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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 15:53:04 2023
Arch:   x86_64
Pid:    64542
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: -13714996.335761

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: 252.32 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Au     Pd               
                 Pd     Pd    PPd    PAu    Pd     Pd       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Pd    AAu    APd    Au     Pd                 
                          Pd     Pd     Pd     Au           
               Pd    PPd    PPd    PAu    Pd                
                                                            
                Pd    PAu    PPd    PPd    Pd               
           Pd    PPd    PAu    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Pd     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 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     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 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 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 Au    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     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 15:59:44  -239.098188
iter:   2 16:02:04  -223.188810  -1.32  -1.20
iter:   3 16:04:23  -239.462973  -1.27  -1.27
iter:   4 16:06:44  -211.376101  -1.08  -1.25
iter:   5 16:09:06  -200.275391  -0.84  -1.41
iter:   6 16:11:27  -191.531646  -1.87  -1.72
iter:   7 16:13:47  -187.754997  -2.15  -1.80
iter:   8 16:16:08  -186.361944  -2.32  -1.85
iter:   9 16:18:26  -185.757223  -2.07  -1.94
iter:  10 16:20:44  -187.209456  -2.67  -2.06
iter:  11 16:23:12  -185.125959  -2.94  -1.98
iter:  12 16:25:32  -184.994138  -3.16  -2.17
iter:  13 16:27:55  -184.819809c -3.16  -2.28
iter:  14 16:30:16  -184.754874c -3.34  -2.42
iter:  15 16:32:38  -184.717475c -3.67  -2.51
iter:  16 16:35:00  -185.223658  -3.33  -2.57
iter:  17 16:37:21  -184.640872  -3.66  -2.40
iter:  18 16:39:42  -184.623597  -3.70  -2.74
iter:  19 16:42:05  -184.597174c -4.42  -2.92
iter:  20 16:44:21  -184.594439c -4.73  -3.11
iter:  21 16:46:40  -184.593241c -5.08  -3.19
iter:  22 16:49:03  -184.600333c -4.55  -3.22
iter:  23 16:51:24  -184.596125c -4.94  -3.22
iter:  24 16:53:44  -184.590327c -4.99  -3.24
iter:  25 16:56:05  -184.590920c -5.58  -3.54
iter:  26 16:58:25  -184.590615c -6.13  -3.60
iter:  27 17:00:45  -184.590229c -6.04  -3.66
iter:  28 17:03:06  -184.591086c -6.21  -3.75
iter:  29 17:05:27  -184.590222c -5.78  -3.77
iter:  30 17:07:58  -184.590810c -6.33  -3.93
iter:  31 17:10:19  -184.590073c -6.27  -3.97
iter:  32 17:12:39  -184.589995c -6.70  -4.31c
iter:  33 17:14:58  -184.589867c -7.05  -4.38c
iter:  34 17:17:19  -184.589986c -7.41c -4.42c

Converged after 34 iterations.

Dipole moment: (-27.843441, -2.550177, -0.017503) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -299.177967
Potential:      +28.614328
External:        +0.000000
XC:             +92.212496
Entropy (-ST):   -3.518239
Local:           -4.479723
--------------------------
Free energy:   -186.349105
Extrapolated:  -184.589986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44915    1.45798
  0   478     -0.42572    1.36064
  0   479     -0.41842    1.32848
  0   480     -0.40146    1.25084

  1   477     -0.38297    1.16241
  1   478     -0.35619    1.02996
  1   479     -0.34584    0.97822
  1   480     -0.33715    0.93485


Fermi level: -0.35020

No gap

Forces in eV/Ang:
  0 Pd    0.00474   -0.00057    0.10514
  1 Pd   -0.11206   -0.04811   -0.02961
  2 Pd   -0.10037   -0.06098   -0.05600
  3 Pd   -0.07126    0.05000   -0.19442
  4 Pd    0.05201    0.29868   -0.12266
  5 Au   -0.25825   -0.02679   -0.01285
  6 Au   -0.10794    0.06673   -0.41645
  7 Pd   -0.27904   -0.18977    0.03106
  8 Pd    0.03356   -0.29436   -0.06379
  9 Au    0.15191    0.09863    0.20937
 10 Pd   -0.13834   -0.21043    0.26486
 11 Au   -0.04662    0.10476   -0.23911
 12 Au    0.23206   -0.08475    0.64462
 13 Pd   -0.12849   -0.17369    0.18591
 14 Pd   -0.21673   -0.01387    0.19911
 15 Pd    0.19315    0.00720    0.09416
 16 Pd    0.00746    0.10932   -0.00955
 17 Pd   -0.00604    0.02072    0.12442
 18 Pd   -0.04773    0.13127    0.09030
 19 Pd    0.01143    0.02688    0.12825
 20 Pd   -0.27482   -0.16019    0.05911
 21 Pd    0.01009    0.12163   -0.08429
 22 Pd   -0.01143    0.00563    0.05721
 23 Pd    0.09027    0.27520   -0.13796
 24 Pd   -0.14144    0.24244   -0.25893
 25 Pd   -0.14210    0.02562   -0.41079
 26 Pd    0.20490    0.17488   -0.41952
 27 Pd    0.04374   -0.09872    0.07697
 28 Pd    0.11523   -0.00621   -0.11637
 29 Pd    0.27644   -0.02133   -0.05251
 30 Au    0.20044    0.00843    0.45439
 31 Au   -0.21390    0.01411    0.46863
 32 Pd   -0.06734   -0.12740   -0.31825
 33 Au    0.01788    0.14521   -0.63542
 34 Pd    0.18442   -0.15954   -0.06998
 35 Pd    0.16484   -0.01532    0.06290
 36 Pd   -0.23631   -0.04045   -0.13422
 37 Pd    0.28635   -0.05630   -0.08534
 38 Pd    0.28839    0.26474   -0.10720
 39 Au    0.23472   -0.06331    0.00465
 40 Au    0.23195   -0.17300    0.17984
 41 Pd    0.19403    0.11715   -0.22733
 42 Pd   -0.07799   -0.21783   -0.24788
 43 Au   -0.36416    0.25254   -0.01073
 44 Pd    0.07340    0.21615    0.17094
 45 Au   -0.13775    0.02491    0.64082
 46 Pd   -0.02693    0.13847    0.07234
 47 Pd    0.01259   -0.07777    0.08690
 48 Pd    0.07431    0.14176    0.09897
 49 Pd   -0.08998   -0.06556   -0.04152
 50 Pd   -0.03303   -0.01573    0.09737
 51 Pd    0.09140   -0.03862   -0.04806
 52 Pd    0.28578   -0.19948    0.05648
 53 Pd   -0.01739    0.10642   -0.12384
 54 Au   -0.00862   -0.40702   -0.01390
 55 Pd   -0.08159   -0.11038    0.02946
 56 Pd   -0.06316    0.07601    0.05797
 57 Pd    0.01016   -0.21647    0.27016
 58 Pd    0.01901    0.33245   -0.04490
 59 Pd    0.06592   -0.14874   -0.09438
 60 Pd   -0.25775   -0.02581   -0.03176
 61 Pd   -0.13107    0.02661   -0.09918
 62 Pd    0.02793   -0.07893    0.00596
 63 Pd   -0.01132    0.00424   -0.12669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702746   -0.000057   10.010514    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109830    2.452562    9.997039    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.529763   -0.006098    9.994400    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951439    2.462372    9.980558    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.382531    3.306364   12.304566    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.932740    0.816445   12.315548    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.529006    3.283169   12.275188    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.093132    0.800147   12.319939    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543157    1.608812   14.627286    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.973756    4.105483   14.654603    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363495    1.617205   14.660151    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.791432    4.106096   14.609755    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.238064    4.906269   17.014959    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783245    2.440003   16.969088    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.355656    4.913357   16.970409    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.977880    2.458092   16.959914    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540546    4.925676    9.999045    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957961    7.374188   10.012442    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372557    4.927871   10.009030    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797237    7.374804   10.012825    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.187376    8.175222   12.322743    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797103    5.746032   12.308403    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376187    8.191803   12.322553    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967592    5.761388   12.303036    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363186    6.577236   14.607772    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.781883    9.012926   14.592586    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.235349    6.570480   14.591713    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.637997    9.000493   14.641362    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.388853   -0.000621   16.938861    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.661267    7.369983   16.945247    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.559845    0.000843   16.995936    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.774703    7.373527   16.997361    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370595   -0.012740    9.968175    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.797882    2.471893    9.936458    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883185   -0.015954    9.993002    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299991    2.455840   10.006290    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.678640    3.272451   12.303411    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.312142    0.813494   12.308299    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.243697    3.302970   12.306113    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.819566    0.812793   12.317298    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.238053    1.620948   14.651649    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653025    4.107335   14.610933    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694473    1.616465   14.608877    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.084620    4.120874   14.632592    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.547141    4.936359   16.967592    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.107261    2.459863   17.014580    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699579    4.928591   16.957732    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284767    2.449595   16.959188    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222289    4.928920   10.009897    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624624    7.365561    9.995848    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.698969    4.913171   10.009737    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130176    7.368254    9.995194    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.568379    8.171293   12.322480    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119297    5.744510   12.304449    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.051525    8.150538   12.315443    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625463    5.722830   12.319779    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046071    6.560593   14.639462    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472167    8.988717   14.660681    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541702    6.586238   14.629176    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965157    8.995491   14.624227    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.676497   -0.002581   16.947321    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.945458    7.374777   16.940580    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867535   -0.007893   16.951094    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119904    7.372541   16.937829    ( 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 17:20:47  -197.306098  -1.42
iter:   2 17:23:08  -223.868559  -1.31  -1.79
iter:   3 17:25:32  -187.687308  -1.85  -1.57
iter:   4 17:27:53  -185.698023  -2.54  -2.17
iter:   5 17:30:15  -185.238144  -3.05  -2.36
iter:   6 17:32:35  -185.088065  -3.12  -2.48
iter:   7 17:34:56  -185.008105c -3.58  -2.56
iter:   8 17:37:16  -184.971338c -3.82  -2.66
iter:   9 17:39:35  -184.952457c -3.79  -2.74
iter:  10 17:41:56  -184.915069c -4.18  -2.83
iter:  11 17:44:16  -184.911526c -4.70  -3.02
iter:  12 17:46:37  -184.908115c -5.01  -3.08
iter:  13 17:48:58  -184.912411c -4.68  -3.13
iter:  14 17:51:20  -184.908730c -4.88  -3.19
iter:  15 17:53:40  -184.906125c -5.15  -3.19
iter:  16 17:56:01  -184.904502c -5.26  -3.33
iter:  17 17:58:21  -184.903606c -5.56  -3.36
iter:  18 18:00:41  -184.903359c -5.64  -3.47
iter:  19 18:02:58  -184.903103c -5.53  -3.51
iter:  20 18:05:18  -184.903311c -5.77  -3.63
iter:  21 18:07:40  -184.903255c -5.67  -3.53
iter:  22 18:10:00  -184.902102c -6.08  -3.70
iter:  23 18:12:18  -184.902269c -6.15  -3.83
iter:  24 18:14:37  -184.902100c -6.40  -3.89
iter:  25 18:16:44  -184.902319c -6.56  -3.96
iter:  26 18:18:49  -184.902061c -6.55  -3.98
iter:  27 18:20:53  -184.902520c -6.62  -3.98
iter:  28 18:22:59  -184.902186c -6.80  -4.06c
iter:  29 18:25:04  -184.902394c -6.93  -4.15c
iter:  30 18:27:09  -184.902400c -7.24  -4.27c
iter:  31 18:29:13  -184.902491c -7.61c -4.32c

Converged after 31 iterations.

Dipole moment: (-27.727504, -1.613192, -0.028313) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -317.512555
Potential:      +44.530098
External:        +0.000000
XC:             +94.298602
Entropy (-ST):   -3.524884
Local:           -4.456195
--------------------------
Free energy:   -186.664933
Extrapolated:  -184.902491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45170    1.45451
  0   478     -0.43090    1.36822
  0   479     -0.41804    1.31140
  0   480     -0.40240    1.23913

  1   477     -0.38953    1.17762
  1   478     -0.36237    1.04368
  1   479     -0.35211    0.99243
  1   480     -0.34039    0.93394


Fermi level: -0.35362

No gap

Forces in eV/Ang:
  0 Pd    0.02009   -0.04449    0.00341
  1 Pd   -0.07129   -0.05956   -0.06397
  2 Pd   -0.06286   -0.04055   -0.01662
  3 Pd    0.01135   -0.00921   -0.14751
  4 Pd    0.03404   -0.00789   -0.12429
  5 Au    0.07643   -0.08004   -0.10418
  6 Au   -0.06839    0.07872    0.06202
  7 Pd   -0.04571   -0.00415   -0.07499
  8 Pd   -0.13359    0.04484    0.09884
  9 Au   -0.21471    0.01439   -0.04466
 10 Pd    0.04270   -0.07561   -0.02376
 11 Au    0.17544    0.04656    0.13352
 12 Au   -0.01925   -0.01334    0.18196
 13 Pd   -0.00958   -0.00463    0.05240
 14 Pd    0.02961    0.03255    0.09736
 15 Pd   -0.01082    0.00877    0.09342
 16 Pd    0.00181    0.09320   -0.08092
 17 Pd    0.03792    0.03825    0.00757
 18 Pd   -0.01024    0.08736   -0.00832
 19 Pd   -0.02709    0.03230    0.04030
 20 Pd   -0.03220   -0.00845   -0.06637
 21 Pd   -0.01487    0.06310   -0.06129
 22 Pd   -0.02071   -0.00653   -0.08145
 23 Pd   -0.00017    0.01762    0.00090
 24 Pd    0.05822    0.07863   -0.00654
 25 Pd    0.01649   -0.04210    0.09306
 26 Pd   -0.02479    0.00933    0.08482
 27 Pd   -0.02886   -0.04550    0.01655
 28 Pd    0.07476   -0.04215    0.02311
 29 Pd    0.03286   -0.01581   -0.02618
 30 Au   -0.01180   -0.03322    0.19854
 31 Au   -0.00292   -0.02302    0.09699
 32 Pd   -0.00850   -0.04044   -0.06172
 33 Au    0.02887   -0.00139   -0.27649
 34 Pd    0.06116   -0.04726   -0.01685
 35 Pd    0.02164   -0.03223   -0.02891
 36 Pd    0.02570   -0.01591   -0.06025
 37 Pd   -0.00849   -0.04718   -0.05848
 38 Pd   -0.00440   -0.03253   -0.09649
 39 Au    0.00618    0.01376   -0.07908
 40 Au   -0.01884    0.02537    0.00892
 41 Pd   -0.10469    0.03601    0.06036
 42 Pd    0.10183    0.00119    0.02265
 43 Au    0.13473   -0.06401    0.03105
 44 Pd   -0.03449    0.07151    0.04299
 45 Au   -0.00076    0.02426    0.21232
 46 Pd    0.01930    0.03806    0.08771
 47 Pd    0.01730    0.00073    0.02607
 48 Pd    0.01930    0.07212    0.01064
 49 Pd   -0.05166   -0.01939   -0.01366
 50 Pd   -0.01091    0.01259    0.04944
 51 Pd    0.04905    0.00944   -0.05628
 52 Pd    0.05132    0.01757    0.01136
 53 Pd    0.03507   -0.03726   -0.03059
 54 Au   -0.01866    0.05786   -0.05684
 55 Pd    0.00251   -0.00905   -0.04550
 56 Pd   -0.01129    0.04381    0.01087
 57 Pd    0.00666   -0.03748   -0.01135
 58 Pd   -0.02423   -0.00500   -0.04585
 59 Pd    0.00360   -0.02145   -0.04813
 60 Pd   -0.04924   -0.02018   -0.08653
 61 Pd   -0.06923    0.01173   -0.04933
 62 Pd    0.01385   -0.06802    0.05526
 63 Pd    0.00911   -0.02651    0.00224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.705036   -0.004990   10.012346    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100386    2.445301    9.989545    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.521413   -0.011433    9.991786    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951709    2.462044    9.961534    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387019    3.309622   12.289106    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.937631    0.807211   12.303834    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.519939    3.292809   12.276294    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.084209    0.797062   12.312064    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.528828    1.609704   14.637349    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.952083    4.108442   14.652554    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366310    1.605920   14.661183    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.810215    4.112701   14.621232    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.239143    4.903619   17.044027    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780406    2.437088   16.977462    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.355936    4.916769   16.983945    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.979354    2.459162   16.971562    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540850    4.937509    9.989952    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962076    7.378710   10.015001    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370763    4.939361   10.009357    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794396    7.378753   10.019061    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.180008    8.172070   12.316211    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795596    5.754701   12.300451    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373736    8.191157   12.314326    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968823    5.767147   12.301228    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367676    6.589298   14.603466    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.781744    9.008618   14.597207    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.235438    6.573933   14.595302    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635406    8.994089   14.644260    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398726   -0.005374   16.939810    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.668730    7.367937   16.941621    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.561311   -0.002720   17.024209    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.771421    7.371173   17.014585    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368722   -0.018980    9.956936    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.801326    2.473748    9.897049    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.892510   -0.023395    9.990168    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304667    2.452060   10.003958    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.678217    3.270130   12.294882    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.315164    0.807491   12.300642    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.247199    3.303031   12.293945    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.823497    0.813441   12.308606    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.239177    1.621363   14.655125    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644117    4.112943   14.614472    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704670    1.613583   14.607955    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.094501    4.117279   14.635882    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544337    4.947268   16.974717    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.105271    2.462894   17.046958    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.701343    4.934722   16.968446    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286856    2.448600   16.963278    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225455    4.938867   10.012445    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.617659    7.362506    9.993761    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697304    4.914348   10.016559    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136873    7.368765    9.988298    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.578015    8.170478   12.324519    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122940    5.741856   12.299348    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.049340    8.151314   12.308957    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624612    5.720301   12.315148    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043947    6.566496   14.641467    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473046    8.981572   14.663162    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539282    6.590284   14.623477    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966468    8.991058   14.617591    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.667478   -0.005173   16.937300    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.935978    7.376444   16.933746    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869455   -0.016518   16.957295    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120756    7.369664   16.936324    ( 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 18:32:15  -187.215260  -2.24
iter:   2 18:34:21  -193.590147  -2.06  -2.17
iter:   3 18:36:26  -186.239680  -2.42  -1.90
iter:   4 18:38:31  -185.093319  -3.29  -2.30
iter:   5 18:40:36  -184.997169  -3.80  -2.76
iter:   6 18:42:40  -184.971627c -4.20  -2.92
iter:   7 18:44:46  -184.962676c -4.64  -3.04
iter:   8 18:46:51  -184.955522c -4.39  -3.15
iter:   9 18:48:56  -184.957241c -4.85  -3.32
iter:  10 18:50:59  -184.953365c -5.30  -3.32
iter:  11 18:53:04  -184.953550c -5.72  -3.44
iter:  12 18:55:08  -184.952571c -5.81  -3.49
iter:  13 18:57:12  -184.951886c -5.40  -3.57
iter:  14 18:59:17  -184.951848c -5.85  -3.73
iter:  15 19:01:22  -184.951857c -6.40  -3.77
iter:  16 19:03:27  -184.951700c -6.46  -3.85
iter:  17 19:05:31  -184.951631c -6.11  -3.77
iter:  18 19:08:27  -184.951353c -6.34  -3.98
iter:  19 19:10:39  -184.951196c -6.52  -4.03c
iter:  20 19:12:49  -184.951185c -6.94  -4.19c
iter:  21 19:14:59  -184.951295c -6.96  -4.25c
iter:  22 19:17:08  -184.951184c -7.33  -4.34c
iter:  23 19:19:17  -184.951312c -7.11  -4.34c
iter:  24 19:21:26  -184.951277c -7.45c -4.46c

Converged after 24 iterations.

Dipole moment: (-25.307531, 0.100595, -0.034770) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -322.952845
Potential:      +49.026072
External:        +0.000000
XC:             +95.277010
Entropy (-ST):   -3.525997
Local:           -4.538515
--------------------------
Free energy:   -186.714276
Extrapolated:  -184.951277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45493    1.45096
  0   478     -0.43580    1.37156
  0   479     -0.42093    1.30579
  0   480     -0.40572    1.23538

  1   477     -0.39350    1.17689
  1   478     -0.36661    1.04426
  1   479     -0.35745    0.99849
  1   480     -0.34386    0.93068


Fermi level: -0.35775

No gap

Forces in eV/Ang:
  0 Pd    0.00626   -0.03341   -0.08236
  1 Pd    0.01354   -0.01394   -0.05961
  2 Pd   -0.01667   -0.00792   -0.04298
  3 Pd   -0.01985    0.00455   -0.05213
  4 Pd    0.02195   -0.04324   -0.03247
  5 Au   -0.00730    0.05669   -0.02122
  6 Au    0.05124   -0.07252   -0.04191
  7 Pd    0.07657    0.02793   -0.01225
  8 Pd   -0.02685   -0.01039    0.07729
  9 Au    0.10438   -0.02040   -0.00427
 10 Pd   -0.00358    0.04946   -0.06624
 11 Au   -0.08167    0.01371    0.06780
 12 Au   -0.02174    0.00602    0.12543
 13 Pd    0.01018    0.00732    0.03126
 14 Pd    0.00981    0.00909   -0.00082
 15 Pd   -0.02935    0.01216    0.03308
 16 Pd    0.00524    0.01864   -0.06647
 17 Pd    0.02100    0.02131   -0.06261
 18 Pd    0.00024    0.02693   -0.05095
 19 Pd   -0.02100    0.01985   -0.06168
 20 Pd    0.02857    0.03183   -0.00341
 21 Pd   -0.01063   -0.03075    0.03739
 22 Pd    0.00966    0.01119   -0.01919
 23 Pd   -0.00385   -0.05415    0.02701
 24 Pd    0.05447   -0.06466    0.05411
 25 Pd    0.06270   -0.01813    0.11561
 26 Pd   -0.04218   -0.00869    0.12190
 27 Pd   -0.06730    0.04537    0.00255
 28 Pd    0.02506   -0.02422    0.05005
 29 Pd   -0.03431   -0.00920    0.02712
 30 Au   -0.01595   -0.01434    0.10072
 31 Au    0.01728   -0.01358    0.05261
 32 Pd    0.01729   -0.01770   -0.04462
 33 Au    0.02031   -0.01569   -0.15135
 34 Pd    0.00050   -0.00278   -0.03533
 35 Pd   -0.02896   -0.02675   -0.06857
 36 Pd    0.02103   -0.00503    0.04303
 37 Pd   -0.06465    0.00977    0.01272
 38 Pd   -0.07657   -0.07236   -0.05927
 39 Au   -0.00607    0.04032   -0.09055
 40 Au   -0.00472   -0.00018   -0.02376
 41 Pd    0.01723    0.00603    0.07839
 42 Pd    0.03363    0.06276    0.04997
 43 Au   -0.05685   -0.03498    0.08834
 44 Pd   -0.01974    0.01563    0.04577
 45 Au    0.01518    0.01278    0.12292
 46 Pd    0.02033   -0.01150    0.04477
 47 Pd    0.00831    0.00614    0.01310
 48 Pd   -0.01464    0.01340   -0.04331
 49 Pd   -0.00900    0.01347   -0.03893
 50 Pd    0.01229    0.01413   -0.01029
 51 Pd    0.01245    0.02699   -0.03350
 52 Pd   -0.06547    0.04170   -0.01364
 53 Pd   -0.00172    0.01856    0.00883
 54 Au    0.02796    0.03905   -0.04419
 55 Pd    0.01946    0.02465    0.02626
 56 Pd    0.01673   -0.05304   -0.04342
 57 Pd    0.01416    0.03197   -0.07968
 58 Pd   -0.02341   -0.05174   -0.03798
 59 Pd   -0.01617    0.04858   -0.03486
 60 Pd    0.00843   -0.00869   -0.04327
 61 Pd   -0.01361   -0.00984   -0.01506
 62 Pd    0.00706   -0.01600    0.04721
 63 Pd    0.00519   -0.02360    0.05181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706974   -0.011603   10.003472    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.096881    2.439744    9.978272    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514744   -0.015340    9.984887    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949055    2.462670    9.944730    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392213    3.307189   12.276839    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.938001    0.809561   12.295317    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.521333    3.288867   12.269771    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.088066    0.798162   12.306767    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.518517    1.607544   14.651684    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.954986    4.107811   14.651937    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366646    1.605536   14.654630    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.809170    4.118155   14.634307    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.238006    4.902674   17.076948    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779690    2.435777   16.986340    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.356331    4.919534   16.991453    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.977293    2.461240   16.981883    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541686    4.946193    9.977120    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.966707    7.383702   10.009034    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369689    4.949004   10.003580    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790421    7.383305   10.015051    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.178682    8.173753   12.312806    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793569    5.755722   12.300779    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373670    8.192255   12.308105    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.969357    5.764493   12.303077    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376057    6.588319   14.606910    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.788847    9.004336   14.612064    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231145    6.575344   14.610390    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625937    8.996116   14.646358    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.407262   -0.010778   16.945993    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.669397    7.365680   16.942962    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.560946   -0.006237   17.052812    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.770989    7.368375   17.031776    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369644   -0.024851    9.944383    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805645    2.473362    9.855806    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.898024   -0.028147    9.984051    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304119    2.446784    9.994545    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.679571    3.268171   12.295405    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.309892    0.805475   12.298042    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.240692    3.295232   12.280046    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.825739    0.818499   12.293037    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.240180    1.620777   14.654694    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.642700    4.117000   14.624975    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713575    1.618995   14.612614    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.090712    4.112264   14.648465    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540814    4.955595   16.984714    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.105559    2.466101   17.081193    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704631    4.936952   16.979662    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288985    2.448523   16.967327    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225535    4.946107   10.008760    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612678    7.362374    9.987693    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697859    4.916621   10.019100    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.142156    7.372206    9.980488    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.575924    8.174376   12.324085    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124457    5.743322   12.297363    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.051697    8.154747   12.300173    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626248    5.721622   12.316248    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044694    6.563164   14.637317    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475289    8.981039   14.655680    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535250    6.587334   14.615719    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.965400    8.994241   14.609536    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.662900   -0.007658   16.926795    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.928993    7.376166   16.928035    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871412   -0.023144   16.966279    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121775    7.365316   16.941461    ( 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 19:24:37  -186.361187  -2.39
iter:   2 19:26:54  -188.936608  -2.30  -2.23
iter:   3 19:28:58  -186.402346  -2.59  -2.06
iter:   4 19:31:02  -185.032037  -3.53  -2.27
iter:   5 19:33:06  -185.005064  -4.17  -2.94
iter:   6 19:35:11  -184.998831c -4.40  -3.05
iter:   7 19:37:16  -184.990793c -4.80  -3.10
iter:   8 19:39:21  -184.986293c -4.61  -3.25
iter:   9 19:41:44  -184.985124c -5.19  -3.42
iter:  10 19:43:54  -184.984567c -5.60  -3.51
iter:  11 19:46:08  -184.984305c -5.38  -3.63
iter:  12 19:48:20  -184.983901c -6.00  -3.81
iter:  13 19:50:35  -184.984264c -6.08  -3.86
iter:  14 19:52:48  -184.983975c -6.16  -3.92
iter:  15 19:55:04  -184.983525c -6.39  -3.76
iter:  16 19:57:18  -184.983336c -6.49  -4.11c
iter:  17 19:59:33  -184.983210c -6.82  -4.25c
iter:  18 20:01:48  -184.983173c -7.02  -4.32c
iter:  19 20:04:01  -184.983211c -7.13  -4.41c
iter:  20 20:06:15  -184.983112c -7.20  -4.46c
iter:  21 20:08:30  -184.983179c -7.38  -4.36c
iter:  22 20:10:44  -184.983189c -7.73c -4.60c

Converged after 22 iterations.

Dipole moment: (-23.622446, 2.449661, -0.037022) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -330.432030
Potential:      +55.221440
External:        +0.000000
XC:             +96.557149
Entropy (-ST):   -3.520463
Local:           -4.569517
--------------------------
Free energy:   -186.743421
Extrapolated:  -184.983189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45667    1.44251
  0   478     -0.44030    1.37436
  0   479     -0.42346    1.29977
  0   480     -0.40849    1.23021

  1   477     -0.39684    1.17440
  1   478     -0.37000    1.04195
  1   479     -0.36195    1.00172
  1   480     -0.34743    0.92926


Fermi level: -0.36160

No gap

Forces in eV/Ang:
  0 Pd   -0.01060    0.01494   -0.06468
  1 Pd    0.03211    0.02203   -0.02667
  2 Pd    0.03069    0.02037   -0.04021
  3 Pd    0.00007    0.00614   -0.01353
  4 Pd    0.01522   -0.03234   -0.02793
  5 Au   -0.00812    0.04991    0.00681
  6 Au    0.03828   -0.03212   -0.02314
  7 Pd    0.03823    0.00839    0.03325
  8 Pd    0.05804    0.00628    0.05192
  9 Au    0.05993   -0.04503    0.01834
 10 Pd   -0.01793    0.05210   -0.02446
 11 Au   -0.03488   -0.04998    0.00324
 12 Au   -0.00629   -0.00857    0.05471
 13 Pd    0.01087    0.00043   -0.01199
 14 Pd   -0.01458   -0.01126   -0.01040
 15 Pd   -0.01395   -0.00158   -0.01975
 16 Pd    0.00645   -0.02793   -0.01108
 17 Pd   -0.01117   -0.01073   -0.04342
 18 Pd    0.00692   -0.02919   -0.04165
 19 Pd    0.00257   -0.00962   -0.06385
 20 Pd    0.04312    0.01356    0.03910
 21 Pd    0.02326   -0.05214    0.05596
 22 Pd    0.02406    0.01698    0.04700
 23 Pd   -0.00740   -0.04550   -0.00554
 24 Pd   -0.00893   -0.03616    0.04935
 25 Pd    0.01581    0.00982    0.03896
 26 Pd   -0.00247   -0.03606    0.06748
 27 Pd    0.00191    0.05645    0.00501
 28 Pd   -0.02242    0.00312   -0.00623
 29 Pd   -0.03009   -0.00103    0.02569
 30 Au    0.00625    0.01320    0.03622
 31 Au    0.00232   -0.00077    0.03782
 32 Pd    0.00922    0.02300   -0.03296
 33 Au   -0.01969   -0.00535   -0.05771
 34 Pd   -0.02685    0.02307   -0.05192
 35 Pd   -0.01829   -0.00657   -0.04112
 36 Pd   -0.00474    0.00141    0.04385
 37 Pd    0.01071    0.04381    0.00877
 38 Pd   -0.04549   -0.00236    0.00624
 39 Au   -0.04672    0.03585   -0.07550
 40 Au   -0.01805    0.03029   -0.00627
 41 Pd   -0.02303   -0.01549    0.04204
 42 Pd   -0.03030    0.03263    0.03082
 43 Au    0.00265   -0.02183    0.04123
 44 Pd    0.01494   -0.03804    0.00074
 45 Au    0.01965   -0.01010    0.05641
 46 Pd   -0.01247   -0.02130    0.03107
 47 Pd   -0.00454    0.00801   -0.00050
 48 Pd   -0.02434   -0.02438   -0.02809
 49 Pd    0.01868    0.02048   -0.02294
 50 Pd    0.01445   -0.00074   -0.01399
 51 Pd   -0.00625    0.01571   -0.01686
 52 Pd   -0.05214    0.00934   -0.05061
 53 Pd    0.00313   -0.02066    0.00761
 54 Au   -0.00766    0.03593   -0.00874
 55 Pd   -0.02094    0.00832    0.04925
 56 Pd   -0.00140   -0.01119   -0.02182
 57 Pd   -0.02873    0.04602   -0.03746
 58 Pd    0.00874   -0.05909    0.00328
 59 Pd    0.01135    0.02382   -0.01301
 60 Pd    0.03804    0.00416   -0.00545
 61 Pd    0.03236   -0.01403   -0.02489
 62 Pd   -0.00881    0.02515   -0.01262
 63 Pd   -0.01549    0.00129    0.00323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706548   -0.012367    9.992861    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098164    2.439657    9.970057    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515321   -0.014781    9.977075    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948499    2.463572    9.934213    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396641    3.302880   12.266303    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.938227    0.814742   12.291335    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.524748    3.285821   12.265379    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.092155    0.798880   12.308113    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.520470    1.608165   14.664752    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958620    4.102181   14.653751    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364988    1.609897   14.649862    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.808696    4.114215   14.640784    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.237071    4.900648   17.099365    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780350    2.434853   16.988849    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.354553    4.919497   16.995090    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.975188    2.461788   16.984497    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542845    4.947327    9.970266    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967307    7.384541   10.002217    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369952    4.950112    9.996519    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789110    7.384049   10.006805    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.182547    8.175298   12.315734    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795892    5.750899   12.306620    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376360    8.194691   12.311017    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.968750    5.758939   12.302368    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378005    6.585988   14.613532    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792750    9.003586   14.622252    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.229729    6.571543   14.624292    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.623246    9.002817   14.648240    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.408640   -0.012821   16.946908    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.667178    7.364497   16.945944    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.562019   -0.006153   17.071497    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.770459    7.367013   17.045212    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370696   -0.024615    9.934159    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804833    2.472948    9.828438    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.897905   -0.027910    9.974775    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.302571    2.443683    9.986033    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.679210    3.267334   12.299507    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.310731    0.809544   12.296775    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233647    3.292952   12.274585    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.820782    0.824818   12.276786    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.238167    1.624925   14.654527    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636994    4.117198   14.634213    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.714089    1.624143   14.617812    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.092632    4.107116   14.657986    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541301    4.955008   16.988942    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.107873    2.466229   17.104966    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704160    4.936029   16.989235    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.289386    2.449380   16.969217    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222970    4.946910   10.004605    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612355    7.364424    9.982573    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.699579    4.917364   10.019432    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.144190    7.375332    9.974613    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.570534    8.176460   12.317527    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126144    5.740181   12.296716    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.050696    8.160796   12.295262    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623595    5.722500   12.322134    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044186    6.562226   14.633785    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472113    8.985535   14.649254    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534871    6.579416   14.612904    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.966994    8.997244   14.604203    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.664872   -0.008316   16.921063    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.929455    7.374573   16.921601    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871142   -0.023387   16.968245    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.120111    7.363733   16.942826    ( 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 20:13:53  -185.749589  -2.67
iter:   2 20:16:06  -187.193429  -2.59  -2.37
iter:   3 20:18:15  -185.786522  -2.88  -2.20
iter:   4 20:20:26  -185.027001  -3.70  -2.37
iter:   5 20:22:54  -185.010017  -4.48  -3.04
iter:   6 20:25:04  -185.004698c -4.74  -3.18
iter:   7 20:27:53  -185.002418c -4.82  -3.29
iter:   8 20:30:05  -185.000496c -5.07  -3.42
iter:   9 20:32:18  -185.000229c -5.84  -3.57
iter:  10 20:34:29  -184.999668c -5.78  -3.62
iter:  11 20:36:41  -184.999794c -5.66  -3.75
iter:  12 20:38:52  -184.999312c -6.32  -3.94
iter:  13 20:41:03  -184.999989c -6.42  -4.01c
iter:  14 20:43:14  -184.999163c -6.47  -3.88
iter:  15 20:45:25  -184.999089c -6.60  -4.10c
iter:  16 20:47:39  -184.998912c -6.85  -4.30c
iter:  17 20:49:52  -184.998926c -7.13  -4.40c
iter:  18 20:52:03  -184.998877c -7.46c -4.48c

Converged after 18 iterations.

Dipole moment: (-22.702833, 3.181799, -0.036735) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -336.377329
Potential:      +60.188200
External:        +0.000000
XC:             +97.520779
Entropy (-ST):   -3.514714
Local:           -4.573170
--------------------------
Free energy:   -186.756234
Extrapolated:  -184.998877

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45941    1.43932
  0   478     -0.44437    1.37668
  0   479     -0.42631    1.29671
  0   480     -0.41130    1.22684

  1   477     -0.40002    1.17267
  1   478     -0.37308    1.03970
  1   479     -0.36515    1.00010
  1   480     -0.35076    0.92824


Fermi level: -0.36513

No gap

Forces in eV/Ang:
  0 Pd   -0.00157    0.02331   -0.00794
  1 Pd    0.01543    0.02655    0.00870
  2 Pd    0.02698    0.01780   -0.00783
  3 Pd    0.00608    0.00461   -0.00699
  4 Pd   -0.00024    0.01101   -0.01866
  5 Au   -0.03032    0.01883    0.00864
  6 Au    0.00250   -0.00956    0.00382
  7 Pd    0.00854   -0.00273    0.02955
  8 Pd    0.03572   -0.00552    0.01591
  9 Au    0.03837   -0.01301   -0.01347
 10 Pd    0.00127    0.01406   -0.00986
 11 Au   -0.02923   -0.01762   -0.01253
 12 Au   -0.01149   -0.00777    0.01048
 13 Pd   -0.00060   -0.00741   -0.00340
 14 Pd   -0.00535   -0.01972   -0.00037
 15 Pd    0.01058   -0.01439   -0.00569
 16 Pd   -0.00021   -0.03099    0.00668
 17 Pd   -0.00505   -0.01776   -0.00178
 18 Pd    0.01206   -0.02839   -0.01581
 19 Pd    0.01265   -0.01395    0.00039
 20 Pd    0.00888   -0.00882    0.03030
 21 Pd    0.00514   -0.00508    0.02688
 22 Pd    0.01912   -0.01272    0.01982
 23 Pd    0.02200    0.00087   -0.01334
 24 Pd   -0.01720   -0.02424    0.00693
 25 Pd    0.00921    0.01468   -0.00022
 26 Pd    0.00256   -0.01722    0.03260
 27 Pd    0.01620    0.01932    0.01312
 28 Pd   -0.02778    0.01467   -0.02136
 29 Pd   -0.01430    0.00370    0.01292
 30 Au    0.00991    0.00548   -0.00369
 31 Au    0.00420    0.00402    0.01907
 32 Pd   -0.00863    0.02803   -0.03777
 33 Au   -0.01447    0.00969   -0.01074
 34 Pd   -0.01633    0.02886   -0.04246
 35 Pd   -0.00466    0.02184   -0.00037
 36 Pd   -0.01240    0.01478    0.02075
 37 Pd    0.00877    0.02770   -0.00865
 38 Pd    0.00535    0.01686   -0.00104
 39 Au    0.00644    0.01337   -0.02127
 40 Au   -0.01783   -0.02634   -0.03533
 41 Pd    0.01437   -0.00029    0.01801
 42 Pd   -0.02179    0.00997    0.01745
 43 Au   -0.01995   -0.00702    0.00885
 44 Pd    0.01351   -0.03501   -0.00014
 45 Au   -0.00077   -0.01490    0.00968
 46 Pd   -0.01330   -0.01447    0.00320
 47 Pd    0.00083   -0.00429    0.00900
 48 Pd   -0.00386   -0.02590    0.00096
 49 Pd    0.01842    0.00046    0.00213
 50 Pd   -0.00590   -0.00557    0.00072
 51 Pd   -0.02115   -0.00877   -0.00536
 52 Pd   -0.00596   -0.00118   -0.02483
 53 Pd   -0.02223   -0.01127    0.01037
 54 Au   -0.01111   -0.01427    0.00565
 55 Pd   -0.01165    0.00159    0.01884
 56 Pd    0.00103   -0.00009    0.00020
 57 Pd   -0.00204    0.02488   -0.02261
 58 Pd    0.00845    0.00071    0.00148
 59 Pd   -0.02200    0.00310   -0.01163
 60 Pd    0.02793    0.00988    0.02377
 61 Pd    0.01864    0.00556   -0.00976
 62 Pd   -0.00640    0.01762   -0.03918
 63 Pd   -0.00749    0.01385   -0.02959

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706466   -0.010085    9.989567    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099856    2.442450    9.968889    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518268   -0.012785    9.974373    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949198    2.464240    9.930063    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397768    3.303114   12.260932    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.935149    0.817652   12.290757    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.525387    3.284367   12.265555    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094043    0.798832   12.311391    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524086    1.608020   14.670296    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.962744    4.099516   14.651913    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365239    1.612135   14.647164    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.806028    4.111689   14.641872    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.235109    4.899255   17.106534    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780410    2.433817   16.989372    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.353932    4.917322   16.996420    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.975844    2.460198   16.985134    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543063    4.944438    9.968912    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967188    7.382859   10.000497    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371453    4.947526    9.992924    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790144    7.382771   10.005372    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.184332    8.174602   12.319491    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796785    5.749724   12.310753    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.379129    8.193523   12.313259    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.971356    5.757841   12.300743    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376970    6.582779   14.615888    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795086    9.004861   14.625507    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.229323    6.568658   14.632312    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624245    9.006325   14.650349    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.406074   -0.011795   16.944844    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.664986    7.364587   16.948034    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.563212   -0.005789   17.076310    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.771029    7.367018   17.050887    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369833   -0.021405    9.926976    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.803186    2.473955    9.819445    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896262   -0.024573    9.967487    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301689    2.445495    9.983882    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.677982    3.268906   12.302608    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.311514    0.813442   12.295067    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.232559    3.293967   12.272451    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.820630    0.827959   12.270119    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.235291    1.622633   14.649946    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636913    4.117475   14.639084    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712459    1.626702   14.621454    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.091464    4.104521   14.661472    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542690    4.951069   16.990178    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.108309    2.464623   17.112519    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702661    4.934249   16.992258    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.289738    2.449059   16.970930    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222085    4.944392   10.003832    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.614186    7.364778    9.981647    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.699125    4.916969   10.019906    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.142317    7.375005    9.972284    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.568829    8.177096   12.313229    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123937    5.737930   12.297742    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.049091    8.160901   12.294427    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621789    5.722938   12.325298    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.044231    6.562140   14.633045    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471398    8.989398   14.644693    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535555    6.577674   14.612052    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.964443    8.998275   14.601262    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.668476   -0.007385   16.922128    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.931305    7.375028   16.918777    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870422   -0.021814   16.964332    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.118970    7.364865   16.939647    ( 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 20:55:16  -185.162161  -3.27
iter:   2 20:57:27  -185.584735  -3.24  -2.72
iter:   3 20:59:40  -185.194567c -3.51  -2.46
iter:   4 21:01:51  -185.009198  -4.30  -2.66
iter:   5 21:04:03  -185.007286c -5.09  -3.40
iter:   6 21:06:15  -185.005706c -5.42  -3.50
iter:   7 21:08:27  -185.004819c -5.42  -3.61
iter:   8 21:10:39  -185.004569c -5.77  -3.78
iter:   9 21:12:48  -185.004506c -6.29  -3.87
iter:  10 21:15:02  -185.004288c -6.31  -3.97
iter:  11 21:17:13  -185.004551c -6.22  -4.06c
iter:  12 21:19:24  -185.004288c -6.76  -4.18c
iter:  13 21:21:36  -185.004332c -6.91  -4.07c
iter:  14 21:23:48  -185.004315c -7.25  -4.29c
iter:  15 21:25:59  -185.004260c -7.20  -4.41c
iter:  16 21:28:07  -185.004151c -7.37  -4.47c
iter:  17 21:30:16  -185.004168c -7.62c -4.64c

Converged after 17 iterations.

Dipole moment: (-23.066863, 2.716552, -0.035916) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -337.567636
Potential:      +61.135017
External:        +0.000000
XC:             +97.768175
Entropy (-ST):   -3.512187
Local:           -4.583631
--------------------------
Free energy:   -186.760262
Extrapolated:  -185.004168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45975    1.43781
  0   478     -0.44544    1.37820
  0   479     -0.42669    1.29515
  0   480     -0.41200    1.22678

  1   477     -0.40061    1.17208
  1   478     -0.37388    1.04014
  1   479     -0.36565    0.99903
  1   480     -0.35141    0.92793


Fermi level: -0.36585

No gap

Forces in eV/Ang:
  0 Pd    0.00556    0.01233    0.01992
  1 Pd    0.00433    0.01155    0.02345
  2 Pd    0.00469    0.00470    0.00813
  3 Pd    0.00136    0.00361   -0.00068
  4 Pd   -0.00377    0.00752   -0.01204
  5 Au    0.00731   -0.00860   -0.00197
  6 Au   -0.00746    0.01166    0.00768
  7 Pd   -0.01763   -0.00503    0.01455
  8 Pd    0.00709    0.00201    0.00072
  9 Au   -0.01238    0.00438   -0.00529
 10 Pd    0.00633    0.00147   -0.01503
 11 Au    0.01415   -0.01396   -0.01233
 12 Au   -0.00989   -0.00848   -0.00199
 13 Pd    0.00773   -0.00771   -0.01155
 14 Pd   -0.00064   -0.00922    0.00003
 15 Pd    0.00751   -0.00844   -0.00017
 16 Pd   -0.00205   -0.01520    0.01759
 17 Pd   -0.00477   -0.00280    0.01118
 18 Pd    0.01011   -0.01072   -0.01074
 19 Pd    0.01357   -0.00105    0.02413
 20 Pd   -0.00112   -0.00960    0.01596
 21 Pd    0.00637    0.00598    0.00463
 22 Pd    0.00217    0.00209   -0.00276
 23 Pd    0.00071    0.01273   -0.01961
 24 Pd   -0.00627    0.00808    0.00940
 25 Pd   -0.01213    0.00170   -0.00328
 26 Pd   -0.00182   -0.00083    0.01144
 27 Pd    0.01280   -0.01019    0.00274
 28 Pd   -0.01376    0.00992   -0.01678
 29 Pd   -0.00288   -0.00178    0.01227
 30 Au    0.00064   -0.00147   -0.00035
 31 Au   -0.00192    0.00152    0.00796
 32 Pd   -0.00592    0.01625   -0.00675
 33 Au   -0.00342    0.00401   -0.00312
 34 Pd   -0.00517    0.01422   -0.02318
 35 Pd    0.00118    0.01547    0.00488
 36 Pd   -0.00662    0.00494    0.00716
 37 Pd    0.01536   -0.00219   -0.02464
 38 Pd    0.01032    0.01855    0.01321
 39 Au   -0.00991   -0.01176   -0.03134
 40 Au    0.00596    0.01258   -0.01323
 41 Pd   -0.01035   -0.01020    0.00800
 42 Pd   -0.01602   -0.01629    0.00586
 43 Au    0.00990    0.00655    0.00743
 44 Pd    0.00470   -0.02079   -0.01640
 45 Au    0.00181   -0.00614   -0.00110
 46 Pd   -0.00539   -0.00302   -0.00123
 47 Pd   -0.01273   -0.00780   -0.00241
 48 Pd   -0.00082   -0.00842    0.00637
 49 Pd    0.00479   -0.00055    0.01138
 50 Pd   -0.00628   -0.00299    0.00307
 51 Pd   -0.01023   -0.00745    0.00717
 52 Pd    0.00646   -0.00530   -0.03071
 53 Pd   -0.00064    0.00211    0.00290
 54 Au    0.00059    0.00941   -0.00892
 55 Pd   -0.01372   -0.00055    0.00820
 56 Pd    0.00096    0.00630    0.01631
 57 Pd   -0.00521   -0.00858   -0.01732
 58 Pd    0.00271    0.00371   -0.00305
 59 Pd    0.00817   -0.00799   -0.00448
 60 Pd    0.01308    0.00008    0.01775
 61 Pd    0.00721    0.00455   -0.00798
 62 Pd   -0.00169    0.00881   -0.03992
 63 Pd    0.00114    0.00520   -0.03644

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.607    42.607   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    219.827   219.827   1.1% |
Hamiltonian:                                26.269     0.113   0.0% |
 Atomic:                                     3.903     2.253   0.0% |
  XC Correction:                             1.649     1.649   0.0% |
 Calculate atomic Hamiltonians:             16.651    16.651   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 5.534     5.534   0.0% |
LCAO initialization:                       222.250     0.377   0.0% |
 LCAO eigensolver:                           9.102     0.004   0.0% |
  Calculate projections:                     0.126     0.126   0.0% |
  DenseAtomicCorrection:                     0.121     0.121   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           1.047     1.047   0.0% |
  Potential matrix:                          7.673     7.673   0.0% |
  Sum over cells:                            0.107     0.107   0.0% |
 LCAO to grid:                             210.710   210.710   1.0% |
 Set positions (LCAO WFS):                   2.061     0.466   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.168     1.168   0.0% |
  ST tci:                                    0.348     0.348   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.661     0.661   0.0% |
Redistribute:                                0.059     0.059   0.0% |
SCF-cycle:                               19675.675   936.675   4.6% |-|
 Davidson:                               16808.061  3476.586  17.2% |------|
  Apply H:                                1391.466  1367.308   6.7% |--|
   HMM T:                                   24.158    24.158   0.1% |
  Subspace diag:                          2727.391     0.038   0.0% |
   calc_h_matrix:                         1891.699   520.682   2.6% ||
    Apply H:                              1371.018  1345.537   6.6% |--|
     HMM T:                                 25.481    25.481   0.1% |
   diagonalize:                             61.922    61.922   0.3% |
   rotate_psi:                             773.731   773.731   3.8% |-|
  calc. matrices:                         5999.214  3268.956  16.1% |-----|
   Apply H:                               2730.258  2682.053  13.2% |----|
    HMM T:                                  48.205    48.205   0.2% |
  diagonalize:                            1758.777  1758.777   8.7% |--|
  rotate_psi:                             1454.628  1454.628   7.2% |--|
 Density:                                 1198.052     0.009   0.0% |
  Atomic density matrices:                   3.180     3.180   0.0% |
  Mix:                                     473.032   473.032   2.3% ||
  Multipole moments:                         0.167     0.167   0.0% |
  Pseudo density:                          721.664   721.657   3.6% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              669.626     2.720   0.0% |
  Atomic:                                  145.342   106.855   0.5% |
   XC Correction:                           38.487    38.487   0.2% |
  Calculate atomic Hamiltonians:           390.377   390.377   1.9% ||
  Communicate:                               0.360     0.360   0.0% |
  Poisson:                                   1.466     1.466   0.0% |
  XC 3D grid:                              129.361   129.361   0.6% |
 Orthonormalize:                            63.261     0.003   0.0% |
  calc_s_matrix:                            10.872    10.872   0.1% |
  inverse-cholesky:                          0.979     0.979   0.0% |
  projections:                              34.930    34.930   0.2% |
  rotate_psi_s:                             16.477    16.477   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      80.013    80.013   0.4% |
-------------------------------------------------------------------
Total:                                             20267.363 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 21:30:52 2023
