   4 12:47:37  -216.655553  -1.12  -1.27
iter:   5 12:49:58  -198.586237  -0.77  -1.35
iter:   6 12:52:14  -191.882482  -1.74  -1.69
iter:   7 12:54:37  -185.869816  -1.89  -1.78
iter:   8 12:57:02  -184.359505  -2.34  -1.84
iter:   9 12:59:21  -184.764888  -2.21  -1.93
iter:  10 13:01:44  -182.961089  -2.45  -2.00
iter:  11 13:04:06  -182.768088  -3.03  -2.11
iter:  12 13:06:27  -182.602429c -3.04  -2.16
iter:  13 13:08:37  -182.429069c -3.00  -2.25
iter:  14 13:10:56  -182.375396c -3.11  -2.35
iter:  15 13:13:18  -182.411768c -3.76  -2.48
iter:  16 13:16:28  -182.323584c -3.61  -2.50
iter:  17 13:19:19  -182.276756c -3.70  -2.61
iter:  18 13:21:43  -182.274732c -4.17  -2.81
iter:  19 13:24:13  -182.263279c -4.26  -2.85
iter:  20 13:26:41  -182.257853c -4.43  -3.00
iter:  21 13:29:12  -182.259880c -4.69  -3.13
iter:  22 13:31:41  -182.258105c -5.24  -3.18
iter:  23 13:34:10  -182.257045c -5.28  -3.23
iter:  24 13:36:39  -182.254862c -5.29  -3.30
iter:  25 13:39:06  -182.256194c -5.34  -3.42
iter:  26 13:41:34  -182.254636c -5.65  -3.50
iter:  27 13:44:05  -182.254624c -5.88  -3.61
iter:  28 13:46:37  -182.255153c -5.60  -3.67
iter:  29 13:49:16  -182.254099c -5.93  -3.60
iter:  30 13:51:50  -182.253224c -6.14  -3.81
iter:  31 13:54:24  -182.253436c -6.62  -3.96
iter:  32 13:56:59  -182.253133c -6.61  -4.04c
iter:  33 13:59:32  -182.253122c -6.74  -4.13c
iter:  34 14:02:06  -182.253120c -6.89  -4.23c
iter:  35 14:04:42  -182.253120c -7.19  -4.20c
iter:  36 14:07:19  -182.253031c -7.39  -4.31c
iter:  37 14:10:01  -182.253157c -7.57c -4.38c

Converged after 37 iterations.

Dipole moment: (-33.828244, -0.033171, 0.041809) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -314.541377
Potential:      +43.762592
External:        +0.000000
XC:             +94.726350
Entropy (-ST):   -3.554079
Local:           -4.423683
--------------------------
Free energy:   -184.030197
Extrapolated:  -182.253157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51752    1.47022
  0   470     -0.49698    1.38648
  0   471     -0.48303    1.32560
  0   472     -0.46699    1.25213

  1   469     -0.44218    1.13288
  1   470     -0.42931    1.06917
  1   471     -0.42286    1.03702
  1   472     -0.41542    0.99986


Fermi level: -0.41545

No gap

Forces in eV/Ang:
  0 Pd   -0.10744    0.09908   -0.06667
  1 Au   -0.20476   -0.02933   -0.43024
  2 Pd    0.08025   -0.10784    0.01079
  3 Au    0.20052    0.00166   -0.43109
  4 Pd    0.09774    0.08735    0.21424
  5 Pd    0.01811   -0.15606    0.26230
  6 Pd   -0.02307    0.12756    0.31415
  7 Pd    0.05436    0.03051    0.24295
  8 Pd   -0.12407   -0.07455   -0.27799
  9 Pd    0.21911    0.12711   -0.10223
 10 Pd   -0.08697    0.15497   -0.35679
 11 Pd   -0.36633    0.22514    0.13678
 12 Pd    0.02237   -0.02444   -0.10288
 13 Pd    0.02700    0.22793   -0.04914
 14 Au    0.04378    0.15823    0.25593
 15 Pd    0.08042    0.12983    0.06561
 16 Pd   -0.08235   -0.05644   -0.05421
 17 Pd   -0.01942   -0.01962    0.05747
 18 Au    0.12673   -0.06134   -0.57952
 19 Pd    0.30070    0.06247    0.21554
 20 Pd    0.07865   -0.28422    0.22314
 21 Au   -0.16270    0.10412    0.17461
 22 Pd   -0.08328   -0.14797    0.11914
 23 Pd   -0.07370   -0.28855    0.13618
 24 Pd    0.06913    0.15672   -0.07360
 25 Pd   -0.02455    0.02776   -0.15627
 26 Pd   -0.11689   -0.05942   -0.23557
 27 Au   -0.21552    0.00380    0.47454
 28 Pd   -0.08716   -0.09181   -0.06188
 29 Pd   -0.10632   -0.00480   -0.03496
 30 Au   -0.04454   -0.09315    0.20528
 31 Pd   -0.01397   -0.00538    0.07588
 32 Pd    0.11581   -0.01312    0.10795
 33 Pd    0.04794    0.14344    0.10948
 34 Pd   -0.12135    0.00198    0.12151
 35 Pd   -0.00846    0.02930    0.04550
 36 Pd   -0.04261    0.07490   -0.08032
 37 Pd   -0.07597    0.03703   -0.27972
 38 Pd   -0.04289   -0.01852   -0.08398
 39 Au   -0.11408    0.00571   -0.23510
 40 Au    0.09980    0.21018    0.00958
 41 Pd    0.28592   -0.12233   -0.07723
 42 Pd    0.05600   -0.07102   -0.23930
 43 Au    0.14368   -0.06036    0.25958
 44 Pd   -0.17322   -0.12321   -0.09063
 45 Pd   -0.14279   -0.06159    0.04566
 46 Pd    0.13501    0.07159    0.14704
 47 Pd    0.08427   -0.09759    0.10126
 48 Pd   -0.00622    0.01402    0.06393
 49 Pd   -0.14657    0.00072    0.09648
 50 Au    0.00665    0.00039   -0.40066
 51 Pd   -0.06427    0.02952    0.17693
 52 Pd    0.01380   -0.08461    0.23334
 53 Pd   -0.11271    0.05455    0.20989
 54 Pd   -0.01237    0.05622   -0.07609
 55 Pd   -0.05566    0.06043   -0.27218
 56 Pd   -0.08393   -0.13951   -0.52530
 57 Pd    0.16107   -0.02814   -0.36192
 58 Pd    0.12280   -0.16678   -0.08778
 59 Pd    0.08776    0.08697   -0.07699
 60 Pd    0.15322    0.02526   -0.16017
 61 Au    0.29132    0.03479    0.62684
 62 Au   -0.08629   -0.16949    0.44966

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691528    0.009908    9.993333    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.100560    2.454439    9.956976    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547826   -0.010784   10.001079    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.978617    2.457538    9.956891    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387103    3.285231   12.338256    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960376    0.803518   12.343062    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537493    3.289252   12.348248    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126472    0.822175   12.341127    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.527394    1.630793   14.605867    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.980476    4.108332   14.623442    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.368632    1.653745   14.597987    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.759460    4.118134   14.647343    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217095    4.912300   16.940210    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798794    2.480165   16.945583    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.962943    2.473195   16.976091    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.547843    4.927727   10.006561    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950330    7.366472    9.994579    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375388    4.912782   10.005747    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.808767    7.365982    9.942048    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.244928    8.197487   12.338387    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.803958    5.705446   12.339147    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.361059    8.201652   12.334294    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.950237    5.719071   12.328746    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.369959    6.524137   14.647283    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803007    9.026036   14.626305    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.212404    6.555769   14.618038    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.621934    9.004422   14.610108    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.355778    0.000380   16.997952    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.624907    7.362935   16.944310    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.529169   -0.000480   16.947002    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.791640    7.362802   16.971025    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.375933   -0.000538   10.007588    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.807674    2.456060   10.010795    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.869537    0.014344   10.010948    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.271373    2.457570   10.012151    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.701426    3.279427   12.321383    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.279246    0.826614   12.308800    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207261    3.280199   12.288861    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.791805    0.817273   12.308435    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.203450    1.638819   14.610155    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.643602    4.116638   14.634623    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.730864    1.626015   14.625942    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.126636    4.088518   14.609735    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.554169    4.908708   16.976456    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.103714    2.445051   16.941435    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.687993    4.908585   16.955064    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.297008    2.464532   16.965202    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.223285    4.904985   10.010126    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633001    7.373519   10.006393    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.687615    4.914816   10.009648    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121701    7.372156    9.959934    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.533374    8.194192   12.334526    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122416    5.725407   12.340167    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.041116    8.196695   12.337822    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632385    5.739490   12.309223    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.046821    6.559035   14.606447    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.462758    8.996413   14.581135    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.555907    6.550178   14.597473    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.970845    8.993687   14.624887    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.711048    0.008697   16.942798    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.973887    7.374642   16.934481    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.893874    0.003479   17.013182    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.112407    7.355167   16.995464    ( 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 14:13:59  -186.380249  -1.64
iter:   2 14:16:41  -188.496763  -2.03  -2.02
iter:   3 14:19:23  -184.562741  -2.34  -1.93
iter:   4 14:22:06  -183.036966  -2.89  -2.15
iter:   5 14:24:44  -182.659350  -3.29  -2.41
iter:   6 14:27:23  -182.573642c -3.61  -2.63
iter:   7 14:30:01  -182.535461c -3.66  -2.77
iter:   8 14:32:36  -182.526151c -3.92  -2.89
iter:   9 14:35:16  -182.523574c -4.35  -3.01
iter:  10 14:37:58  -182.525721c -4.76  -3.07
iter:  11 14:40:39  -182.515173c -4.91  -3.08
iter:  12 14:43:16  -182.513726c -4.74  -3.21
iter:  13 14:45:57  -182.513261c -5.20  -3.33
iter:  14 14:48:41  -182.513293c -5.49  -3.40
iter:  15 14:51:24  -182.513293c -5.47  -3.48
iter:  16 14:54:04  -182.515715c -5.41  -3.50
iter:  17 14:56:45  -182.512446c -5.69  -3.48
iter:  18 14:59:25  -182.512207c -6.08  -3.68
iter:  19 15:02:07  -182.511991c -6.08  -3.79
iter:  20 15:04:50  -182.512164c -6.25  -3.87
iter:  21 15:07:35  -182.511876c -6.35  -3.94
iter:  22 15:10:17  -182.512329c -6.38  -4.00
iter:  23 15:13:03  -182.511922c -6.72  -3.96
iter:  24 15:15:53  -182.511947c -7.00  -4.07c
iter:  25 15:18:40  -182.511911c -7.00  -4.15c
iter:  26 15:21:26  -182.512022c -7.03  -4.20c
iter:  27 15:24:14  -182.511881c -7.27  -4.27c
iter:  28 15:26:59  -182.512043c -7.42c -4.31c

Converged after 28 iterations.

Dipole moment: (-34.179377, -1.867334, 0.039589) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -334.743382
Potential:      +61.567533
External:        +0.000000
XC:             +96.808200
Entropy (-ST):   -3.556210
Local:           -4.366288
--------------------------
Free energy:   -184.290148
Extrapolated:  -182.512043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52465    1.47645
  0   470     -0.50097    1.37995
  0   471     -0.48369    1.30372
  0   472     -0.47281    1.25353

  1   469     -0.44832    1.13590
  1   470     -0.43371    1.06359
  1   471     -0.42914    1.04082
  1   472     -0.42262    1.00826


Fermi level: -0.42097

No gap

Forces in eV/Ang:
  0 Pd   -0.01766   -0.01069    0.01783
  1 Au    0.02114    0.00155   -0.14569
  2 Pd    0.01871   -0.00661    0.08804
  3 Au   -0.00105   -0.00503   -0.08484
  4 Pd   -0.02968   -0.02189   -0.05253
  5 Pd    0.00130    0.07954   -0.06278
  6 Pd    0.04501   -0.05531   -0.11844
  7 Pd    0.02353    0.04740   -0.11919
  8 Pd    0.09546    0.04219    0.04066
  9 Pd   -0.01667   -0.01080    0.12837
 10 Pd   -0.08459   -0.00758    0.03757
 11 Pd   -0.04101    0.06576    0.17224
 12 Pd   -0.01373   -0.01062   -0.08680
 13 Pd    0.02991    0.05944   -0.12491
 14 Au    0.00244    0.03887    0.01742
 15 Pd   -0.00474   -0.01651    0.10659
 16 Pd    0.00270    0.01123    0.05465
 17 Pd    0.03128    0.00985    0.10738
 18 Au   -0.00106   -0.01949   -0.12404
 19 Pd   -0.07305   -0.05799   -0.06613
 20 Pd   -0.00454    0.05694   -0.00474
 21 Au    0.12594   -0.12915   -0.14237
 22 Pd    0.04155   -0.01132   -0.03765
 23 Pd    0.04487   -0.05551    0.10910
 24 Pd    0.02304   -0.09003    0.05026
 25 Pd   -0.09784    0.04635   -0.01740
 26 Pd    0.00727    0.03005    0.13928
 27 Au    0.02981    0.00316    0.07705
 28 Pd   -0.05686   -0.04674   -0.12188
 29 Pd   -0.04182    0.01642   -0.08564
 30 Au   -0.00741   -0.04732    0.05423
 31 Pd   -0.00200   -0.02739    0.08706
 32 Pd    0.01890   -0.00953    0.04342
 33 Pd    0.00493    0.02542    0.07411
 34 Pd   -0.03749    0.01083    0.02851
 35 Pd   -0.01076   -0.02017   -0.04279
 36 Pd   -0.00249    0.07197   -0.00270
 37 Pd   -0.00316    0.02779    0.01354
 38 Pd   -0.04219    0.01589   -0.12162
 39 Au    0.02587    0.01394    0.05289
 40 Au   -0.06300   -0.06166   -0.05247
 41 Pd   -0.05363   -0.00483   -0.03709
 42 Pd    0.08762    0.01951    0.07559
 43 Au    0.01851   -0.00263    0.02715
 44 Pd   -0.03086   -0.01957   -0.10938
 45 Pd    0.00359   -0.02207   -0.01692
 46 Pd    0.03577    0.02034   -0.02309
 47 Pd    0.01687   -0.01179    0.02566
 48 Pd    0.03232    0.01837    0.05703
 49 Pd   -0.03680    0.01233    0.08953
 50 Au   -0.02507    0.01678   -0.11328
 51 Pd   -0.08075   -0.03065   -0.12466
 52 Pd   -0.04022    0.05010   -0.05383
 53 Pd    0.03856   -0.05124   -0.12838
 54 Pd   -0.00361    0.00866   -0.06337
 55 Pd    0.05167    0.04938    0.00189
 56 Pd   -0.02932   -0.01123    0.12567
 57 Pd   -0.00469   -0.04936    0.04784
 58 Pd   -0.01611    0.01651    0.10003
 59 Pd    0.06441    0.01905   -0.06567
 60 Pd    0.02421    0.00179   -0.13315
 61 Au   -0.01199    0.01487    0.18339
 62 Au    0.00555   -0.00430    0.08620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688263    0.010146    9.994266    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.099970    2.454202    9.936192    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550832   -0.012919   10.010276    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.981215    2.457043    9.942351    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385371    3.284160   12.335747    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960753    0.809590   12.340148    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541809    3.285287   12.340311    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129624    0.827459   12.332152    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535533    1.634124   14.606295    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.981719    4.108937   14.635260    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358762    1.655057   14.597034    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.750301    4.127932   14.666895    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215985    4.910879   16.929898    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802233    2.489351   16.932079    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.963785    2.479326   16.981336    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.548441    4.927782   10.018404    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.949496    7.366866    9.999465    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378341    4.913529   10.017561    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.810368    7.363151    9.921475    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.241477    8.192368   12.334498    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.804553    5.707464   12.341670    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.371811    8.189780   12.322013    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.953385    5.715911   12.326484    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373577    6.514536   14.660336    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.806308    9.018895   14.630479    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.202014    6.560908   14.614141    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.621104    9.006709   14.621248    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.355934    0.000756   17.012277    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.617886    7.356891   16.930945    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.523435    0.001143   16.937726    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.790277    7.356680   16.979370    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.375539   -0.003426   10.017563    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.811181    2.454903   10.016715    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.870692    0.018892   10.020044    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.265882    2.458710   10.016722    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.700205    3.277748   12.317598    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.278415    0.835024   12.307438    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.205911    3.283556   12.286477    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.786888    0.818657   12.294799    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.204571    1.640329   14.612420    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.638472    4.113135   14.629359    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.729210    1.623868   14.621086    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.136399    4.089565   14.614276    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.558010    4.907623   16.982750    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.098204    2.441377   16.928967    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.686436    4.905485   16.953941    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.302508    2.467589   16.964813    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.226157    4.902456   10.014131    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.636240    7.375596   10.013119    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.681853    4.916093   10.020154    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.119213    7.373885    9.942881    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.524205    8.191440   12.324098    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.118467    5.729416   12.337782    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.043560    8.192164   12.327456    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.631847    5.741139   12.301681    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.051383    6.564927   14.602968    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.458611    8.993376   14.586965    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.557599    6.544724   14.597506    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.970847    8.993133   14.633985    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.718854    0.011829   16.935008    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.978444    7.375167   16.918631    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.896573    0.005477   17.040495    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.111813    7.352438   17.010394    ( 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 15:31:01  -182.982115  -2.53
iter:   2 15:33:42  -183.001979  -2.89  -2.53
iter:   3 15:36:26  -182.983099c -3.24  -2.53
iter:   4 15:39:10  -182.581782c -3.77  -2.48
iter:   5 15:41:53  -182.565405c -4.50  -3.04
iter:   6 15:44:36  -182.562473c -4.74  -3.22
iter:   7 15:47:17  -182.559866c -4.70  -3.32
iter:   8 15:49:57  -182.560037c -5.05  -3.44
iter:   9 15:52:38  -182.560032c -5.53  -3.54
iter:  10 15:55:22  -182.560905c -5.64  -3.56
iter:  11 15:58:05  -182.559103c -5.65  -3.56
iter:  12 16:00:55  -182.559315c -5.92  -3.76
iter:  13 16:03:40  -182.559001c -6.24  -3.87
iter:  14 16:06:22  -182.559143c -6.54  -3.93
iter:  15 16:09:05  -182.559118c -6.54  -3.98
iter:  16 16:11:44  -182.559535c -6.42  -3.94
iter:  17 16:14:27  -182.559034c -6.57  -3.93
iter:  18 16:17:10  -182.559105c -6.78  -4.16c
iter:  19 16:19:51  -182.558995c -7.07  -4.25c
iter:  20 16:22:34  -182.559032c -7.26  -4.31c
iter:  21 16:25:12  -182.558957c -7.11  -4.36c
iter:  22 16:27:57  -182.559077c -7.25  -4.36c
iter:  23 16:30:43  -182.558965c -7.55c -4.35c

Converged after 23 iterations.

Dipole moment: (-34.415200, -2.075717, 0.036721) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -334.482270
Potential:      +61.151770
External:        +0.000000
XC:             +96.974011
Entropy (-ST):   -3.553787
Local:           -4.425582
--------------------------
Free energy:   -184.335859
Extrapolated:  -182.558965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52762    1.47262
  0   470     -0.50486    1.37961
  0   471     -0.48649    1.29844
  0   472     -0.47442    1.24252

  1   469     -0.45205    1.13477
  1   470     -0.43674    1.05898
  1   471     -0.43191    1.03487
  1   472     -0.42586    1.00463


Fermi level: -0.42493

No gap

Forces in eV/Ang:
  0 Pd    0.00823   -0.01896    0.01215
  1 Au    0.02324    0.01113   -0.09144
  2 Pd   -0.00504    0.00844    0.04974
  3 Au   -0.01567   -0.00311   -0.06520
  4 Pd   -0.02209   -0.01073   -0.00929
  5 Pd   -0.01214    0.03549   -0.05172
  6 Pd    0.01161   -0.03746   -0.11187
  7 Pd    0.00134    0.01186   -0.08732
  8 Pd    0.04263    0.02898    0.02338
  9 Pd   -0.04020   -0.01855    0.08115
 10 Pd    0.00772   -0.04304    0.06965
 11 Pd   -0.00632   -0.00938    0.06724
 12 Pd    0.00381   -0.00437   -0.03119
 13 Pd    0.01310   -0.00900   -0.06800
 14 Au    0.01196   -0.01664    0.03450
 15 Pd   -0.02522   -0.02780    0.06378
 16 Pd    0.00394    0.01152    0.01822
 17 Pd    0.02857    0.00816    0.06546
 18 Au    0.00219   -0.00877   -0.08927
 19 Pd   -0.06065   -0.01524   -0.04743
 20 Pd   -0.00434    0.04102   -0.01770
 21 Au    0.03169   -0.02803   -0.01245
 22 Pd    0.02851    0.00871    0.02516
 23 Pd    0.00571    0.02222    0.02951
 24 Pd   -0.02183   -0.05765   -0.03453
 25 Pd   -0.01804    0.01356   -0.02249
 26 Pd    0.04019    0.02861    0.06018
 27 Au    0.04381    0.01578    0.03886
 28 Pd   -0.01528   -0.02415   -0.07864
 29 Pd    0.00655    0.01856   -0.02980
 30 Au   -0.00237   -0.02190    0.07377
 31 Pd   -0.01173   -0.00909    0.01348
 32 Pd   -0.01969    0.00793   -0.01637
 33 Pd    0.00550   -0.01451    0.01149
 34 Pd    0.01363    0.00653   -0.02390
 35 Pd    0.04843   -0.00652   -0.02134
 36 Pd    0.02048   -0.04006    0.05773
 37 Pd   -0.03360    0.03035    0.10995
 38 Pd   -0.01517    0.01157    0.04438
 39 Au   -0.04026   -0.05222    0.03952
 40 Au   -0.00274    0.00270   -0.06540
 41 Pd   -0.03575    0.00509   -0.06320
 42 Pd    0.02315    0.02091    0.03410
 43 Au   -0.01620    0.02479    0.04173
 44 Pd    0.01583    0.01459   -0.06547
 45 Pd    0.02234   -0.00046   -0.03718
 46 Pd   -0.00145   -0.00440   -0.02158
 47 Pd   -0.01327    0.01985   -0.01160
 48 Pd    0.00325    0.01127   -0.00359
 49 Pd    0.01502   -0.00138    0.03176
 50 Au    0.00557   -0.00612   -0.10645
 51 Pd    0.00195   -0.01094   -0.04232
 52 Pd   -0.00958    0.01427   -0.04786
 53 Pd    0.01387   -0.00884   -0.04685
 54 Pd   -0.01820   -0.00333    0.03532
 55 Pd    0.01865   -0.00701    0.03546
 56 Pd    0.01717    0.04507    0.15414
 57 Pd   -0.02390   -0.00355    0.05680
 58 Pd   -0.04020    0.01665   -0.01704
 59 Pd    0.01464   -0.00657   -0.02127
 60 Pd   -0.02253    0.00816   -0.05007
 61 Au   -0.03397    0.01898    0.08971
 62 Au    0.01301    0.01444    0.03727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687229    0.008133    9.995994    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.101593    2.455590    9.909284    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.552022   -0.013440   10.022089    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.981600    2.456360    9.922217    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382012    3.282772   12.335061    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959171    0.816401   12.333062    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545276    3.278825   12.322111    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131652    0.831841   12.316736    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544622    1.639444   14.607747    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977846    4.107386   14.652139    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354994    1.650218   14.604456    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.742239    4.132598   14.686966    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216298    4.909376   16.919718    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805988    2.493837   16.915234    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.966393    2.480710   16.991180    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.545443    4.924572   10.034020    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.949047    7.368351   10.003943    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.383908    4.914957   10.033356    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.812487    7.360040    9.893713    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.233094    8.188329   12.327264    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.804805    5.712304   12.341900    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.379975    8.181204   12.316306    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958477    5.714647   12.330475    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.375387    6.511419   14.671715    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.804901    9.008164   14.626232    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.194530    6.565471   14.607609    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.626031    9.011654   14.633410    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.361001    0.003419   17.028573    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.611739    7.349734   16.912385    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.521089    0.004701   16.928790    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.788939    7.349830   16.996252    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.373414   -0.006132   10.024597    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.810598    2.455534   10.017619    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872458    0.019804   10.026679    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.264619    2.460237   10.015986    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.707186    3.276262   12.313029    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280897    0.833002   12.315196    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.199422    3.290061   12.300253    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.782040    0.820900   12.295179    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.197771    1.632856   14.617552    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.636703    4.113863   14.616954    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.725366    1.622693   14.608454    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.144684    4.092674   14.619500    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.558357    4.910518   16.994206    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.096830    2.441025   16.912603    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.688036    4.903556   16.948036    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.305798    2.468825   16.962534    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.226034    4.903639   10.014902    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.638081    7.378370   10.015989    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.680475    4.916430   10.030453    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.119076    7.373672    9.915477    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.520031    8.188803   12.314531    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.115395    5.732638   12.331279    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.045808    8.189308   12.317490    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.628664    5.741808   12.303322    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.055776    6.566875   14.604685    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.458799    8.997927   14.609061    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.555968    6.541589   14.603295    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.965614    8.994068   14.634463    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.725242    0.012890   16.927681    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.978188    7.376886   16.902630    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.894920    0.009601   17.071620    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.112852    7.352071   17.026487    ( 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 16:34:42  -182.848283  -2.50
iter:   2 16:37:27  -182.765278  -3.03  -2.60
iter:   3 16:40:11  -182.773515c -3.54  -2.76
iter:   4 16:42:54  -182.598535c -3.98  -2.64
iter:   5 16:45:37  -182.587887c -4.61  -3.09
iter:   6 16:48:25  -182.585312c -4.72  -3.23
iter:   7 16:51:07  -182.583969c -4.89  -3.35
iter:   8 16:53:48  -182.583970c -5.15  -3.49
iter:   9 16:56:28  -182.583462c -5.55  -3.59
iter:  10 16:59:10  -182.584567c -5.42  -3.66
iter:  11 17:01:52  -182.583825c -5.78  -3.68
iter:  12 17:04:30  -182.583374c -6.13  -3.72
iter:  13 17:07:14  -182.583321c -6.41  -3.91
iter:  14 17:09:58  -182.583265c -6.44  -3.95
iter:  15 17:12:42  -182.583002c -6.45  -4.05c
iter:  16 17:15:25  -182.583141c -6.67  -4.15c
iter:  17 17:18:09  -182.583031c -6.98  -4.21c
iter:  18 17:20:51  -182.583045c -7.06  -4.28c
iter:  19 17:23:32  -182.583030c -7.33  -4.36c
iter:  20 17:26:16  -182.583037c -7.22  -4.41c
iter:  21 17:28:58  -182.582977c -7.41c -4.53c

Converged after 21 iterations.

Dipole moment: (-34.594740, -2.328365, 0.038302) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -335.762661
Potential:      +62.101510
External:        +0.000000
XC:             +97.287324
Entropy (-ST):   -3.546152
Local:           -4.436074
--------------------------
Free energy:   -184.356053
Extrapolated:  -182.582977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52925    1.46554
  0   470     -0.50869    1.38128
  0   471     -0.49013    1.29932
  0   472     -0.47355    1.22207

  1   469     -0.45488    1.13175
  1   470     -0.43872    1.05166
  1   471     -0.43379    1.02704
  1   472     -0.42822    0.99922


Fermi level: -0.42838

No gap

Forces in eV/Ang:
  0 Pd    0.01920   -0.00753   -0.00312
  1 Au   -0.00575   -0.00384   -0.05019
  2 Pd   -0.02348    0.00775   -0.03311
  3 Au    0.00109    0.00358   -0.03761
  4 Pd   -0.02024   -0.00464    0.05223
  5 Pd    0.00043   -0.02483    0.01661
  6 Pd   -0.00311    0.00291   -0.00025
  7 Pd   -0.00759   -0.01262   -0.00092
  8 Pd   -0.03464   -0.01349   -0.04844
  9 Pd   -0.02016   -0.01325   -0.00584
 10 Pd    0.01700   -0.01833    0.02725
 11 Pd   -0.00747   -0.02765   -0.06154
 12 Pd    0.02593    0.00306    0.00170
 13 Pd   -0.00901   -0.04178    0.04974
 14 Au    0.00785   -0.02057    0.03939
 15 Pd   -0.00197   -0.00130   -0.01276
 16 Pd    0.01101   -0.01022   -0.01205
 17 Pd   -0.00477   -0.00001    0.00773
 18 Au   -0.00665    0.01513   -0.03034
 19 Pd    0.01742    0.02873   -0.00341
 20 Pd   -0.00988    0.00263   -0.00221
 21 Au   -0.03092    0.02124    0.01949
 22 Pd   -0.01156    0.00676    0.08690
 23 Pd   -0.01718    0.04107   -0.03144
 24 Pd   -0.01709    0.02244   -0.03716
 25 Pd    0.02966   -0.00565    0.00079
 26 Pd    0.02272    0.00817   -0.07461
 27 Au    0.00918   -0.00447    0.03722
 28 Pd    0.02803    0.01538   -0.01179
 29 Pd    0.03117   -0.01202   -0.00011
 30 Au    0.00140    0.00970    0.02188
 31 Pd    0.00611    0.01014   -0.03590
 32 Pd   -0.01024    0.01291   -0.00357
 33 Pd   -0.00338   -0.01301   -0.00627
 34 Pd    0.01781    0.00078    0.01809
 35 Pd    0.03954   -0.00206   -0.02511
 36 Pd   -0.00942   -0.04295    0.01497
 37 Pd   -0.02099   -0.01885    0.04017
 38 Pd    0.01350   -0.00851    0.09910
 39 Au    0.00373   -0.01728    0.01948
 40 Au    0.02069   -0.00800    0.00514
 41 Pd    0.01558    0.00527   -0.03509
 42 Pd   -0.01554    0.00591   -0.05520
 43 Au   -0.01619    0.01215    0.04725
 44 Pd    0.03202    0.02587   -0.02620
 45 Pd    0.01206    0.01011   -0.03966
 46 Pd   -0.01675   -0.01621   -0.05055
 47 Pd   -0.00636    0.01123   -0.00034
 48 Pd   -0.01346   -0.01637   -0.03856
 49 Pd    0.01848   -0.00329   -0.02086
 50 Au    0.01294   -0.00731   -0.04704
 51 Pd    0.00313   -0.00497    0.04710
 52 Pd    0.02150    0.01106    0.01093
 53 Pd    0.00245    0.02492    0.06395
 54 Pd   -0.00537    0.00930    0.03560
 55 Pd    0.00777   -0.00786    0.00267
 56 Pd    0.02235   -0.00477    0.05156
 57 Pd   -0.03481    0.03087    0.00011
 58 Pd   -0.03558    0.00096   -0.04908
 59 Pd   -0.03687   -0.02093   -0.02241
 60 Pd   -0.03687    0.02781    0.04460
 61 Au    0.01091    0.00783    0.02366
 62 Au   -0.00627    0.02417    0.01405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688764    0.007046    9.996109    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.101443    2.455311    9.899281    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550066   -0.012842   10.021182    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.981792    2.456586    9.915148    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379156    3.281810   12.339481    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959136    0.815776   12.333177    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546048    3.277663   12.318663    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131478    0.831760   12.313374    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543458    1.639202   14.603522    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.975253    4.105749   14.655131    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354840    1.647896   14.608379    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.739988    4.131405   14.685352    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.218744    4.909375   16.917487    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805900    2.491052   16.916790    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.967448    2.479481   16.996362    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544968    4.923944   10.035853    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.950174    7.367594   10.004036    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.384396    4.915237   10.037331    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.811974    7.360990    9.886059    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.233020    8.189929   12.325220    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.803744    5.713899   12.341678    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.379698    8.180370   12.315265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958403    5.714987   12.339053    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.374568    6.514280   14.671396    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.803502    9.008067   14.623030    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.195192    6.566102   14.606844    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.628819    9.013397   14.629130    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.362795    0.003206   17.035200    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.613086    7.349896   16.907519    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.523308    0.004021   16.926505    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.788832    7.349416   17.000803    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.373853   -0.005798   10.023071    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.809901    2.456725   10.018180    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872345    0.019061   10.027950    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.265611    2.460631   10.018390    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.711551    3.275571   12.309315    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280034    0.829825   12.317205    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.196711    3.289114   12.305525    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.782274    0.820476   12.303090    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.198132    1.630815   14.620848    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.637549    4.111987   14.615618    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.725785    1.623019   14.603209    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.145352    4.093849   14.615521    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.557114    4.911904   17.000500    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.099390    2.443255   16.906631    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.689412    4.904022   16.943219    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.305030    2.467651   16.956765    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.225721    4.904622   10.015447    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.637435    7.377229   10.013319    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.681531    4.916350   10.030763    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.119927    7.373222    9.906393    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.518498    8.187530   12.316409    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.116638    5.734932   12.331009    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.046913    8.190724   12.321022    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.627813    5.743000   12.305876    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057853    6.567164   14.605020    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.460532    8.997489   14.618143    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.552227    6.543606   14.604495    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.961310    8.994488   14.631305    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.723143    0.011197   16.923572    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.974879    7.379921   16.903518    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.895807    0.010995   17.079968    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.112352    7.354399   17.030872    ( 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 17:33:25  -182.687260  -3.29
iter:   2 17:36:04  -183.009210  -3.42  -2.85
iter:   3 17:39:18  -182.637112c -3.73  -2.51
iter:   4 17:42:05  -182.596788c -4.64  -2.96
iter:   5 17:44:52  -182.593318c -5.31  -3.43
iter:   6 17:47:38  -182.592865c -5.40  -3.59
iter:   7 17:50:25  -182.592036c -5.51  -3.70
iter:   8 17:53:13  -182.592051c -5.97  -3.85
iter:   9 17:56:08  -182.592110c -6.33  -3.94
iter:  10 17:59:01  -182.592180c -6.25  -3.94
iter:  11 18:01:52  -182.591832c -6.54  -4.04c
iter:  12 18:04:40  -182.591967c -6.73  -4.16c
iter:  13 18:07:28  -182.591766c -7.10  -4.30c
iter:  14 18:10:20  -182.591869c -7.30  -4.37c
iter:  15 18:13:12  -182.591798c -7.30  -4.41c
iter:  16 18:16:01  -182.591781c -7.45c -4.49c

Converged after 16 iterations.

Dipole moment: (-34.929070, -2.262456, 0.040469) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -337.398802
Potential:      +63.513801
External:        +0.000000
XC:             +97.490251
Entropy (-ST):   -3.543524
Local:           -4.425269
--------------------------
Free energy:   -184.363543
Extrapolated:  -182.591781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.53037    1.46576
  0   470     -0.50985    1.38173
  0   471     -0.49217    1.30376
  0   472     -0.47354    1.21699

  1   469     -0.45566    1.13035
  1   470     -0.43931    1.04930
  1   471     -0.43479    1.02676
  1   472     -0.42910    0.99832


Fermi level: -0.42944

No gap

Forces in eV/Ang:
  0 Pd   -0.00121    0.00248   -0.00673
  1 Au   -0.00704   -0.00056   -0.01893
  2 Pd   -0.00605    0.00754   -0.03565
  3 Au    0.00811    0.00371    0.00010
  4 Pd   -0.01754   -0.01273    0.01524
  5 Pd    0.01338   -0.01480   -0.01303
  6 Pd   -0.00518    0.00587   -0.00670
  7 Pd   -0.01328   -0.00774   -0.00548
  8 Pd   -0.02774   -0.01799   -0.02169
  9 Pd   -0.02068   -0.00406    0.00762
 10 Pd    0.00686   -0.00898    0.02953
 11 Pd    0.00761   -0.01986   -0.05559
 12 Pd    0.02129    0.00147    0.00734
 13 Pd   -0.00363   -0.02558    0.05386
 14 Au   -0.01291   -0.01438    0.01201
 15 Pd    0.01378    0.00668   -0.01301
 16 Pd    0.00199   -0.01514   -0.00388
 17 Pd   -0.01416   -0.00410    0.00295
 18 Au   -0.00559    0.00401   -0.00162
 19 Pd    0.02262    0.01448   -0.01311
 20 Pd   -0.00130    0.00003   -0.01225
 21 Au   -0.02726    0.02141    0.00521
 22 Pd   -0.02176    0.00358    0.03795
 23 Pd   -0.01313    0.03446   -0.01422
 24 Pd   -0.00734    0.02444   -0.00957
 25 Pd    0.02214   -0.00694    0.00905
 26 Pd    0.00433    0.00135   -0.04490
 27 Au   -0.01386   -0.01060    0.01549
 28 Pd    0.02342    0.02704    0.00630
 29 Pd    0.01621   -0.01332   -0.00732
 30 Au    0.00290    0.01883   -0.00863
 31 Pd    0.01755    0.00998   -0.00950
 32 Pd   -0.00015    0.00436    0.01550
 33 Pd   -0.00977   -0.00416    0.00318
 34 Pd    0.00161   -0.00358    0.02381
 35 Pd    0.01054    0.00211   -0.02889
 36 Pd   -0.01569   -0.01675   -0.01443
 37 Pd    0.00126   -0.02437   -0.00723
 38 Pd    0.01237   -0.01225    0.04376
 39 Au    0.00506   -0.00583    0.01266
 40 Au    0.01695    0.00246   -0.00666
 41 Pd    0.01852   -0.00244   -0.01264
 42 Pd   -0.01027    0.00488   -0.04281
 43 Au   -0.01243    0.00281    0.01527
 44 Pd    0.02008    0.00464   -0.01135
 45 Pd    0.00929    0.00465   -0.02058
 46 Pd    0.00547   -0.01117   -0.02496
 47 Pd   -0.00557   -0.00249    0.00918
 48 Pd   -0.00310   -0.01276   -0.01479
 49 Pd    0.01089   -0.00147   -0.01779
 50 Au    0.00593    0.00509    0.00678
 51 Pd   -0.00726   -0.00221    0.01415
 52 Pd    0.01107    0.01252   -0.00983
 53 Pd    0.00970    0.01551    0.01497
 54 Pd    0.00751    0.00176    0.00712
 55 Pd   -0.00449   -0.01258   -0.00177
 56 Pd    0.01158   -0.00323    0.02908
 57 Pd   -0.01714    0.01150    0.02520
 58 Pd   -0.01137   -0.00203   -0.02131
 59 Pd   -0.01787   -0.00383   -0.01842
 60 Pd   -0.02390    0.02262    0.04017
 61 Au    0.02000    0.00332    0.00758
 62 Au   -0.00722    0.00928    0.00732

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689192    0.006796    9.995244    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.100637    2.455157    9.891312    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548267   -0.011205   10.015412    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.982970    2.457271    9.912156    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374588    3.278926   12.343175    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961401    0.813861   12.330092    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545881    3.277553   12.314659    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129247    0.830748   12.309715    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539189    1.636473   14.598796    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.970187    4.104110   14.658885    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.355381    1.645115   14.615880    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.740545    4.127733   14.676392    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223257    4.909572   16.917253    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805454    2.485689   16.925697    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.965627    2.476605   17.000341    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546980    4.924509   10.035173    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.951116    7.364859   10.003937    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382456    4.914757   10.040285    ( 0.0000,  0.0000,  0.0000)
  18 Au    10.810620    7.361990    9.882412    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.235837    8.192501   12.321275    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.802939    5.715433   12.339130    ( 0.0000,  0.0000,  0.0000)
  21 Au     9.376175    8.182487   12.314315    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.955102    5.715856   12.348612    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.372453    6.521317   14.669540    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.801756    9.011249   14.620584    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198488    6.565516   14.608153    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630938    9.014679   14.621159    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.361709    0.001322   17.040555    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.617309    7.354342   16.905671    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526805    0.001602   16.923649    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.789286    7.352214   17.001363    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377046   -0.004168   10.021429    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.809580    2.457903   10.021274    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.870596    0.018048   10.029476    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.266158    2.460267   10.023521    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.715082    3.275441   12.302414    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.277031    0.826125   12.315655    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.195889    3.284727   12.306973    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.784203    0.818359   12.312968    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.199512    1.629073   14.625145    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.640148    4.110840   14.613466    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.728287    1.622865   14.598677    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.144510    4.095432   14.607506    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.554418    4.913023   17.005571    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.103877    2.444980   16.901446    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.691805    4.904915   16.937502    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.305760    2.465320   16.949717    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.224655    4.904641   10.017314    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.636912    7.374706   10.010065    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.683738    4.916165   10.028447    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121079    7.374048    9.903436    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.516050    8.186335   12.318324    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.118694    5.738555   12.328431    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.049510    8.193465   12.323679    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.628736    5.743783   12.307739    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.058440    6.565443   14.605257    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.463109    8.996869   14.628660    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.547483    6.546038   14.610225    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.957282    8.994684   14.627295    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.719627    0.009880   16.918290    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.969402    7.385030   16.909891    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.899090    0.012214   17.085346    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.111077    7.357150   17.034017    ( 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 18:20:03  -182.812033  -3.02
iter:   2 18:22:51  -183.722304  -3.00  -2.65
iter:   3 18:25:38  -182.675581  -3.36  -2.30
iter:   4 18:28:25  -182.606300  -4.32  -2.89
iter:   5 18:31:14  -182.600742c -4.95  -3.28
iter:   6 18:34:06  -182.599946c -5.22  -3.44
iter:   7 18:36:52  -182.598618c -5.28  -3.53
iter:   8 18:39:40  -182.598548c -5.56  -3.68
iter:   9 18:42:27  -182.598365c -5.97  -3.80
iter:  10 18:45:15  -182.598922c -6.10  -3.90
iter:  11 18:48:04  -182.598355c -6.10  -3.83
iter:  12 18:50:51  -182.598417c -6.31  -3.89
iter:  13 18:53:37  -182.598156c -6.74  -4.12c
iter:  14 18:56:24  -182.598252c -7.04  -4.19c
iter:  15 18:59:11  -182.598174c -7.10  -4.24c
iter:  16 19:01:57  -182.598207c -6.99  -4.32c
iter:  17 19:04:44  -182.598076c -7.07  -4.29c
iter:  18 19:07:31  -182.598139c -7.40c -4.35c

Converged after 18 iterations.

Dipole moment: (-35.217906, -2.211917, 0.040007) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -337.550047
Potential:      +63.625050
External:        +0.000000
XC:             +97.529644
Entropy (-ST):   -3.542585
Local:           -4.431493
--------------------------
Free energy:   -184.369431
Extrapolated:  -182.598139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.53121    1.46861
  0   470     -0.51030    1.38316
  0   471     -0.49432    1.31297
  0   472     -0.47336    1.21561

  1   469     -0.45541    1.12858
  1   470     -0.43947    1.04958
  1   471     -0.43484    1.02644
  1   472     -0.42865    0.99552


Fermi level: -0.42955

No gap

Forces in eV/Ang:
  0 Pd   -0.00658    0.00091   -0.01698
  1 Au    0.00955   -0.00087   -0.01106
  2 Pd    0.00854    0.00394   -0.02890
  3 Au   -0.00267   -0.00610    0.00597
  4 Pd   -0.01197   -0.00346    0.01741
  5 Pd    0.00119    0.00512   -0.00746
  6 Pd   -0.00307   -0.00381   -0.00089
  7 Pd    0.00606   -0.00408   -0.01860
  8 Pd    0.01005   -0.00259   -0.02379
  9 Pd    0.00676    0.00044    0.01205
 10 Pd   -0.00880    0.01048    0.01661
 11 Pd    0.00310   -0.00089   -0.00263
 12 Pd   -0.00133   -0.00190   -0.01621
 13 Pd   -0.00089    0.00565    0.02021
 14 Au   -0.00747    0.00330   -0.00400
 15 Pd    0.01051    0.00437   -0.01208
 16 Pd   -0.00298   -0.00844    0.00237
 17 Pd   -0.00903   -0.00094    0.00808
 18 Au    0.00201    0.00030    0.01367
 19 Pd   -0.00108   -0.00062   -0.00762
 20 Pd   -0.00359    0.00435    0.01229
 21 Au    0.00505   -0.00306   -0.00332
 22 Pd   -0.00593   -0.00474    0.01294
 23 Pd    0.00318   -0.00759    0.00748
 24 Pd    0.01142   -0.00544   -0.01703
 25 Pd   -0.01106   -0.00056   -0.00299
 26 Pd   -0.00461   -0.00704   -0.01164
 27 Au   -0.00488    0.00329    0.01198
 28 Pd   -0.00109    0.00743    0.00886
 29 Pd   -0.00532   -0.00631   -0.01150
 30 Au    0.00082   -0.00239   -0.02860
 31 Pd    0.00493    0.00246    0.00174
 32 Pd   -0.00258   -0.00199    0.02106
 33 Pd   -0.00638   -0.00326   -0.00126
 34 Pd   -0.00424   -0.00341    0.00111
 35 Pd   -0.00356    0.00418   -0.00454
 36 Pd   -0.00421    0.00600    0.00207
 37 Pd    0.00383    0.00102   -0.00152
 38 Pd   -0.00858   -0.00670    0.01851
 39 Au   -0.00382    0.01366    0.01208
 40 Au   -0.00267   -0.00312   -0.01404
 41 Pd    0.00175    0.00528   -0.01798
 42 Pd    0.00475   -0.00413   -0.02063
 43 Au    0.00018   -0.00420   -0.00233
 44 Pd   -0.00181   -0.00711   -0.01030
 45 Pd    0.00320   -0.00356   -0.00609
 46 Pd    0.01903    0.01111   -0.00450
 47 Pd   -0.00176   -0.00021    0.01181
 48 Pd    0.00476    0.00112   -0.00095
 49 Pd    0.00386    0.00986   -0.01760
 50 Au   -0.00597    0.00214    0.01200
 51 Pd   -0.00598   -0.00511    0.01282
 52 Pd   -0.00148    0.00072   -0.00528
 53 Pd    0.00232   -0.00067   -0.00307
 54 Pd    0.00720    0.00001   -0.01284
 55 Pd   -0.00496    0.00687   -0.01046
 56 Pd   -0.00883   -0.00139    0.00644
 57 Pd    0.00207   -0.00571    0.02549
 58 Pd    0.00329   -0.00734    0.00629
 59 Pd    0.01372    0.00969   -0.00988
 60 Pd    0.00512    0.00017    0.01872
 61 Au   -0.00600    0.00455    0.01258
 62 Au   -0.00277   -0.00424    0.01909

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.827    55.827   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    285.197   285.197   1.2% |
Hamiltonian:                                35.570     0.146   0.0% |
 Atomic:                                     6.283     4.658   0.0% |
  XC Correction:                             1.625     1.625   0.0% |
 Calculate atomic Hamiltonians:             22.069    22.069   0.1% |
 Communicate:                                0.279     0.279   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.079     0.079   0.0% |
 XC 3D grid:                                 6.712     6.712   0.0% |
LCAO initialization:                       243.324     0.384   0.0% |
 LCAO eigensolver:                           9.092     0.003   0.0% |
  Calculate projections:                     0.116     0.116   0.0% |
  DenseAtomicCorrection:                     0.101     0.101   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           1.106     1.106   0.0% |
  Potential matrix:                          7.660     7.660   0.0% |
  Sum over cells:                            0.080     0.080   0.0% |
 LCAO to grid:                             231.666   231.666   1.0% |
 Set positions (LCAO WFS):                   2.181     0.573   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.192     1.192   0.0% |
  ST tci:                                    0.337     0.337   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.752     0.752   0.0% |
Redistribute:                                0.129     0.129   0.0% |
SCF-cycle:                               22986.261   944.567   4.0% |-|
 Davidson:                               19709.187  3861.448  16.3% |------|
  Apply H:                                1677.491  1643.390   6.9% |--|
   HMM T:                                   34.101    34.101   0.1% |
  Subspace diag:                          3145.990     0.051   0.0% |
   calc_h_matrix:                         2231.727   601.954   2.5% ||
    Apply H:                              1629.773  1594.262   6.7% |--|
     HMM T:                                 35.511    35.511   0.1% |
   diagonalize:                             73.259    73.259   0.3% |
   rotate_psi:                             840.952   840.952   3.5% ||
  calc. matrices:                         6877.632  3624.993  15.3% |-----|
   Apply H:                               3252.639  3184.451  13.4% |----|
    HMM T:                                  68.188    68.188   0.3% |
  diagonalize:                            2571.178  2571.178  10.8% |---|
  rotate_psi:                             1575.449  1575.449   6.6% |--|
 Density:                                 1508.708     0.010   0.0% |
  Atomic density matrices:                   4.486     4.486   0.0% |
  Mix:                                     600.526   600.526   2.5% ||
  Multipole moments:                         0.177     0.177   0.0% |
  Pseudo density:                          903.508   903.499   3.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              744.531     3.534   0.0% |
  Atomic:                                  107.969    73.177   0.3% |
   XC Correction:                           34.792    34.792   0.1% |
  Calculate atomic Hamiltonians:           476.439   476.439   2.0% ||
  Communicate:                               0.912     0.912   0.0% |
  Poisson:                                   1.770     1.770   0.0% |
  XC 3D grid:                              153.907   153.907   0.6% |
 Orthonormalize:                            79.268     0.004   0.0% |
  calc_s_matrix:                            13.058    13.058   0.1% |
  inverse-cholesky:                          3.247     3.247   0.0% |
  projections:                              43.733    43.733   0.2% |
  rotate_psi_s:                             19.225    19.225   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      97.632    97.632   0.4% |
-------------------------------------------------------------------
Total:                                             23704.694 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 19:08:19 2023
