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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 12:54:33 2023
Arch:   x86_64
Pid:    79479
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: -14094373.452967

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: 254.17 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 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 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     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 Au    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 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    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 Au     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 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    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 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     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 Au     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 Pd    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 Au    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 Au     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 Au     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 13:02:37  -240.591734
iter:   2 13:05:35  -223.255816  -1.30  -1.20
iter:   3 13:08:35  -216.153899  -1.38  -1.27
iter:   4 13:11:35  -236.887904  -0.80  -1.32
iter:   5 13:14:36  -202.111535  -0.95  -1.37
iter:   6 13:17:41  -191.158223  -1.85  -1.76
iter:   7 13:20:39  -187.931443  -2.21  -1.81
iter:   8 13:23:37  -186.569633  -2.21  -1.87
iter:   9 13:26:47  -186.094443  -2.24  -1.99
iter:  10 13:29:52  -186.382612c -2.89  -2.12
iter:  11 13:32:56  -186.153063c -3.25  -2.16
iter:  12 13:35:51  -185.766065  -3.23  -2.22
iter:  13 13:38:47  -185.581727  -3.20  -2.38
iter:  14 13:41:44  -185.501948c -3.60  -2.55
iter:  15 13:44:39  -185.428443c -3.47  -2.67
iter:  16 13:47:37  -185.439657c -3.99  -2.91
iter:  17 13:50:37  -185.486862c -3.98  -2.88
iter:  18 13:53:37  -185.404432c -4.31  -2.81
iter:  19 13:56:35  -185.402262c -5.04  -3.18
iter:  20 13:59:34  -185.402215c -5.37  -3.23
iter:  21 14:02:33  -185.399954c -4.82  -3.28
iter:  22 14:05:32  -185.400224c -5.18  -3.46
iter:  23 14:08:33  -185.401687c -5.47  -3.54
iter:  24 14:11:33  -185.399386c -5.97  -3.49
iter:  25 14:14:31  -185.399235c -6.05  -3.62
iter:  26 14:17:28  -185.399673c -6.04  -3.72
iter:  27 14:20:24  -185.399359c -6.22  -3.79
iter:  28 14:23:20  -185.399297c -6.55  -3.90
iter:  29 14:26:13  -185.399607c -6.57  -3.99
iter:  30 14:29:06  -185.399035c -6.10  -3.90
iter:  31 14:32:00  -185.398960c -6.64  -4.04c
iter:  32 14:34:54  -185.398984c -7.19  -4.42c
iter:  33 14:37:48  -185.398915c -7.56c -4.52c

Converged after 33 iterations.

Dipole moment: (-32.681132, -1.066370, 0.005351) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -313.653940
Potential:      +43.733885
External:        +0.000000
XC:             +90.471393
Entropy (-ST):   -3.496768
Local:           -4.201870
--------------------------
Free energy:   -187.147299
Extrapolated:  -185.398915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44587    1.45489
  0   476     -0.43200    1.39816
  0   477     -0.42131    1.35225
  0   478     -0.40369    1.27282

  1   475     -0.38423    1.18064
  1   476     -0.36568    1.08961
  1   477     -0.34430    0.98298
  1   478     -0.33780    0.95050


Fermi level: -0.34771

No gap

Forces in eV/Ang:
  0 Pd    0.00242    0.01199    0.04435
  1 Pd    0.05855    0.13049    0.06297
  2 Au   -0.32681    0.07747   -0.81113
  3 Pd   -0.07700    0.26734   -0.19635
  4 Au    0.11144    0.23763    0.00843
  5 Au   -0.00359    0.20623    0.45123
  6 Pd   -0.27324    0.15801    0.06703
  7 Pd   -0.35387    0.21184    0.24466
  8 Pd   -0.07300    0.05070    0.09203
  9 Pd   -0.04441   -0.21913   -0.22384
 10 Pd   -0.01830   -0.14291    0.08309
 11 Pd    0.21049    0.12697   -0.20426
 12 Pd    0.17623    0.09770   -0.04861
 13 Au    0.10959   -0.17160    0.41773
 14 Au    0.11577    0.16356    0.45907
 15 Pd   -0.15688   -0.24807   -0.05624
 16 Pd   -0.01691   -0.25136    0.08184
 17 Au    0.21517    0.00439   -0.40991
 18 Pd    0.09727   -0.04838   -0.00938
 19 Pd   -0.02519   -0.15240   -0.04909
 20 Au   -0.16648   -0.38890    0.21755
 21 Pd    0.01245   -0.01060    0.07513
 22 Pd   -0.07385    0.04501    0.21821
 23 Pd    0.02561   -0.02256    0.09376
 24 Pd    0.17501    0.12482   -0.22553
 25 Pd    0.01119   -0.02410   -0.04555
 26 Pd   -0.12618   -0.06520    0.07225
 27 Pd   -0.02188    0.09830    0.25846
 28 Pd   -0.05789   -0.09969   -0.09481
 29 Pd   -0.08565    0.01641   -0.00344
 30 Pd    0.14803    0.00955   -0.14006
 31 Pd    0.15138   -0.01681   -0.08891
 32 Au    0.23875    0.10959   -0.67524
 33 Pd    0.03299    0.07755   -0.06398
 34 Pd    0.05608    0.14228    0.00778
 35 Au   -0.00644   -0.00630   -0.39512
 36 Pd    0.11193    0.03461    0.17035
 37 Pd   -0.00187   -0.09835    0.23325
 38 Pd    0.07288    0.05667    0.21293
 39 Pd    0.36573   -0.08718    0.27670
 40 Pd    0.10328   -0.06553   -0.21782
 41 Pd   -0.05848   -0.13549   -0.09644
 42 Pd    0.01062    0.13156   -0.20866
 43 Pd   -0.11396   -0.38764   -0.19847
 44 Au   -0.18727   -0.15666    0.62284
 45 Pd   -0.01326    0.02081   -0.07183
 46 Pd   -0.15563   -0.11283    0.05078
 47 Pd    0.06491    0.13024   -0.08682
 48 Pd   -0.06641    0.12110    0.06982
 49 Pd   -0.04268   -0.30666   -0.09076
 50 Pd   -0.01871    0.00366    0.09496
 51 Au   -0.11018   -0.16789   -0.43447
 52 Pd    0.05306    0.21727    0.20875
 53 Pd   -0.03516   -0.25364   -0.07367
 54 Pd    0.16624   -0.13762    0.23228
 55 Pd   -0.00389   -0.18793   -0.04523
 56 Au   -0.24897    0.00804   -0.00716
 57 Pd    0.01631    0.28221   -0.05558
 58 Au    0.20561    0.19579   -0.24877
 59 Pd   -0.01312    0.10159   -0.20190
 60 Au   -0.02285   -0.00615    0.39052
 61 Pd    0.02149    0.16408    0.08414
 62 Pd   -0.07678   -0.09580   -0.05675
 63 Pd   -0.07375    0.23089    0.16913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702514    0.001199   10.004435    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126891    2.470421   10.006297    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.507119    0.007747    9.918887    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950865    2.484106    9.980365    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.388473    3.300259   12.317675    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958206    0.839747   12.361955    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.512476    3.292297   12.323535    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.085649    0.840308   12.341298    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532501    1.643318   14.642868    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954124    4.073707   14.611281    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375500    1.623957   14.641974    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.817143    4.108317   14.613239    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232481    4.924514   16.945636    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.807052    2.440212   16.992271    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388906    4.931100   16.996405    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.942877    2.432565   16.944873    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538110    4.889608   10.008184    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.980082    7.372555    9.959009    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387056    4.909906    9.999062    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793575    7.356876    9.995091    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.198210    8.152351   12.338587    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797338    5.732808   12.324345    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369944    8.195742   12.338654    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961126    5.731612   12.326209    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394831    6.565475   14.611112    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797213    9.007954   14.629110    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202241    6.546472   14.640891    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.631435    9.020194   14.659511    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.371540   -0.009969   16.941016    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.625058    7.373757   16.950154    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.554603    0.000955   16.936492    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.811231    7.370435   16.941607    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.401205    0.010959    9.932476    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799393    2.465127    9.993602    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870350    0.014228   10.000778    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.282863    2.456742    9.960488    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.713464    3.279957   12.333867    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283320    0.809289   12.340158    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.222146    3.282163   12.338126    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.832667    0.810406   12.344503    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225186    1.631695   14.611883    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627775    4.082071   14.624021    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703334    1.651405   14.612799    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109640    4.056856   14.613819    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.521074    4.899078   17.012782    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119710    2.459454   16.943315    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686708    4.903461   16.955575    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.289998    2.470396   16.941816    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208217    4.926854   10.006982    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629355    7.341450    9.990924    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.700401    4.915110   10.009496    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.110018    7.355327    9.956553    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.545107    8.212967   12.337707    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117520    5.708504   12.309466    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.069011    8.177478   12.340060    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633234    5.715075   12.312310    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.027490    6.553796   14.632949    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472783    9.038585   14.628107    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.560362    6.572572   14.608788    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957253    9.020523   14.613475    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.699986   -0.000615   16.989549    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960714    7.388524   16.958912    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857065   -0.009580   16.944823    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113661    7.395206   16.967411    ( 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 14:42:01  -192.643206  -1.51
iter:   2 14:45:00  -198.509090  -1.72  -1.92
iter:   3 14:47:57  -188.835641  -2.11  -1.79
iter:   4 14:50:54  -186.639944  -2.69  -2.08
iter:   5 14:53:54  -186.039229  -3.09  -2.32
iter:   6 14:56:54  -185.853913  -3.40  -2.50
iter:   7 14:59:58  -185.769479c -3.52  -2.64
iter:   8 15:03:04  -185.744080c -3.75  -2.77
iter:   9 15:06:11  -185.739634c -3.94  -2.88
iter:  10 15:09:15  -185.726826c -4.51  -2.95
iter:  11 15:12:16  -185.721218c -4.96  -3.04
iter:  12 15:15:18  -185.717815c -4.89  -3.12
iter:  13 15:18:20  -185.718726c -4.88  -3.18
iter:  14 15:21:22  -185.715097c -5.06  -3.24
iter:  15 15:24:20  -185.716201c -5.30  -3.36
iter:  16 15:27:19  -185.715534c -5.53  -3.34
iter:  17 15:30:22  -185.714549c -5.61  -3.41
iter:  18 15:33:29  -185.714050c -5.64  -3.53
iter:  19 15:36:44  -185.713790c -5.65  -3.55
iter:  20 15:39:50  -185.713511c -6.04  -3.68
iter:  21 15:42:56  -185.713350c -6.08  -3.74
iter:  22 15:46:02  -185.713885c -6.01  -3.75
iter:  23 15:49:14  -185.713367c -6.06  -3.76
iter:  24 15:52:26  -185.713144c -6.50  -3.96
iter:  25 15:55:40  -185.713239c -6.78  -4.00c
iter:  26 15:58:51  -185.713261c -6.90  -4.05c
iter:  27 16:02:18  -185.713186c -6.85  -4.09c
iter:  28 16:05:45  -185.713392c -6.91  -4.14c
iter:  29 16:09:04  -185.713361c -7.20  -4.13c
iter:  30 16:12:21  -185.713276c -7.50c -4.27c

Converged after 30 iterations.

Dipole moment: (-30.631100, -0.693852, 0.010842) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -332.423716
Potential:      +59.773119
External:        +0.000000
XC:             +92.862992
Entropy (-ST):   -3.501085
Local:           -4.175129
--------------------------
Free energy:   -187.463818
Extrapolated:  -185.713276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45311    1.45530
  0   476     -0.43355    1.37443
  0   477     -0.42403    1.33280
  0   478     -0.40785    1.25903

  1   475     -0.38810    1.16482
  1   476     -0.37206    1.08591
  1   477     -0.35468    0.99924
  1   478     -0.35086    0.98015


Fermi level: -0.35483

No gap

Forces in eV/Ang:
  0 Pd   -0.02284    0.01695    0.08918
  1 Pd   -0.01797    0.05545    0.05424
  2 Au    0.03558    0.00048   -0.17875
  3 Pd   -0.01169    0.01814   -0.00252
  4 Au    0.03321   -0.06222   -0.07315
  5 Au   -0.06856   -0.09149   -0.24037
  6 Pd   -0.01657   -0.01363   -0.01304
  7 Pd    0.00654   -0.02244   -0.02070
  8 Pd   -0.08784   -0.01569    0.06517
  9 Pd   -0.01631   -0.00502    0.14989
 10 Pd    0.11442    0.08150    0.14645
 11 Pd    0.01361   -0.02198    0.16039
 12 Pd    0.05772    0.00478   -0.02948
 13 Au    0.02928   -0.00225    0.14036
 14 Au   -0.00122   -0.00484    0.11193
 15 Pd   -0.01309   -0.04988   -0.03614
 16 Pd    0.03326   -0.03924    0.03146
 17 Au   -0.00903   -0.01943   -0.15072
 18 Pd    0.03755   -0.00283   -0.02615
 19 Pd    0.00580   -0.04742    0.00573
 20 Au    0.07233    0.14093   -0.13632
 21 Pd   -0.01270   -0.01030   -0.03126
 22 Pd   -0.06555    0.00545   -0.04483
 23 Pd   -0.00319    0.08156   -0.10524
 24 Pd    0.03862   -0.02560    0.03749
 25 Pd   -0.03871    0.09075    0.09356
 26 Pd   -0.01071   -0.05080    0.07057
 27 Pd   -0.05739   -0.00840    0.06385
 28 Pd   -0.00834   -0.05649    0.02027
 29 Pd   -0.02780   -0.00474    0.05352
 30 Pd   -0.00009   -0.01370   -0.03567
 31 Pd    0.06699    0.04035   -0.04754
 32 Au   -0.08167    0.06466   -0.15927
 33 Pd    0.03108    0.05366    0.03690
 34 Pd    0.05316    0.00329    0.04460
 35 Au    0.01634    0.03768   -0.11030
 36 Pd   -0.12532   -0.02760   -0.09957
 37 Pd    0.03943    0.08257   -0.06966
 38 Pd    0.12241   -0.04103   -0.06669
 39 Pd    0.00676    0.02882   -0.04785
 40 Pd    0.01984    0.05161    0.08601
 41 Pd   -0.00657   -0.03697   -0.01875
 42 Pd   -0.04063   -0.06324    0.09625
 43 Pd    0.00288    0.04420    0.09477
 44 Au   -0.05490    0.03172    0.16174
 45 Pd   -0.05691   -0.04051   -0.03135
 46 Pd   -0.04204   -0.01586   -0.02664
 47 Pd    0.02686    0.00818   -0.10483
 48 Pd   -0.04237   -0.00144    0.05258
 49 Pd   -0.04233   -0.00902    0.02350
 50 Pd   -0.03366   -0.07338    0.03747
 51 Au    0.05886   -0.03781   -0.16043
 52 Pd    0.00827   -0.01861   -0.20526
 53 Pd   -0.00479    0.01445   -0.02528
 54 Pd    0.02912    0.03561   -0.08426
 55 Pd    0.01221   -0.11465    0.00331
 56 Au    0.05696   -0.06859    0.08593
 57 Pd   -0.01357    0.03006    0.06389
 58 Au   -0.06932   -0.10370    0.16829
 59 Pd    0.10296    0.11866    0.10788
 60 Au    0.00823    0.03749    0.13556
 61 Pd   -0.01021    0.02286   -0.03182
 62 Pd   -0.00438   -0.02667   -0.06466
 63 Pd   -0.02892    0.04366   -0.01637

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700184    0.003123   10.014292    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125864    2.478012   10.012804    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.506158    0.008897    9.888867    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948561    2.489781    9.977315    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.393493    3.297198   12.310226    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.951060    0.833211   12.343495    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.506880    3.293132   12.323138    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.081299    0.840995   12.342632    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522375    1.642414   14.650919    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951806    4.070075   14.623610    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387079    1.630359   14.658308    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.821543    4.107846   14.626933    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.240957    4.926397   16.941895    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.811639    2.437541   17.012730    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.390425    4.932923   17.014508    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.939294    2.423879   16.940335    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541311    4.881976   10.012601    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.982205    7.370607    9.937591    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.392324    4.908926    9.996223    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793818    7.349805    9.994986    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.203329    8.161407   12.327573    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796201    5.731592   12.322178    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.362112    8.196945   12.337116    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.961160    5.739730   12.316651    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.401313    6.564599   14.611786    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793366    9.017002   14.638143    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199340    6.540289   14.649219    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625186    9.020721   14.669790    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.369855   -0.017231   16.941766    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620964    7.373499   16.955642    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556697   -0.000326   16.930811    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.820313    7.374372   16.935424    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.396147    0.019207    9.906402    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803077    2.471781    9.996511    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876648    0.016590   10.005503    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.284462    2.460552    9.943462    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702088    3.277593   12.325985    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287373    0.816436   12.336264    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235848    3.278723   12.334251    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.838562    0.812150   12.343484    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.228706    1.636104   14.617688    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626264    4.076320   14.620711    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699280    1.646730   14.619794    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108319    4.055922   14.620804    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.512733    4.900133   17.038366    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113633    2.455558   16.939050    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.680147    4.900217   16.953540    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.293700    2.473093   16.929736    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202890    4.928425   10.013414    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624368    7.336160    9.992066    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.696653    4.907569   10.014722    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.114542    7.349029    9.933780    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546716    8.214129   12.319434    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116525    5.706396   12.305804    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.074386    8.179207   12.334642    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634442    5.700542   12.312009    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.029847    6.546813   14.641739    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471611    9.045704   14.633928    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.556111    6.564623   14.622666    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967719    9.034245   14.621770    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700513    0.003177   17.009124    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.959963    7.393220   16.956814    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855521   -0.013701   16.937327    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109621    7.403003   16.968120    ( 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 16:17:28  -187.703534  -2.28
iter:   2 16:20:48  -191.380066  -2.16  -2.20
iter:   3 16:24:00  -186.916393  -2.52  -1.99
iter:   4 16:27:16  -185.871219  -3.40  -2.33
iter:   5 16:30:26  -185.797745  -3.98  -2.85
iter:   6 16:33:33  -185.786083c -4.35  -3.02
iter:   7 16:36:39  -185.778748c -4.68  -3.09
iter:   8 16:39:48  -185.773477c -4.51  -3.23
iter:   9 16:42:56  -185.772756c -5.05  -3.39
iter:  10 16:46:16  -185.772655c -5.51  -3.47
iter:  11 16:49:33  -185.773124c -5.61  -3.49
iter:  12 16:52:50  -185.771658c -5.84  -3.51
iter:  13 16:56:03  -185.771374c -5.46  -3.68
iter:  14 16:59:10  -185.771416c -6.20  -3.78
iter:  15 17:02:17  -185.771385c -6.45  -3.88
iter:  16 17:05:33  -185.771290c -6.43  -3.92
iter:  17 17:08:47  -185.771230c -6.14  -3.90
iter:  18 17:11:58  -185.771199c -6.48  -4.13c
iter:  19 17:15:08  -185.771068c -6.99  -4.26c
iter:  20 17:18:28  -185.771094c -7.01  -4.44c
iter:  21 17:22:06  -185.771106c -7.50c -4.57c

Converged after 21 iterations.

Dipole moment: (-30.035697, -0.326120, 0.013003) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -334.765061
Potential:      +61.526219
External:        +0.000000
XC:             +93.503728
Entropy (-ST):   -3.500618
Local:           -4.285684
--------------------------
Free energy:   -187.521416
Extrapolated:  -185.771106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45814    1.45521
  0   476     -0.43740    1.36924
  0   477     -0.42686    1.32288
  0   478     -0.41175    1.25365

  1   475     -0.39130    1.15577
  1   476     -0.37697    1.08517
  1   477     -0.35992    1.00013
  1   478     -0.35619    0.98147


Fermi level: -0.35989

No gap

Forces in eV/Ang:
  0 Pd    0.01871    0.00332    0.04207
  1 Pd   -0.00725   -0.01780    0.01061
  2 Au    0.01615   -0.00372   -0.10447
  3 Pd    0.00744   -0.03156   -0.00579
  4 Au   -0.02273   -0.06078    0.06886
  5 Au    0.00877   -0.03069   -0.09995
  6 Pd    0.05659   -0.03663    0.05571
  7 Pd    0.07623   -0.05217   -0.05041
  8 Pd    0.01881   -0.01555   -0.06778
  9 Pd    0.01413    0.04424    0.09602
 10 Pd    0.01838    0.06097   -0.02329
 11 Pd   -0.05190   -0.04980    0.09639
 12 Pd   -0.00405   -0.02657    0.03270
 13 Au    0.00899    0.02449    0.11963
 14 Au   -0.02562   -0.01480    0.05799
 15 Pd    0.01308    0.02473    0.01955
 16 Pd    0.02988    0.02678   -0.01284
 17 Au   -0.01196   -0.01823   -0.12032
 18 Pd   -0.00156    0.00234   -0.04671
 19 Pd    0.00329    0.02366   -0.00290
 20 Au    0.02459    0.07206   -0.03659
 21 Pd    0.01158    0.00732    0.03154
 22 Pd   -0.00279   -0.00836   -0.03838
 23 Pd   -0.01400    0.03222   -0.01810
 24 Pd   -0.04491   -0.04301    0.04911
 25 Pd   -0.02060    0.01547    0.00406
 26 Pd    0.03943    0.02814   -0.06937
 27 Pd   -0.00878   -0.02054   -0.09872
 28 Pd   -0.00027   -0.01203    0.07409
 29 Pd    0.01229   -0.01565    0.07303
 30 Pd   -0.03114   -0.00791    0.05587
 31 Pd   -0.00515    0.02577    0.00635
 32 Au   -0.03083    0.00378   -0.07120
 33 Pd    0.02450    0.00081    0.00592
 34 Pd   -0.01019   -0.00743   -0.00161
 35 Au   -0.00616    0.00728   -0.11047
 36 Pd   -0.03414   -0.04374   -0.02510
 37 Pd    0.00305    0.05387   -0.04688
 38 Pd   -0.00344   -0.04285   -0.04354
 39 Pd   -0.08697    0.02303   -0.05899
 40 Pd   -0.03079    0.04475    0.06064
 41 Pd    0.02159    0.00396   -0.01827
 42 Pd   -0.01272   -0.02962    0.05170
 43 Pd    0.01231    0.06396    0.06221
 44 Au   -0.00830    0.02664    0.10177
 45 Pd   -0.02538   -0.00768    0.03378
 46 Pd    0.00784    0.00836    0.01526
 47 Pd   -0.00872   -0.01591   -0.02036
 48 Pd   -0.01300   -0.02001    0.00037
 49 Pd    0.01724    0.04051    0.02380
 50 Pd   -0.01479   -0.00527   -0.01975
 51 Au    0.00187    0.00766   -0.09209
 52 Pd   -0.00456   -0.06820   -0.06524
 53 Pd    0.00226    0.07488    0.01936
 54 Pd    0.00784    0.02525   -0.08803
 55 Pd   -0.00057    0.04889    0.05816
 56 Au    0.02451    0.00956   -0.00940
 57 Pd    0.01405   -0.06333   -0.03718
 58 Au   -0.00435   -0.01937    0.04799
 59 Pd    0.01305   -0.01231    0.04020
 60 Au    0.00290    0.00352    0.12956
 61 Pd    0.00741   -0.02210   -0.02143
 62 Pd    0.01716    0.00606   -0.00119
 63 Pd   -0.01315   -0.02316    0.00741

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701797    0.004439   10.024345    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124822    2.479514   10.017312    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.505918    0.009347    9.857239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948149    2.489479    9.974045    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.393150    3.289145   12.316614    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.949305    0.827640   12.325129    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510590    3.289470   12.330991    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.087692    0.835491   12.337839    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.520333    1.640242   14.645553    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952505    4.073246   14.640352    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394216    1.640400   14.662348    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.817588    4.101658   14.644406    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.244982    4.924159   16.944516    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.815432    2.438711   17.040043    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388280    4.932677   17.032710    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.938626    2.422136   16.940789    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546591    4.880925   10.013175    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.982792    7.367350    9.909840    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.394879    4.908540    9.988633    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794208    7.349178    9.994240    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.207737    8.172507   12.319434    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797392    5.732025   12.326061    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.358059    8.196580   12.332621    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959426    5.747309   12.310854    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.398944    6.559158   14.617345    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789051    9.022668   14.642113    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202735    6.541183   14.643627    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621291    9.018752   14.662163    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.368765   -0.022472   16.951581    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620426    7.371363   16.967827    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.554237   -0.001871   16.935222    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.824281    7.379394   16.933199    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391367    0.023790    9.881779    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808135    2.475104    9.998109    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.878191    0.017437   10.007269    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.284237    2.463066    9.918947    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693473    3.270877   12.320399    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289438    0.826093   12.329739    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.241451    3.271826   12.328060    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.831412    0.815458   12.336757    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226598    1.643602   14.626970    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628222    4.073655   14.616260    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695951    1.641600   14.628401    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108741    4.061830   14.630905    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.507009    4.903217   17.066629    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.107599    2.453044   16.941458    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.677552    4.899320   16.955105    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.294434    2.472845   16.921465    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.198518    4.927100   10.016539    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624408    7.337594    9.995211    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692982    4.903783   10.014765    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.115961    7.346440    9.909169    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547087    8.206667   12.304359    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116205    5.714153   12.306481    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.078699    8.182497   12.321874    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634835    5.700075   12.319533    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.032595    6.545305   14.644015    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473148    9.041756   14.630897    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.555063    6.559952   14.633339    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.973706    9.038827   14.629385    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700981    0.005172   17.037258    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.960800    7.393160   16.953561    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856746   -0.015163   16.933736    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105711    7.404488   16.970481    ( 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 17:27:08  -186.518679  -2.51
iter:   2 17:30:29  -186.111059  -2.70  -2.36
iter:   3 17:33:38  -185.946697  -3.61  -2.67
iter:   4 17:36:45  -185.831563c -4.15  -2.70
iter:   5 17:39:51  -185.816425c -4.59  -3.00
iter:   6 17:43:03  -185.808508c -4.52  -3.15
iter:   7 17:46:16  -185.807285c -4.98  -3.34
iter:   8 17:49:28  -185.806068c -5.21  -3.44
iter:   9 17:52:37  -185.806346c -5.70  -3.52
iter:  10 17:55:43  -185.809762c -5.39  -3.57
iter:  11 17:58:52  -185.806549c -5.54  -3.41
iter:  12 18:02:05  -185.805510c -5.88  -3.66
iter:  13 18:05:19  -185.805645c -6.24  -3.85
iter:  14 18:08:29  -185.805462c -6.50  -3.89
iter:  15 18:11:42  -185.805562c -6.46  -3.97
iter:  16 18:14:57  -185.805438c -6.47  -4.08c
iter:  17 18:18:04  -185.805426c -6.72  -3.98
iter:  18 18:21:09  -185.805222c -6.85  -4.17c
iter:  19 18:24:12  -185.805247c -7.24  -4.30c
iter:  20 18:27:22  -185.805166c -7.21  -4.35c
iter:  21 18:30:31  -185.805190c -7.21  -4.44c
iter:  22 18:33:39  -185.805137c -7.58c -4.53c

Converged after 22 iterations.

Dipole moment: (-30.221970, -0.236058, 0.015694) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -340.920948
Potential:      +66.623927
External:        +0.000000
XC:             +94.532678
Entropy (-ST):   -3.493839
Local:           -4.293875
--------------------------
Free energy:   -187.552057
Extrapolated:  -185.805137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46241    1.45460
  0   476     -0.44148    1.36775
  0   477     -0.42962    1.31539
  0   478     -0.41557    1.25081

  1   475     -0.39403    1.14749
  1   476     -0.37998    1.07816
  1   477     -0.36281    0.99247
  1   478     -0.35847    0.97075


Fermi level: -0.36432

No gap

Forces in eV/Ang:
  0 Pd    0.01036   -0.00591   -0.01211
  1 Pd    0.00777   -0.01895    0.00067
  2 Au    0.00217   -0.00685   -0.06538
  3 Pd    0.01386   -0.01380   -0.00897
  4 Au   -0.02928    0.05650    0.04400
  5 Au    0.04048    0.00326   -0.02653
  6 Pd    0.01963    0.02129    0.04795
  7 Pd    0.04149   -0.02046   -0.02357
  8 Pd    0.05159   -0.00063   -0.04284
  9 Pd   -0.00998    0.04507    0.05016
 10 Pd   -0.02895   -0.04476   -0.00326
 11 Pd   -0.01800   -0.00383    0.03826
 12 Pd   -0.02988   -0.00372    0.02368
 13 Au   -0.02467   -0.00095    0.07458
 14 Au   -0.01180   -0.00309    0.04151
 15 Pd    0.00287    0.01904    0.02709
 16 Pd   -0.00131    0.02071    0.00097
 17 Au   -0.00275    0.00456   -0.06452
 18 Pd   -0.00954   -0.01337    0.00842
 19 Pd    0.00008    0.03009   -0.00438
 20 Au   -0.03606   -0.00612   -0.01639
 21 Pd   -0.00422   -0.01685    0.03876
 22 Pd    0.00016   -0.01662   -0.01128
 23 Pd    0.01063   -0.02605    0.00795
 24 Pd   -0.01834   -0.02466    0.01919
 25 Pd   -0.02068   -0.02424   -0.00932
 26 Pd    0.01255    0.02697   -0.03386
 27 Pd    0.04134    0.01557   -0.04791
 28 Pd   -0.00545    0.02133    0.00369
 29 Pd    0.01209   -0.00654    0.01072
 30 Pd   -0.00843    0.00608    0.02569
 31 Pd   -0.02003   -0.01126    0.00416
 32 Au    0.01774   -0.02108   -0.04159
 33 Pd   -0.00777   -0.01793   -0.01399
 34 Pd   -0.02482   -0.01472   -0.03006
 35 Au   -0.00050   -0.01234   -0.07783
 36 Pd    0.05970   -0.00889    0.00895
 37 Pd   -0.03699   -0.01338    0.00997
 38 Pd   -0.05805   -0.00261   -0.00671
 39 Pd   -0.03423   -0.03078   -0.02128
 40 Pd   -0.05298   -0.01424   -0.00661
 41 Pd    0.01052    0.02356   -0.01215
 42 Pd    0.02802   -0.00922   -0.01013
 43 Pd    0.01759    0.00752    0.01421
 44 Au    0.00869    0.00209    0.05369
 45 Pd    0.02054    0.00997    0.03243
 46 Pd    0.01490    0.00972    0.02790
 47 Pd   -0.01544   -0.01419    0.03653
 48 Pd    0.01386    0.00202   -0.00148
 49 Pd    0.02863    0.02229   -0.00094
 50 Pd    0.00430    0.03078   -0.00654
 51 Au   -0.01710    0.01382   -0.04147
 52 Pd    0.00984   -0.01390   -0.00392
 53 Pd    0.00098    0.00960   -0.01122
 54 Pd    0.01982    0.00905   -0.07138
 55 Pd   -0.00065    0.06510    0.00968
 56 Au   -0.00923    0.05663   -0.01461
 57 Pd    0.00743   -0.02204   -0.06196
 58 Au    0.01983    0.01692   -0.02252
 59 Pd   -0.02910   -0.03288   -0.02955
 60 Au   -0.00469   -0.02024    0.07115
 61 Pd    0.01412   -0.01816    0.01803
 62 Pd    0.00306    0.01027    0.01813
 63 Pd   -0.00128   -0.02747    0.01851

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703039    0.004472   10.027933    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.125304    2.479207   10.020294    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.506161    0.008759    9.832360    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949412    2.488786    9.971270    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.390242    3.293861   12.322422    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.952558    0.824697   12.311255    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.513023    3.291560   12.339582    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.094277    0.831200   12.333451    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524312    1.639296   14.640257    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950715    4.079559   14.655256    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395201    1.638665   14.667281    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.815046    4.099258   14.658200    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.244023    4.923475   16.947540    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.814145    2.438310   17.062809    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.386384    4.932540   17.047796    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.938014    2.422193   16.943507    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548680    4.881683   10.014581    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.982961    7.366596    9.888094    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.395564    4.906353    9.987039    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794407    7.351424    9.993444    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.205395    8.177340   12.311865    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796805    5.729477   12.331841    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.354966    8.194456   12.329271    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960434    5.747888   12.307784    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.397362    6.553950   14.621851    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783990    9.023244   14.644329    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204705    6.543565   14.639610    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624351    9.020460   14.656025    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367312   -0.022761   16.954972    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620936    7.369804   16.974021    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552855   -0.001786   16.938553    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.824860    7.380227   16.931601    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391019    0.024195    9.863016    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.809356    2.475212    9.997418    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876791    0.016132   10.004816    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.284542    2.463041    9.897372    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696355    3.267199   12.317912    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.285927    0.828787   12.328165    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238475    3.268667   12.324275    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.826041    0.812589   12.331517    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.219528    1.644842   14.630242    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629846    4.074793   14.612579    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697871    1.637597   14.631317    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111039    4.064504   14.637593    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.504615    4.904734   17.087951    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.107239    2.452703   16.945523    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.677302    4.899656   16.958814    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.293421    2.471424   16.921186    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.197913    4.927353   10.018830    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627098    7.339904    9.996293    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691618    4.905037   10.015192    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.115261    7.346123    9.891118    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548944    8.202893   12.294748    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116018    5.717183   12.304176    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.083908    8.185202   12.306918    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635175    5.705261   12.322829    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.032872    6.550905   14.644950    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474262    9.039326   14.623079    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.556237    6.558778   14.636958    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974063    9.039065   14.629679    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.700613    0.003906   17.059550    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.962767    7.391745   16.954577    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857144   -0.015150   16.933343    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.103472    7.402965   16.973737    ( 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 18:38:10  -186.288943  -2.77
iter:   2 18:41:16  -187.274905  -2.76  -2.46
iter:   3 18:44:21  -186.227273  -3.06  -2.27
iter:   4 18:47:26  -185.834728  -3.99  -2.54
iter:   5 18:50:35  -185.827975c -4.63  -3.16
iter:   6 18:53:43  -185.822562c -4.78  -3.25
iter:   7 18:56:48  -185.820695c -4.99  -3.38
iter:   8 19:00:24  -185.819748c -5.39  -3.53
iter:   9 19:03:29  -185.819360c -6.00  -3.63
iter:  10 19:06:35  -185.819569c -5.80  -3.68
iter:  11 19:09:44  -185.819573c -5.80  -3.80
iter:  12 19:12:52  -185.819793c -6.12  -3.89
iter:  13 19:15:58  -185.819032c -6.50  -3.83
iter:  14 19:19:02  -185.819162c -6.84  -4.07c
iter:  15 19:22:08  -185.818845c -6.80  -4.14c
iter:  16 19:25:12  -185.818881c -7.01  -4.25c
iter:  17 19:28:19  -185.818801c -7.15  -4.31c
iter:  18 19:31:28  -185.818859c -7.10  -4.39c
iter:  19 19:34:32  -185.818702c -7.19  -4.28c
iter:  20 19:37:36  -185.818789c -7.37  -4.43c
iter:  21 19:40:39  -185.818706c -7.40  -4.62c
iter:  22 19:43:43  -185.818746c -8.01c -4.72c

Converged after 22 iterations.

Dipole moment: (-29.954490, -0.210667, 0.014636) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -345.606399
Potential:      +70.465250
External:        +0.000000
XC:             +95.374699
Entropy (-ST):   -3.487953
Local:           -4.308320
--------------------------
Free energy:   -187.562722
Extrapolated:  -185.818746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46648    1.45676
  0   476     -0.44499    1.36770
  0   477     -0.43227    1.31149
  0   478     -0.41874    1.24919

  1   475     -0.39644    1.14206
  1   476     -0.38265    1.07394
  1   477     -0.36581    0.98987
  1   478     -0.36026    0.96216


Fermi level: -0.36783

No gap

Forces in eV/Ang:
  0 Pd   -0.00188   -0.00239   -0.02953
  1 Pd    0.01535   -0.01607   -0.00181
  2 Au    0.00520   -0.00203   -0.02149
  3 Pd    0.01002   -0.00593    0.00643
  4 Au   -0.02357    0.01778    0.05163
  5 Au    0.03676    0.02932    0.00843
  6 Pd    0.01746    0.02219    0.01832
  7 Pd    0.00933   -0.00254   -0.00070
  8 Pd    0.05043   -0.00055   -0.00919
  9 Pd    0.00064    0.01550    0.01642
 10 Pd   -0.04327   -0.03640   -0.01810
 11 Pd   -0.00517    0.00020    0.00451
 12 Pd   -0.02648    0.00228    0.01194
 13 Au   -0.02709   -0.00854    0.02252
 14 Au   -0.00293   -0.00390    0.03097
 15 Pd   -0.00415    0.01562    0.03416
 16 Pd   -0.01502    0.01438    0.00679
 17 Au    0.00113    0.00303   -0.00698
 18 Pd   -0.00666    0.00278    0.02762
 19 Pd   -0.00878    0.01050   -0.00107
 20 Au   -0.03079   -0.02609    0.01752
 21 Pd    0.00685    0.00301    0.02175
 22 Pd    0.00114   -0.02207    0.00388
 23 Pd    0.00261   -0.01226    0.02248
 24 Pd   -0.00333   -0.00223    0.00366
 25 Pd    0.00281   -0.03436   -0.01125
 26 Pd   -0.00312    0.02940    0.00064
 27 Pd    0.02066    0.01476   -0.02693
 28 Pd    0.00251    0.01521   -0.02444
 29 Pd    0.00227    0.00907   -0.02655
 30 Pd    0.00071    0.00463   -0.00833
 31 Pd   -0.01854   -0.02261    0.00840
 32 Au    0.02355   -0.01846   -0.02605
 33 Pd   -0.02047   -0.02153   -0.00443
 34 Pd   -0.01477   -0.00919   -0.03656
 35 Au    0.00179   -0.01238   -0.00365
 36 Pd    0.04031    0.00628    0.01818
 37 Pd   -0.02405   -0.02107    0.01564
 38 Pd   -0.03858    0.01457    0.01398
 39 Pd   -0.01321   -0.01139   -0.00742
 40 Pd   -0.03018   -0.01752   -0.01892
 41 Pd    0.00413    0.01167    0.00561
 42 Pd    0.02241    0.00662   -0.01753
 43 Pd    0.00146   -0.00173    0.00507
 44 Au    0.01274   -0.00124    0.01305
 45 Pd    0.02926    0.00429    0.01418
 46 Pd    0.00842    0.00526    0.01200
 47 Pd   -0.01493   -0.00812    0.03181
 48 Pd    0.02439    0.00794    0.00703
 49 Pd    0.01338    0.01264   -0.02408
 50 Pd    0.00790    0.02461    0.00199
 51 Au    0.00068    0.00726   -0.01129
 52 Pd    0.01261   -0.00818    0.01402
 53 Pd    0.00230   -0.00086   -0.00082
 54 Pd    0.00047   -0.01316   -0.02637
 55 Pd   -0.00014    0.04163   -0.01137
 56 Au   -0.00148    0.03960   -0.02268
 57 Pd    0.01108   -0.01489   -0.03140
 58 Au    0.00577    0.02961   -0.04002
 59 Pd   -0.03559   -0.03337   -0.02395
 60 Au   -0.00653   -0.01558   -0.00057
 61 Pd    0.00245   -0.00784    0.02544
 62 Pd   -0.00900    0.00336    0.01029
 63 Pd    0.01278   -0.01318    0.00570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702837    0.004359   10.025868    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.127126    2.477488   10.021216    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.507634    0.008308    9.823142    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950926    2.487730    9.971711    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.386797    3.295932   12.329717    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.957251    0.826659   12.306261    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.516037    3.294429   12.343609    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.097410    0.829423   12.331896    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530814    1.638766   14.638453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950372    4.083079   14.662469    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391092    1.634848   14.667328    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.813662    4.098283   14.663744    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.240856    4.923513   16.949509    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.810624    2.437332   17.071730    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.385431    4.931749   17.055786    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937392    2.423997   16.948213    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547610    4.883587   10.015971    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.982808    7.366557    9.881277    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.395154    4.906326    9.989893    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793393    7.352908    9.993250    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.201975    8.177035   12.310871    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797483    5.729316   12.335482    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.353845    8.191154   12.328307    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960852    5.747456   12.308814    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396741    6.552116   14.623985    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782881    9.019954   14.644383    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204805    6.547459   14.639407    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626970    9.022456   14.651458    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367323   -0.021421   16.953002    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.621136    7.370572   16.972594    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552440   -0.001357   16.938019    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.823145    7.377990   16.931966    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.392793    0.022503    9.854580    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.807319    2.472952    9.997204    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.875106    0.014568   10.000053    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.285000    2.461873    9.891506    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700535    3.266820   12.318459    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282573    0.827758   12.328749    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.234167    3.269305   12.324292    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.822724    0.811048   12.328552    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214260    1.643592   14.629771    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630753    4.076250   14.612423    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700652    1.636770   14.631034    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111840    4.065861   14.640998    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.505345    4.905454   17.095354    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.110278    2.452695   16.947984    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.678048    4.900359   16.960798    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291487    2.470011   16.924115    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.200524    4.928245   10.020719    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628982    7.342314    9.993775    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691976    4.907646   10.015798    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.115986    7.346763    9.884450    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550977    8.200449   12.292028    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116270    5.718311   12.303488    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.085163    8.184604   12.299159    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635360    5.710748   12.322258    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.033683    6.556403   14.643093    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475811    9.036769   14.618120    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.556236    6.561024   14.634694    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.970689    9.035941   14.628145    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.699811    0.002068   17.065359    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.963352    7.390484   16.957589    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.856121   -0.014904   16.933930    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.104413    7.401156   16.974794    ( 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 19:48:08  -185.992662  -3.19
iter:   2 19:51:14  -186.014101  -3.32  -2.72
iter:   3 19:54:22  -186.015753c -3.72  -2.75
iter:   4 19:57:47  -185.830185c -4.28  -2.66
iter:   5 20:01:07  -185.826690c -5.16  -3.33
iter:   6 20:04:10  -185.825036c -5.18  -3.51
iter:   7 20:07:13  -185.824300c -5.46  -3.66
iter:   8 20:10:18  -185.824320c -5.94  -3.78
iter:   9 20:13:22  -185.824131c -6.38  -3.86
iter:  10 20:16:28  -185.824522c -6.25  -3.86
iter:  11 20:19:30  -185.824137c -6.27  -3.89
iter:  12 20:22:34  -185.824050c -6.74  -4.12c
iter:  13 20:25:38  -185.824032c -7.03  -4.20c
iter:  14 20:28:45  -185.824053c -7.28  -4.25c
iter:  15 20:31:49  -185.823903c -7.16  -4.31c
iter:  16 20:34:45  -185.823994c -7.19  -4.26c
iter:  17 20:37:47  -185.823903c -7.39  -4.32c
iter:  18 20:40:53  -185.823858c -7.56c -4.51c

Converged after 18 iterations.

Dipole moment: (-29.875153, -0.195427, 0.014713) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -348.125855
Potential:      +72.599469
External:        +0.000000
XC:             +95.753147
Entropy (-ST):   -3.485791
Local:           -4.307723
--------------------------
Free energy:   -187.566753
Extrapolated:  -185.823858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46859    1.45932
  0   476     -0.44656    1.36815
  0   477     -0.43404    1.31287
  0   478     -0.42046    1.25036

  1   475     -0.39756    1.14039
  1   476     -0.38397    1.07320
  1   477     -0.36709    0.98895
  1   478     -0.36102    0.95861


Fermi level: -0.36930

No gap

Forces in eV/Ang:
  0 Pd    0.00045    0.00039   -0.01249
  1 Pd    0.01091   -0.00650    0.00494
  2 Au    0.00024   -0.00035    0.00829
  3 Pd    0.00725    0.00912    0.00703
  4 Au    0.01204    0.01536    0.01459
  5 Au   -0.00610   -0.00681    0.00007
  6 Pd   -0.00688    0.00728    0.00137
  7 Pd   -0.00513    0.00454    0.00656
  8 Pd    0.00671    0.00001    0.00263
  9 Pd   -0.00171    0.00984    0.02134
 10 Pd   -0.01294   -0.01215    0.00162
 11 Pd    0.00921   -0.00197    0.00606
 12 Pd   -0.00673   -0.00289   -0.00237
 13 Au   -0.00769   -0.00868   -0.01457
 14 Au    0.00187   -0.00061    0.01367
 15 Pd   -0.00565    0.00500    0.02546
 16 Pd   -0.00962    0.00007    0.00421
 17 Au    0.00573   -0.00253    0.01548
 18 Pd    0.00314   -0.00091    0.03367
 19 Pd   -0.00749   -0.00261   -0.00204
 20 Au   -0.00108    0.00497    0.00465
 21 Pd    0.00741   -0.00684    0.00451
 22 Pd   -0.00159   -0.00003   -0.00073
 23 Pd    0.00243   -0.00127    0.01127
 24 Pd   -0.00193   -0.00018    0.01280
 25 Pd   -0.00120   -0.00323   -0.00424
 26 Pd    0.00298    0.00095    0.01591
 27 Pd   -0.00202    0.00660   -0.02006
 28 Pd    0.00390   -0.00387   -0.02442
 29 Pd   -0.00027    0.01159   -0.02847
 30 Pd   -0.00058   -0.00443   -0.01955
 31 Pd   -0.00958   -0.01202    0.01213
 32 Au    0.01039   -0.00851   -0.01502
 33 Pd   -0.01673    0.00289    0.01384
 34 Pd    0.00204   -0.00082   -0.01658
 35 Au    0.00097    0.00180    0.03882
 36 Pd    0.00126    0.00430    0.01674
 37 Pd    0.00059   -0.00524    0.00667
 38 Pd   -0.00168    0.01377    0.01668
 39 Pd    0.01296   -0.00135   -0.01106
 40 Pd   -0.00004    0.00001   -0.00582
 41 Pd   -0.00156    0.00204    0.00872
 42 Pd    0.00487    0.00231   -0.00767
 43 Pd   -0.00630   -0.00271    0.00546
 44 Au    0.00207    0.00621   -0.01269
 45 Pd    0.00656   -0.00610   -0.00717
 46 Pd   -0.00202    0.00332   -0.00998
 47 Pd   -0.00913   -0.00431   -0.00045
 48 Pd    0.01097   -0.00272    0.00911
 49 Pd   -0.00332    0.00752   -0.02592
 50 Pd    0.00654    0.00033    0.00475
 51 Au    0.00902   -0.00278    0.00205
 52 Pd    0.00427    0.00634   -0.01119
 53 Pd   -0.00147   -0.00840   -0.00190
 54 Pd   -0.01077   -0.00555   -0.01613
 55 Pd    0.00035   -0.00141   -0.00426
 56 Au   -0.00868   -0.00539   -0.00816
 57 Pd    0.00483    0.00787   -0.00729
 58 Au    0.00434    0.00060   -0.00614
 59 Pd   -0.00422   -0.00011   -0.00377
 60 Au   -0.00274    0.00077   -0.04001
 61 Pd   -0.00805   -0.00293    0.01182
 62 Pd   -0.00921    0.00298   -0.00331
 63 Pd    0.00908   -0.00334   -0.00083

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    62.861    62.860   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    300.303   300.303   1.1% |
Hamiltonian:                                36.158     0.142   0.0% |
 Atomic:                                     6.076     3.556   0.0% |
  XC Correction:                             2.520     2.520   0.0% |
 Calculate atomic Hamiltonians:             22.147    22.147   0.1% |
 Communicate:                                0.022     0.022   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 7.705     7.705   0.0% |
LCAO initialization:                       279.156     0.530   0.0% |
 LCAO eigensolver:                          13.626     0.004   0.0% |
  Calculate projections:                     0.157     0.157   0.0% |
  DenseAtomicCorrection:                     0.148     0.148   0.0% |
  Distribute overlap matrix:                 0.165     0.165   0.0% |
  Orbital Layouts:                           1.613     1.613   0.0% |
  Potential matrix:                         11.407    11.407   0.0% |
  Sum over cells:                            0.131     0.131   0.0% |
 LCAO to grid:                             261.930   261.930   0.9% |
 Set positions (LCAO WFS):                   3.069     0.797   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.689     1.689   0.0% |
  ST tci:                                    0.473     0.473   0.0% |
  mktci:                                     0.106     0.106   0.0% |
PWDescriptor:                                1.267     1.267   0.0% |
Redistribute:                                0.101     0.101   0.0% |
SCF-cycle:                               27237.009  1414.262   5.0% |-|
 Davidson:                               23251.325  4945.824  17.6% |------|
  Apply H:                                1832.607  1799.333   6.4% |--|
   HMM T:                                   33.273    33.273   0.1% |
  Subspace diag:                          3706.219     0.052   0.0% |
   calc_h_matrix:                         2510.442   741.487   2.6% ||
    Apply H:                              1768.954  1733.102   6.2% |-|
     HMM T:                                 35.852    35.852   0.1% |
   diagonalize:                            102.758   102.758   0.4% |
   rotate_psi:                            1092.967  1092.967   3.9% |-|
  calc. matrices:                         8300.179  4685.984  16.7% |------|
   Apply H:                               3614.195  3545.868  12.7% |----|
    HMM T:                                  68.328    68.328   0.2% |
  diagonalize:                            2450.075  2450.075   8.7% |--|
  rotate_psi:                             2016.421  2016.421   7.2% |--|
 Density:                                 1652.697     0.011   0.0% |
  Atomic density matrices:                   4.340     4.340   0.0% |
  Mix:                                     632.149   632.149   2.3% ||
  Multipole moments:                         0.203     0.203   0.0% |
  Pseudo density:                         1015.995  1015.986   3.6% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              826.251     3.580   0.0% |
  Atomic:                                  131.639    74.031   0.3% |
   XC Correction:                           57.608    57.608   0.2% |
  Calculate atomic Hamiltonians:           505.541   505.541   1.8% ||
  Communicate:                               0.145     0.145   0.0% |
  Poisson:                                   1.743     1.743   0.0% |
  XC 3D grid:                              183.604   183.604   0.7% |
 Orthonormalize:                            92.475     0.003   0.0% |
  calc_s_matrix:                            16.338    16.338   0.1% |
  inverse-cholesky:                          1.601     1.601   0.0% |
  projections:                              49.734    49.734   0.2% |
  rotate_psi_s:                             24.799    24.799   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     111.171   111.171   0.4% |
-------------------------------------------------------------------
Total:                                             28028.027 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:41:41 2023
